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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 00:37:08 UTC

Update Date

2021-09-24 00:37:09 UTC

HMDB ID

HMDB0303265

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Nonanone propyleneglycol acetal

Description

2-heptyl-2,4-dimethyl-1,3-dioxolane belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review very few articles have been published on 2-heptyl-2,4-dimethyl-1,3-dioxolane.

Structure

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

HMDB0303265
     RDKit          3D
2-Nonanone propyleneglycol acetal
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.7587    1.7558   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    0.3323   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    0.2018   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -1.2510    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -1.5556    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.8703    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -1.2838    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.6415    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -1.1005    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.0637   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -0.0223   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675    1.1796   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    2.4021   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.7347    0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    1.8871   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    1.9999   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    2.4799   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729   -0.0740   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156   -0.2481   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    0.8229   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.6268    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -1.6165   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -1.7880    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -2.6550    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -1.3569    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.2190    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.2500   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -1.0124    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -2.3795    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -0.5812    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -1.0293    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   -2.2021    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -0.0377   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -0.1414   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    1.3516   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    2.1589   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    2.8675   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    3.1413    0.1940 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  8  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
  9 30  1  0
  9 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

  Mrv1533007131513502D          

 14 14  0  0  0  0            999 V2000
   -1.3588    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    2.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  3  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>
HMDB0303265

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1(C)OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(3)13-10-11(2)14-12/h11H,4-10H2,1-3H3

> <INCHI_KEY>
AEGTXRAMXBTODF-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.322

> <EXACT_MASS>
200.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.27885437641968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-heptyl-2,4-dimethyl-1,3-dioxolane

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.7700370126666667

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.059373324778239

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
58.65320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptyl-2,4-dimethyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303265
     RDKit          3D
2-Nonanone propyleneglycol acetal
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.7587    1.7558   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    0.3323   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    0.2018   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -1.2510    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -1.5556    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.8703    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -1.2838    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.6415    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -1.1005    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.0637   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -0.0223   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675    1.1796   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    2.4021   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.7347    0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    1.8871   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    1.9999   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    2.4799   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729   -0.0740   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156   -0.2481   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    0.8229   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.6268    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -1.6165   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -1.7880    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -2.6550    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -1.3569    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.2190    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.2500   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -1.0124    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -2.3795    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -0.5812    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -1.0293    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   -2.2021    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -0.0377   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -0.1414   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    1.3516   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    2.1589   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    2.8675   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    3.1413    0.1940 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  8  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
  9 30  1  0
  9 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

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.536   7.406   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.130   4.300   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.934   6.027   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.203   8.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.131   7.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.465   8.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.798   7.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.132   8.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.466   7.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.479   3.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.624   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.466   5.866   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.145   4.360   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.997   6.027   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    1    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    3    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

COMPND    HMDB0303265
HETATM    1  C1  UNL     1       4.759   1.756  -0.917  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.305   0.332  -0.814  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.012   0.202  -0.003  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.661  -1.251   0.031  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.414  -1.556   0.790  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.192  -0.870   0.227  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.991  -1.284   1.114  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.270  -0.642   0.625  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.376  -1.100   1.549  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.598  -1.064  -0.655  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.429  -0.022  -1.130  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.668   1.180  -0.610  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.544   2.402  -0.519  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.218   0.735   0.608  1.00  0.00           O  
HETATM   15  H1  UNL     1       5.380   1.887  -1.840  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.423   2.000  -0.063  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.934   2.480  -0.988  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.173  -0.074  -1.835  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.116  -0.248  -0.328  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.261   0.823  -0.525  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.213   0.627   1.002  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.642  -1.617  -1.017  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.496  -1.788   0.525  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.226  -2.655   0.693  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.565  -1.357   1.850  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.277   0.219   0.167  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.060  -1.250  -0.784  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.810  -1.012   2.154  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.141  -2.380   1.042  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.327  -0.581   1.388  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.007  -1.029   2.592  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.522  -2.202   1.348  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.525  -0.038  -2.224  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.407  -0.141  -0.603  1.00  0.00           H  
HETATM   35  H21 UNL     1      -1.805   1.352  -1.263  1.00  0.00           H  
HETATM   36  H22 UNL     1      -4.593   2.159  -0.254  1.00  0.00           H  
HETATM   37  H23 UNL     1      -3.571   2.867  -1.526  1.00  0.00           H  
HETATM   38  H24 UNL     1      -3.187   3.141   0.194  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   10   14
CONECT    9   30   31   32
CONECT   10   11
CONECT   11   12   33   34
CONECT   12   13   14   35
CONECT   13   36   37   38
END

HMDB0303265
     RDKit          3D
2-Nonanone propyleneglycol acetal
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.7587    1.7558   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    0.3323   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    0.2018   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -1.2510    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -1.5556    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.8703    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -1.2838    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.6415    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -1.1005    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.0637   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -0.0223   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675    1.1796   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    2.4021   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.7347    0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    1.8871   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    1.9999   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    2.4799   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729   -0.0740   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156   -0.2481   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    0.8229   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.6268    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -1.6165   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -1.7880    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -2.6550    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -1.3569    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.2190    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.2500   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -1.0124    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -2.3795    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -0.5812    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -1.0293    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   -2.2021    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -0.0377   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -0.1414   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    1.3516   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    2.1589   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    2.8675   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    3.1413    0.1940 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  8  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
  9 30  1  0
  9 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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₂₄O₂

Average Molecular Weight

200.322

Monoisotopic Molecular Weight

200.177630013

IUPAC Name

2-heptyl-2,4-dimethyl-1,3-dioxolane

Traditional Name

2-heptyl-2,4-dimethyl-1,3-dioxolane

CAS Registry Number

Not Available

SMILES

CCCCCCCC1(C)OCC(C)O1

InChI Identifier

InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(3)13-10-11(2)14-12/h11H,4-10H2,1-3H3

InChI Key

AEGTXRAMXBTODF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Meta-dioxolane
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Exogenous (HMDB: HMDB0303265)

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
logP	3.69	ALOGPS
logP	3.77	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-4.1	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	6	ChemAxon
Refractivity	58.65 m³·mol⁻¹	ChemAxon
Polarizability	25.28 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
AllCCS	[M+H]+	152.059	32859911
AllCCS	[M+H-H2O]+	148.199	32859911
AllCCS	[M+Na]+	156.683	32859911
AllCCS	[M+NH4]+	155.649	32859911
AllCCS	[M-H]-	154.911	32859911
AllCCS	[M+Na-2H]-	156.043	32859911
AllCCS	[M+HCOO]-	157.388	32859911
DeepCCS	[M+H]+	157.548	30932474
DeepCCS	[M-H]-	153.673	30932474
DeepCCS	[M-2H]-	191.378	30932474
DeepCCS	[M+Na]+	166.924	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone propyleneglycol acetal 10V, Positive-QTOF	splash10-0udi-2190000000-d96868943021782c3518	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone propyleneglycol acetal 20V, Positive-QTOF	splash10-0f79-9230000000-6dc8e2b60296f0e44474	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone propyleneglycol acetal 40V, Positive-QTOF	splash10-052f-9100000000-964d068931add2bc9519	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone propyleneglycol acetal 10V, Negative-QTOF	splash10-0002-2900000000-ff12e84feea42a96a682	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone propyleneglycol acetal 20V, Negative-QTOF	splash10-0002-3900000000-aa52dd959ebce2d54c83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone propyleneglycol acetal 40V, Negative-QTOF	splash10-0006-6900000000-572b43c4a8882c0b13f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone propyleneglycol acetal 10V, Positive-QTOF	splash10-0f6x-5930000000-a74cce88f826740f5185	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone propyleneglycol acetal 20V, Positive-QTOF	splash10-0abc-9300000000-4c86e0bab568eca495db	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone propyleneglycol acetal 40V, Positive-QTOF	splash10-0006-9300000000-bd1ffe5ac2330b5fa4f1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone propyleneglycol acetal 10V, Negative-QTOF	splash10-0002-0900000000-d4b0493b6cf330e00fe0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone propyleneglycol acetal 20V, Negative-QTOF	splash10-002b-1900000000-35eab3fe5b11e3bb2722	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonanone propyleneglycol acetal 40V, Negative-QTOF	splash10-0btd-9700000000-ab607086f4166b3282c5	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB009941

KNApSAcK ID

Not Available

Chemspider ID

215316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

246089

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for 2-Nonanone propyleneglycol acetal (HMDB0303265)

MOL for HMDB0303265 (2-Nonanone propyleneglycol acetal)

3D MOL for HMDB0303265 (2-Nonanone propyleneglycol acetal)

3D SDF for HMDB0303265 (2-Nonanone propyleneglycol acetal)

3D-SDF for HMDB0303265 (2-Nonanone propyleneglycol acetal)

PDB for HMDB0303265 (2-Nonanone propyleneglycol acetal)

3D PDB for HMDB0303265 (2-Nonanone propyleneglycol acetal)

SMILES for HMDB0303265 (2-Nonanone propyleneglycol acetal)

INCHI for HMDB0303265 (2-Nonanone propyleneglycol acetal)

Structure for HMDB0303265 (2-Nonanone propyleneglycol acetal)

3D Structure for HMDB0303265 (2-Nonanone propyleneglycol acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra