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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:25 UTC

Update Date

2022-03-07 02:53:23 UTC

HMDB ID

HMDB0032548

Secondary Accession Numbers

HMDB32548

Metabolite Identification

Common Name

Undecanal propyleneglycol acetal

Description

Undecanal propyleneglycol acetal belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on Undecanal propyleneglycol acetal.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032548
     RDKit          3D
Undecanal propyleneglycol acetal
 44 44  0  0  0  0  0  0  0  0999 V2000
    6.7649    1.2959    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    1.0657   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.9615   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.1751    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.3178    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.5639   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -0.6867    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -0.9386   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -1.0402    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -1.2947   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -1.3863    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -1.6165   -0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -0.3420   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573    0.5256    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    1.8897   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -0.1988    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    0.4569    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7647    1.3889   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492    2.2519    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    0.1944   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    1.9474   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.8982   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    0.8071   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -0.0192    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -1.1258   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.5883    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -1.1633    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -1.4918   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.2884   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.2591    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -1.5650    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -0.0221   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -1.8432   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.1390    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.9032    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -2.2848   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -0.4789   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -2.1803    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -0.0942   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -0.2992   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963    0.6349    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.9413   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    2.6485   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    2.1270    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END


  Mrv0541 05061306332D          

 16 16  0  0  0  0            999 V2000
   -0.8633    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076    6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    6.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677    6.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    7.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032548

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC1OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3

> <INCHI_KEY>
ZOJCTKZSRSUPTO-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.901723612213335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-decyl-4-methyl-1,3-dioxolane

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.855680282

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.042878951001777

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
67.43440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-decyl-4-methyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032548
     RDKit          3D
Undecanal propyleneglycol acetal
 44 44  0  0  0  0  0  0  0  0999 V2000
    6.7649    1.2959    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    1.0657   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.9615   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.1751    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.3178    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.5639   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -0.6867    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -0.9386   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -1.0402    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -1.2947   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -1.3863    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -1.6165   -0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -0.3420   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573    0.5256    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    1.8897   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -0.1988    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    0.4569    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7647    1.3889   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492    2.2519    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    0.1944   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    1.9474   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.8982   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    0.8071   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -0.0192    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -1.1258   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.5883    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -1.1633    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -1.4918   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.2884   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.2591    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -1.5650    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -0.0221   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -1.8432   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.1390    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.9032    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -2.2848   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -0.4789   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -2.1803    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -0.0942   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -0.2992   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963    0.6349    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.9413   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    2.6485   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    2.1270    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.611  13.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.694  12.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.278  13.917   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.056  13.147   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.390  13.917   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.723  13.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.057  13.917   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.391  13.147   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.724  13.917   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.058  13.147   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.392  13.917   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.393  11.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.163  12.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.725  13.147   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.886  11.615   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.132  13.773   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   14                                                       
CONECT   12   13   15                                                       
CONECT   13    2   12   16                                                  
CONECT   14   11   15   16                                                  
CONECT   15   12   14                                                       
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0032548
HETATM    1  C1  UNL     1       6.765   1.296   0.013  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.765   1.066  -1.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.358   0.961  -0.594  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.204  -0.175   0.366  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.795  -0.318   0.884  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.790  -0.564  -0.194  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.429  -0.687   0.459  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.660  -0.939  -0.562  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.967  -1.040   0.228  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.134  -1.295  -0.711  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.398  -1.386   0.117  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.516  -1.616  -0.644  1.00  0.00           O  
HETATM   13  C12 UNL     1      -5.853  -0.342  -1.090  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.557   0.526   0.105  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.040   1.890  -0.283  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.607  -0.199   0.819  1.00  0.00           O  
HETATM   17  H1  UNL     1       6.828   0.457   0.729  1.00  0.00           H  
HETATM   18  H2  UNL     1       7.765   1.389  -0.464  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.549   2.252   0.506  1.00  0.00           H  
HETATM   20  H4  UNL     1       6.090   0.194  -1.682  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.850   1.947  -1.778  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.053   1.898  -0.119  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.706   0.807  -1.482  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.866  -0.019   1.243  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.468  -1.126  -0.144  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.488   0.588   1.440  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.754  -1.163   1.601  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.016  -1.492  -0.771  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.720   0.288  -0.905  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.235   0.259   0.999  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.462  -1.565   1.135  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.753  -0.022  -1.183  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.462  -1.843  -1.135  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.142  -0.139   0.817  1.00  0.00           H  
HETATM   35  H19 UNL     1      -1.925  -1.903   0.919  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.982  -2.285  -1.181  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.277  -0.479  -1.435  1.00  0.00           H  
HETATM   38  H22 UNL     1      -4.270  -2.180   0.886  1.00  0.00           H  
HETATM   39  H23 UNL     1      -5.213  -0.094  -1.952  1.00  0.00           H  
HETATM   40  H24 UNL     1      -6.932  -0.299  -1.319  1.00  0.00           H  
HETATM   41  H25 UNL     1      -6.496   0.635   0.703  1.00  0.00           H  
HETATM   42  H26 UNL     1      -4.796   1.941  -1.369  1.00  0.00           H  
HETATM   43  H27 UNL     1      -5.836   2.649  -0.100  1.00  0.00           H  
HETATM   44  H28 UNL     1      -4.136   2.127   0.311  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   16   38
CONECT   12   13
CONECT   13   14   39   40
CONECT   14   15   16   41
CONECT   15   42   43   44
END

HMDB0032548
     RDKit          3D
Undecanal propyleneglycol acetal
 44 44  0  0  0  0  0  0  0  0999 V2000
    6.7649    1.2959    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    1.0657   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.9615   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.1751    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.3178    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.5639   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -0.6867    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -0.9386   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -1.0402    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -1.2947   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -1.3863    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -1.6165   -0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -0.3420   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573    0.5256    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    1.8897   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -0.1988    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    0.4569    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7647    1.3889   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492    2.2519    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    0.1944   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    1.9474   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.8982   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    0.8071   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -0.0192    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -1.1258   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.5883    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -1.1633    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -1.4918   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.2884   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.2591    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -1.5650    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -0.0221   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -1.8432   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.1390    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.9032    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -2.2848   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -0.4789   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -2.1803    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -0.0942   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -0.2992   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963    0.6349    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.9413   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    2.6485   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    2.1270    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

2-decyl-4-methyl-1,3-dioxolane

Traditional Name

2-decyl-4-methyl-1,3-dioxolane

CAS Registry Number

74094-62-5

SMILES

CCCCCCCCCCC1OCC(C)O1

InChI Identifier

InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3

InChI Key

ZOJCTKZSRSUPTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxolanes

Sub Class

1,3-dioxolanes

Direct Parent

1,3-dioxolanes

Alternative Parents

Substituents

Meta-dioxolane
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032548)
Cell membrane (HMDB: HMDB0032548)

Source

Endogenous

Endogenous (HMDB: HMDB0032548)

Exogenous

Food

Food (HMDB: HMDB0032548)

Exogenous (HMDB: HMDB0032548)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	286.00 to 287.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.85 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.204 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0026 g/L	ALOGPS
logP	4.76	ALOGPS
logP	4.86	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	67.43 m³·mol⁻¹	ChemAxon
Polarizability	29.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	158.317	31661259
DarkChem	[M-H]-	155.528	31661259
DeepCCS	[M+H]+	164.093	30932474
DeepCCS	[M-H]-	160.093	30932474
DeepCCS	[M-2H]-	197.78	30932474
DeepCCS	[M+Na]+	173.444	30932474
AllCCS	[M+H]+	160.9	32859911
AllCCS	[M+H-H2O]+	157.3	32859911
AllCCS	[M+NH4]+	164.2	32859911
AllCCS	[M+Na]+	165.1	32859911
AllCCS	[M-H]-	164.4	32859911
AllCCS	[M+Na-2H]-	165.4	32859911
AllCCS	[M+HCOO]-	166.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.55 minutes	32390414
Predicted by Siyang on May 30, 2022	23.2185 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.97 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	34.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2964.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	778.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	285.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	473.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	503.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	992.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	991.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	135.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2108.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	614.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1925.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	742.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	569.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	750.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	704.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Undecanal propyleneglycol acetal	CCCCCCCCCCC1OCC(C)O1	1858.2	Standard polar	33892256
Undecanal propyleneglycol acetal	CCCCCCCCCCC1OCC(C)O1	1589.5	Standard non polar	33892256
Undecanal propyleneglycol acetal	CCCCCCCCCCC1OCC(C)O1	1646.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Undecanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9300000000-e28c80f092a5b8219466	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Undecanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 10V, Positive-QTOF	splash10-004i-1290000000-cd4e22bb38d0f57f2c46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 20V, Positive-QTOF	splash10-004i-8960000000-3595df9e77e2d03cf3f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 40V, Positive-QTOF	splash10-052f-9100000000-67fcfec6e8a62e7a2c9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 10V, Negative-QTOF	splash10-004i-0090000000-71fc8113e2c7f4e47ed1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 20V, Negative-QTOF	splash10-004i-9580000000-ba78409623ee7b86f39c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 40V, Negative-QTOF	splash10-0gbd-4900000000-df695e74bca948afbe94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 10V, Negative-QTOF	splash10-004i-0290000000-e1f815002d64d1fd2bee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 20V, Negative-QTOF	splash10-004i-1390000000-626e02d39c207abb6d11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 40V, Negative-QTOF	splash10-05mp-9700000000-370e61fd78dc47e6f2ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 10V, Positive-QTOF	splash10-004i-4490000000-dac58542d42cab654c38	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 20V, Positive-QTOF	splash10-0a4l-9310000000-f672ed78dc60be12ca7c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Undecanal propyleneglycol acetal 40V, Positive-QTOF	splash10-052f-9000000000-35a705410f3ed100cf24	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010437

KNApSAcK ID

Not Available

Chemspider ID

199499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

229153

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1586861

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Undecanal propyleneglycol acetal (HMDB0032548)

MOL for HMDB0032548 (Undecanal propyleneglycol acetal)

3D MOL for HMDB0032548 (Undecanal propyleneglycol acetal)

3D SDF for HMDB0032548 (Undecanal propyleneglycol acetal)

3D-SDF for HMDB0032548 (Undecanal propyleneglycol acetal)

PDB for HMDB0032548 (Undecanal propyleneglycol acetal)

3D PDB for HMDB0032548 (Undecanal propyleneglycol acetal)

SMILES for HMDB0032548 (Undecanal propyleneglycol acetal)

INCHI for HMDB0032548 (Undecanal propyleneglycol acetal)

Structure for HMDB0032548 (Undecanal propyleneglycol acetal)

3D Structure for HMDB0032548 (Undecanal propyleneglycol acetal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra