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Showing metabocard for Nonanal propyleneglycol acetal (HMDB0032440)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:49 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032440
Secondary Accession Numbers
  • HMDB32440
Metabolite Identification
Common NameNonanal propyleneglycol acetal
DescriptionNonanal propyleneglycol acetal, also known as 2-octyl-4-methyl-1, 3-dioxolane or 4-methyl-2-octyl-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 Nonanal propyleneglycol acetal.
Structure
Data?1563862263
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032440 (Nonanal propyleneglycol acetal)


  Mrv0541 05061306312D          

 14 14  0  0  0  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    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
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  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
Download

3D MOL for HMDB0032440 (Nonanal propyleneglycol acetal)

HMDB0032440
     RDKit          3D
Nonanal propyleneglycol acetal
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.1075   -0.7094    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    0.4488    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    0.2417    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    0.0496   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.1703   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    0.9501   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022    0.7300   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -0.4757   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.4065    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -1.5613    0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -1.3303    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    0.1756    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864    0.7319    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    0.6517    0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259   -1.6445    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -0.8265   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -0.5507    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.3671    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    0.5578    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    1.0986    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.6847    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -0.7964   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.9614   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.4297   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -1.0858   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    1.8611   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    1.1913    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    1.6209   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.6886   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -1.4266   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -0.5097   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -0.3013    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -1.6328    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -1.8367   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182    0.4050   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    1.8250    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639    0.2566    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881    0.5660    2.4618 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
 12 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
M  END
Download

3D SDF for HMDB0032440 (Nonanal propyleneglycol acetal)


  Mrv0541 05061306312D          

 14 14  0  0  0  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    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
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  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>
HMDB0032440

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12/h11-12H,3-10H2,1-2H3

> <INCHI_KEY>
AGNUIQKIUPCFET-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.3178

> <EXACT_MASS>
200.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.669339674749637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.966542952

> <ALOGPS_LOGS>
-3.69

> <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>
58.23240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032440 (Nonanal propyleneglycol acetal)

HMDB0032440
     RDKit          3D
Nonanal propyleneglycol acetal
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.1075   -0.7094    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    0.4488    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    0.2417    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    0.0496   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.1703   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    0.9501   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022    0.7300   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -0.4757   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.4065    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -1.5613    0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -1.3303    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    0.1756    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864    0.7319    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    0.6517    0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259   -1.6445    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -0.8265   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -0.5507    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.3671    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    0.5578    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    1.0986    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.6847    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -0.7964   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.9614   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.4297   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -1.0858   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    1.8611   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    1.1913    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    1.6209   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.6886   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -1.4266   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -0.5097   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -0.3013    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -1.6328    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -1.8367   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182    0.4050   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    1.8250    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639    0.2566    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881    0.5660    2.4618 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
 12 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
M  END
Download

PDB for HMDB0032440 (Nonanal propyleneglycol acetal)

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      -1.057  10.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.581  10.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.277  11.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.611  10.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.944  11.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.278  10.538   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.612  11.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.945  10.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.279  11.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.280   8.686   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.050  10.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.613  10.538   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.773   9.006   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.019  11.164   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
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   12                                                       
CONECT   10   11   13                                                       
CONECT   11    2   10   14                                                  
CONECT   12    9   13   14                                                  
CONECT   13   10   12                                                       
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0032440 (Nonanal propyleneglycol acetal)

COMPND    HMDB0032440
HETATM    1  C1  UNL     1       5.107  -0.709   0.943  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.219   0.449   1.250  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.801   0.242   0.757  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.803   0.050  -0.743  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.417  -0.170  -1.289  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.473   0.950  -1.042  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.902   0.730  -1.595  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.596  -0.476  -1.034  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.775  -0.407   0.459  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.425  -1.561   0.894  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.772  -1.330   0.570  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.863   0.176   0.445  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.886   0.732   1.412  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.609   0.652   0.743  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.626  -1.645   1.297  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.336  -0.827  -0.132  1.00  0.00           H  
HETATM   17  H3  UNL     1       6.069  -0.551   1.475  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.619   1.367   0.783  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.173   0.558   2.355  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.163   1.099   0.993  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.379  -0.685   1.215  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.488  -0.796  -1.000  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.272   0.961  -1.186  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.534  -0.430  -2.359  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.971  -1.086  -0.799  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.881   1.861  -1.531  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.404   1.191   0.038  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.512   1.621  -1.337  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.861   0.689  -2.701  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.106  -1.427  -1.272  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.611  -0.510  -1.483  1.00  0.00           H  
HETATM   32  H18 UNL     1      -0.779  -0.301   0.925  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.372  -1.633   1.431  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.048  -1.837  -0.380  1.00  0.00           H  
HETATM   35  H21 UNL     1      -4.218   0.405  -0.568  1.00  0.00           H  
HETATM   36  H22 UNL     1      -4.949   1.825   1.253  1.00  0.00           H  
HETATM   37  H23 UNL     1      -5.864   0.257   1.171  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.588   0.566   2.462  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   14   32
CONECT   10   11
CONECT   11   12   33   34
CONECT   12   13   14   35
CONECT   13   36   37   38
END
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SMILES for HMDB0032440 (Nonanal propyleneglycol acetal)

CCCCCCCCC1OCC(C)O1
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INCHI for HMDB0032440 (Nonanal propyleneglycol acetal)

InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12/h11-12H,3-10H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Octyl-4-methyl-1, 3-dioxolaneHMDB
2-Octyl-4-methyl-1,3-dioxolaneHMDB
4-Methyl-2-octyl-1,3-dioxolaneHMDB
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Name4-methyl-2-octyl-1,3-dioxolane
Traditional Name4-methyl-2-octyl-1,3-dioxolane
CAS Registry Number68391-39-9
SMILES
CCCCCCCCC1OCC(C)O1
InChI Identifier
InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12/h11-12H,3-10H2,1-2H3
InChI KeyAGNUIQKIUPCFET-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP3.67ALOGPS
logP3.97ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity58.23 m³·mol⁻¹ChemAxon
Polarizability25.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.74131661259
DarkChem[M-H]-149.04331661259
DeepCCS[M+H]+156.76230932474
DeepCCS[M-H]-152.97530932474
DeepCCS[M-2H]-190.71130932474
DeepCCS[M+Na]+166.18630932474
AllCCS[M+H]+151.032859911
AllCCS[M+H-H2O]+147.232859911
AllCCS[M+NH4]+154.632859911
AllCCS[M+Na]+155.632859911
AllCCS[M-H]-155.132859911
AllCCS[M+Na-2H]-156.232859911
AllCCS[M+HCOO]-157.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nonanal propyleneglycol acetalCCCCCCCCC1OCC(C)O11606.3Standard polar33892256
Nonanal propyleneglycol acetalCCCCCCCCC1OCC(C)O11384.3Standard non polar33892256
Nonanal propyleneglycol acetalCCCCCCCCC1OCC(C)O11431.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nonanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9200000000-ee9bf0c3e951974df3582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 10V, Positive-QTOFsplash10-0udi-1290000000-70cf857d9bafe34f95072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 20V, Positive-QTOFsplash10-0udi-9550000000-e537ca48702bd0459ad12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 40V, Positive-QTOFsplash10-052f-9100000000-a2559421eaddaab46f7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 10V, Negative-QTOFsplash10-0002-0900000000-6f8cacf86cf07da2d3292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 20V, Negative-QTOFsplash10-0002-5900000000-576213209e53a9e47bf12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 40V, Negative-QTOFsplash10-00mo-5900000000-f9111b6a6f2531e1f20c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 10V, Negative-QTOFsplash10-0002-0900000000-5daa97e98d10765ec4052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 20V, Negative-QTOFsplash10-0002-1900000000-02512b79add64c0931472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 40V, Negative-QTOFsplash10-054o-9600000000-05b3f7073c723e9311372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 10V, Positive-QTOFsplash10-0udl-9550000000-bd37c1b87772c8be57632021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 20V, Positive-QTOFsplash10-0abc-9200000000-0594e373ac90a69da23b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 40V, Positive-QTOFsplash10-052f-9000000000-ac62438006c584b799752021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009940
KNApSAcK IDNot Available
Chemspider ID86265
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95572
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .