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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:39 UTC

Update Date

2022-03-07 02:53:17 UTC

HMDB ID

HMDB0032235

Secondary Accession Numbers

HMDB32235

Metabolite Identification

Common Name

2,6-Dimethyl-5-heptenal propyleneglycol acetal

Description

2,6-Dimethyl-5-heptenal propyleneglycol acetal, also known as 2-(1,5-dimethyl-4-hexenyl)-4-methyl-1,3-dioxolane, 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 2,6-Dimethyl-5-heptenal propyleneglycol acetal.

Structure

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

HMDB0032235
     RDKit          3D
2,6-Dimethyl-5-heptenal propyleneglycol acetal
 36 36  0  0  0  0  0  0  0  0999 V2000
   -4.1310    1.4885    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    0.3735   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -0.5501   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    0.2070   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    1.0853    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.3025    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -0.7907    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -1.5208    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2407   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -1.3216   -1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.1665   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731    0.0276   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    0.9364   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.5906   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    1.4842    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405    2.4365   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.5067    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -1.5530   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -0.1245   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894   -0.6638   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -0.6048   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    1.9456    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    1.5126   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    0.9972    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.1454    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -1.5007   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.0799    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.8269    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -2.2639    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.3059   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -2.0716   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -1.0048   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -0.3015    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.5454   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    1.9548   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    1.0309   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END


  Mrv0541 05061306252D          

 14 14  0  0  0  0            999 V2000
   -0.2928   -4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -3.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -3.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032235

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-9(2)6-5-7-10(3)12-13-8-11(4)14-12/h6,10-12H,5,7-8H2,1-4H3

> <INCHI_KEY>
UVCDCGGGCGCIRU-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.395198245005908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-(6-methylhept-5-en-2-yl)-1,3-dioxolane

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.4381687963333327

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.044818065890283

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
58.84540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-(6-methylhept-5-en-2-yl)-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032235
     RDKit          3D
2,6-Dimethyl-5-heptenal propyleneglycol acetal
 36 36  0  0  0  0  0  0  0  0999 V2000
   -4.1310    1.4885    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    0.3735   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -0.5501   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    0.2070   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    1.0853    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.3025    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -0.7907    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -1.5208    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2407   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -1.3216   -1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.1665   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731    0.0276   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    0.9364   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.5906   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    1.4842    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405    2.4365   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.5067    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -1.5530   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -0.1245   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894   -0.6638   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -0.6048   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    1.9456    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    1.5126   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    0.9972    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.1454    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -1.5007   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.0799    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.8269    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -2.2639    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.3059   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -2.0716   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -1.0048   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -0.3015    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.5454   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    1.9548   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    1.0309   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  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      -0.547  -8.248   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.705  -6.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268  -5.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173  -6.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8   11   13                                                       
CONECT    9    1    2    6                                                  
CONECT   10    3    7   12                                                  
CONECT   11    4    8   14                                                  
CONECT   12   10   13   14                                                  
CONECT   13    8   12                                                       
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0032235
HETATM    1  C1  UNL     1      -4.131   1.488   0.339  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.599   0.373  -0.464  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.508  -0.550  -1.159  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.303   0.207  -0.557  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.301   1.085   0.108  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.431   0.303   1.067  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.329  -0.791   0.369  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.173  -1.521   1.408  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.300  -0.241  -0.655  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.941  -1.322  -1.234  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.291  -1.167  -1.094  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.473   0.028  -0.205  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.513   0.936  -0.822  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.232   0.591  -0.106  1.00  0.00           O  
HETATM   15  H1  UNL     1      -5.248   1.484   0.390  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.840   2.437  -0.201  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.711   1.507   1.377  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.071  -1.553  -1.329  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.681  -0.124  -2.191  1.00  0.00           H  
HETATM   20  H6  UNL     1      -5.489  -0.664  -0.663  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.902  -0.605  -1.141  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.771   1.946   0.624  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.651   1.513  -0.683  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.289   0.997   1.529  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.034  -0.145   1.882  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.351  -1.501  -0.149  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.961  -2.080   0.876  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.548  -0.827   2.176  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.536  -2.264   1.955  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.788   0.306  -1.476  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.790  -2.072  -0.688  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.741  -1.005  -2.106  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.813  -0.301   0.790  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.878   0.545  -1.798  1.00  0.00           H  
HETATM   35  H21 UNL     1       4.049   1.955  -0.952  1.00  0.00           H  
HETATM   36  H22 UNL     1       5.378   1.031  -0.149  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    4
CONECT    3   18   19   20
CONECT    4    5   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    9   26
CONECT    8   27   28   29
CONECT    9   10   14   30
CONECT   10   11
CONECT   11   12   31   32
CONECT   12   13   14   33
CONECT   13   34   35   36
END

HMDB0032235
     RDKit          3D
2,6-Dimethyl-5-heptenal propyleneglycol acetal
 36 36  0  0  0  0  0  0  0  0999 V2000
   -4.1310    1.4885    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    0.3735   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -0.5501   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    0.2070   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    1.0853    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.3025    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -0.7907    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -1.5208    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2407   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -1.3216   -1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.1665   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731    0.0276   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    0.9364   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.5906   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    1.4842    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405    2.4365   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.5067    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -1.5530   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -0.1245   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894   -0.6638   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -0.6048   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    1.9456    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    1.5126   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    0.9972    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.1454    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -1.5007   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.0799    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.8269    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -2.2639    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.3059   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -2.0716   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -1.0048   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -0.3015    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.5454   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    1.9548   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    1.0309   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1,5-Dimethyl-4-hexenyl)-4-methyl-1,3-dioxolane	HMDB

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

IUPAC Name

4-methyl-2-(6-methylhept-5-en-2-yl)-1,3-dioxolane

Traditional Name

4-methyl-2-(6-methylhept-5-en-2-yl)-1,3-dioxolane

CAS Registry Number

74094-63-6

SMILES

CC(CCC=C(C)C)C1OCC(C)O1

InChI Identifier

InChI=1S/C12H22O2/c1-9(2)6-5-7-10(3)12-13-8-11(4)14-12/h6,10-12H,5,7-8H2,1-4H3

InChI Key

UVCDCGGGCGCIRU-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

Cellular substructure

Membrane (HMDB: HMDB0032235)
Cell membrane (HMDB: HMDB0032235)

Source

Endogenous

Endogenous (HMDB: HMDB0032235)

Exogenous

Food

Food (HMDB: HMDB0032235)

Exogenous (HMDB: HMDB0032235)

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	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.44 g/L	ALOGPS
logP	3.46	ALOGPS
logP	3.44	ChemAxon
logS	-2.7	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	4	ChemAxon
Refractivity	58.85 m³·mol⁻¹	ChemAxon
Polarizability	24.4 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]+	149.282	31661259
DarkChem	[M-H]-	145.985	31661259
DeepCCS	[M+H]+	151.288	30932474
DeepCCS	[M-H]-	148.343	30932474
DeepCCS	[M-2H]-	184.646	30932474
DeepCCS	[M+Na]+	160.309	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	143.3	32859911
AllCCS	[M+NH4]+	150.9	32859911
AllCCS	[M+Na]+	151.9	32859911
AllCCS	[M-H]-	152.2	32859911
AllCCS	[M+Na-2H]-	153.3	32859911
AllCCS	[M+HCOO]-	154.6	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.	6.54 minutes	32390414
Predicted by Siyang on May 30, 2022	18.6997 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.59 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2681.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	647.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	238.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	387.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	178.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	724.6 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	803.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1557.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	565.5 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	1417.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	493.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	453.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	445.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	585.2 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethyl-5-heptenal propyleneglycol acetal	CC(CCC=C(C)C)C1OCC(C)O1	1582.9	Standard polar	33892256
2,6-Dimethyl-5-heptenal propyleneglycol acetal	CC(CCC=C(C)C)C1OCC(C)O1	1299.3	Standard non polar	33892256
2,6-Dimethyl-5-heptenal propyleneglycol acetal	CC(CCC=C(C)C)C1OCC(C)O1	1319.6	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 - 2,6-Dimethyl-5-heptenal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9300000000-816765865a3fd830ee4f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-5-heptenal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-5-heptenal 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 - 2,6-Dimethyl-5-heptenal propyleneglycol acetal 10V, Positive-QTOF	splash10-0002-1900000000-1d4dd858394c6b9e2ece	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-5-heptenal propyleneglycol acetal 20V, Positive-QTOF	splash10-0535-5900000000-db2b6620d7640339e081	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-5-heptenal propyleneglycol acetal 40V, Positive-QTOF	splash10-066u-9100000000-b76f1ba477805b5a2582	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-5-heptenal propyleneglycol acetal 10V, Negative-QTOF	splash10-0002-0900000000-4cd0048b91b81d0518bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-5-heptenal propyleneglycol acetal 20V, Negative-QTOF	splash10-052b-5900000000-6b7bb4cf09b69bff7b22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-5-heptenal propyleneglycol acetal 40V, Negative-QTOF	splash10-000i-9800000000-402036886bcde9308c48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-5-heptenal propyleneglycol acetal 10V, Negative-QTOF	splash10-0002-0900000000-1f06a809676589f8e718	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-5-heptenal propyleneglycol acetal 20V, Negative-QTOF	splash10-01pa-0900000000-5c08dcaf30c29ebd1b7e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-5-heptenal propyleneglycol acetal 40V, Negative-QTOF	splash10-006y-9400000000-096d3f8f500852cb9ad4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-5-heptenal propyleneglycol acetal 10V, Positive-QTOF	splash10-00kb-3900000000-f0466270ba000c67752e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-5-heptenal propyleneglycol acetal 20V, Positive-QTOF	splash10-0apm-9200000000-01d4c881c6e380c30e56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-5-heptenal propyleneglycol acetal 40V, Positive-QTOF	splash10-0536-9000000000-95868a59b79dc0cd9567	2021-09-25	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

FDB009315

KNApSAcK ID

Not Available

Chemspider ID

21105882

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44153717

PDB ID

Not Available

ChEBI ID

171825

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 2,6-Dimethyl-5-heptenal propyleneglycol acetal (HMDB0032235)

MOL for HMDB0032235 (2,6-Dimethyl-5-heptenal propyleneglycol acetal)

3D MOL for HMDB0032235 (2,6-Dimethyl-5-heptenal propyleneglycol acetal)

3D SDF for HMDB0032235 (2,6-Dimethyl-5-heptenal propyleneglycol acetal)

3D-SDF for HMDB0032235 (2,6-Dimethyl-5-heptenal propyleneglycol acetal)

PDB for HMDB0032235 (2,6-Dimethyl-5-heptenal propyleneglycol acetal)

3D PDB for HMDB0032235 (2,6-Dimethyl-5-heptenal propyleneglycol acetal)

SMILES for HMDB0032235 (2,6-Dimethyl-5-heptenal propyleneglycol acetal)

INCHI for HMDB0032235 (2,6-Dimethyl-5-heptenal propyleneglycol acetal)

Structure for HMDB0032235 (2,6-Dimethyl-5-heptenal propyleneglycol acetal)

3D Structure for HMDB0032235 (2,6-Dimethyl-5-heptenal propyleneglycol acetal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra