Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:31 UTC

Update Date

2022-03-07 02:53:16 UTC

HMDB ID

HMDB0032211

Secondary Accession Numbers

HMDB32211

Metabolite Identification

Common Name

Decanal propyleneglycol acetal

Description

Decanal propyleneglycol acetal, also known as decanal or 4-methyl-2-nonyl-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 Decanal propyleneglycol acetal.

Structure

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

HMDB0032211
     RDKit          3D
Decanal propyleneglycol acetal
 41 41  0  0  0  0  0  0  0  0999 V2000
    6.3300   -0.5054   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -0.4929    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    0.0805    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -0.7219   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -0.1376   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -0.1338   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    0.4520   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    0.4232    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928    0.9811    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    0.9009    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.4239    1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -0.9741    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    0.1644    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6798    0.3159   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    1.3002    1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223    0.4968   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376   -0.6500    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -1.2640   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131    0.1009    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1163   -1.5197    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    1.1360    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    0.0987    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.9079   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -1.7533   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    0.8956   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.7832   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    0.4964    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -1.1747    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    1.4722   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -0.1652   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -0.5782    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    1.0835    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    0.3487   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    2.0392   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    1.5734    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -1.7963    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -1.4459    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -0.0241    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027   -0.6004   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    0.5402   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    1.1525   -1.1264 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
 13 15  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
M  END

  Mrv0541 05061306242D          

 15 15  0  0  0  0            999 V2000
   -1.2807    6.0577    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
   -0.5662    5.6452    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
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032211

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC1OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-13-14-11-12(2)15-13/h12-13H,3-11H2,1-2H3

> <INCHI_KEY>
SJLDHKPBFAHHSI-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.777893032592974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.411111617

> <ALOGPS_LOGS>
-4.30

> <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>
62.83340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032211
     RDKit          3D
Decanal propyleneglycol acetal
 41 41  0  0  0  0  0  0  0  0999 V2000
    6.3300   -0.5054   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -0.4929    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    0.0805    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -0.7219   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -0.1376   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -0.1338   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    0.4520   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    0.4232    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928    0.9811    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    0.9009    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.4239    1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -0.9741    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    0.1644    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6798    0.3159   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    1.3002    1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223    0.4968   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376   -0.6500    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -1.2640   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131    0.1009    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1163   -1.5197    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    1.1360    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    0.0987    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.9079   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -1.7533   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    0.8956   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.7832   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    0.4964    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -1.1747    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    1.4722   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -0.1652   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -0.5782    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    1.0835    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    0.3487   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    2.0392   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    1.5734    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -1.7963    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -1.4459    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -0.0241    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027   -0.6004   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    0.5402   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    1.1525   -1.1264 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
 13 15  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  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      -2.391  11.308   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      -1.057  10.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.277  11.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.611  10.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.944  11.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.278  10.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.612  11.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.945  10.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.279  11.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.280   8.686   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.050  10.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.613  10.538   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.773   9.006   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.019  11.164   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
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   13                                                       
CONECT   11   12   14                                                       
CONECT   12    2   11   15                                                  
CONECT   13   10   14   15                                                  
CONECT   14   11   13                                                       
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0032211
HETATM    1  C1  UNL     1       6.330  -0.505  -0.265  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.330  -0.493   0.843  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.986   0.080   0.377  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.411  -0.722  -0.736  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.109  -0.138  -1.189  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.130  -0.134  -0.060  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.199   0.452  -0.553  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.138   0.423   0.643  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.493   0.981   0.276  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.345   0.901   1.550  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.409  -0.424   1.910  1.00  0.00           O  
HETATM   12  C11 UNL     1      -4.382  -0.974   1.091  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.322   0.164   0.822  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.680   0.316  -0.627  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.655   1.300   1.250  1.00  0.00           O  
HETATM   16  H1  UNL     1       6.322   0.497  -0.765  1.00  0.00           H  
HETATM   17  H2  UNL     1       7.338  -0.650   0.127  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.121  -1.264  -1.044  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.713   0.101   1.680  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.116  -1.520   1.177  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.184   1.136   0.106  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.300   0.099   1.253  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.120  -0.908  -1.566  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.164  -1.753  -0.344  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.237   0.896  -1.592  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.664  -0.783  -2.000  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.415   0.496   0.806  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.990  -1.175   0.294  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.021   1.472  -0.909  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.636  -0.165  -1.354  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.246  -0.578   1.055  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.741   1.084   1.457  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.938   0.349  -0.511  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.419   2.039  -0.055  1.00  0.00           H  
HETATM   35  H20 UNL     1      -2.947   1.573   2.323  1.00  0.00           H  
HETATM   36  H21 UNL     1      -4.862  -1.796   1.692  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.979  -1.446   0.190  1.00  0.00           H  
HETATM   38  H23 UNL     1      -6.238  -0.024   1.451  1.00  0.00           H  
HETATM   39  H24 UNL     1      -5.403  -0.600  -1.215  1.00  0.00           H  
HETATM   40  H25 UNL     1      -6.779   0.540  -0.740  1.00  0.00           H  
HETATM   41  H26 UNL     1      -5.150   1.153  -1.126  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   15   35
CONECT   11   12
CONECT   12   13   36   37
CONECT   13   14   15   38
CONECT   14   39   40   41
END

HMDB0032211
     RDKit          3D
Decanal propyleneglycol acetal
 41 41  0  0  0  0  0  0  0  0999 V2000
    6.3300   -0.5054   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -0.4929    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    0.0805    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -0.7219   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -0.1376   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -0.1338   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    0.4520   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    0.4232    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928    0.9811    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    0.9009    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.4239    1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -0.9741    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    0.1644    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6798    0.3159   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    1.3002    1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223    0.4968   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376   -0.6500    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -1.2640   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131    0.1009    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1163   -1.5197    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    1.1360    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    0.0987    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.9079   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -1.7533   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    0.8956   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.7832   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    0.4964    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -1.1747    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    1.4722   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -0.1652   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -0.5782    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    1.0835    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    0.3487   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    2.0392   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    1.5734    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -1.7963    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -1.4459    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -0.0241    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027   -0.6004   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    0.5402   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    1.1525   -1.1264 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
 13 15  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methyl-2-nonyl-1,3-dioxolane	HMDB
Decanal	HMDB
Decanal, propylene glycol acetal	HMDB

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

IUPAC Name

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

Traditional Name

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

CAS Registry Number

5421-12-5

SMILES

CCCCCCCCCC1OCC(C)O1

InChI Identifier

InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-13-14-11-12(2)15-13/h12-13H,3-11H2,1-2H3

InChI Key

SJLDHKPBFAHHSI-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: HMDB0032211)
Cell membrane (HMDB: HMDB0032211)

Source

Endogenous

Endogenous (HMDB: HMDB0032211)

Exogenous

Food

Food (HMDB: HMDB0032211)

Exogenous (HMDB: HMDB0032211)

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	0.011 g/L	ALOGPS
logP	4.22	ALOGPS
logP	4.41	ChemAxon
logS	-4.3	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	8	ChemAxon
Refractivity	62.83 m³·mol⁻¹	ChemAxon
Polarizability	27.78 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]+	153.276	31661259
DarkChem	[M-H]-	153.075	31661259
DeepCCS	[M+H]+	161.12	30932474
DeepCCS	[M-H]-	157.2	30932474
DeepCCS	[M-2H]-	194.879	30932474
DeepCCS	[M+Na]+	170.437	30932474
AllCCS	[M+H]+	155.9	32859911
AllCCS	[M+H-H2O]+	152.2	32859911
AllCCS	[M+NH4]+	159.3	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	159.8	32859911
AllCCS	[M+Na-2H]-	160.8	32859911
AllCCS	[M+HCOO]-	162.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Decanal propyleneglycol acetal	CCCCCCCCCC1OCC(C)O1	1729.8	Standard polar	33892256
Decanal propyleneglycol acetal	CCCCCCCCCC1OCC(C)O1	1487.0	Standard non polar	33892256
Decanal propyleneglycol acetal	CCCCCCCCCC1OCC(C)O1	1538.7	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 - Decanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9300000000-052ffb75edc0320353f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decanal 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 - Decanal propyleneglycol acetal 10V, Positive-QTOF	splash10-014i-1290000000-b0f214141a98aa1c2523	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 20V, Positive-QTOF	splash10-014i-8960000000-764825e6b3c6d1c8aa8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 40V, Positive-QTOF	splash10-052f-9100000000-4235ad4c731f91c2286e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 10V, Negative-QTOF	splash10-03di-0090000000-bc8254e61ae366814319	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 20V, Negative-QTOF	splash10-03di-9670000000-0137ead0bf2735a8f9cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 40V, Negative-QTOF	splash10-0ar9-4900000000-8e19887011ce2e90f698	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 10V, Negative-QTOF	splash10-03di-0290000000-4f73af814a63ba44020c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 20V, Negative-QTOF	splash10-03di-2390000000-f04c8b185b764e23d0a5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 40V, Negative-QTOF	splash10-0a4l-9500000000-b09d862fa25aa41e5c8b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 10V, Positive-QTOF	splash10-014i-9580000000-c37dde5e1ab026025e3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 20V, Positive-QTOF	splash10-0a4l-9300000000-4c7bf7400b36a8bcb60b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 40V, Positive-QTOF	splash10-052f-9000000000-1d573d8c289fa22fe1a7	2021-09-24	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

FDB009268

KNApSAcK ID

Not Available

Chemspider ID

86093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95397

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

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

Showing metabocard for Decanal propyleneglycol acetal (HMDB0032211)

MOL for HMDB0032211 (Decanal propyleneglycol acetal)

3D MOL for HMDB0032211 (Decanal propyleneglycol acetal)

3D SDF for HMDB0032211 (Decanal propyleneglycol acetal)

3D-SDF for HMDB0032211 (Decanal propyleneglycol acetal)

PDB for HMDB0032211 (Decanal propyleneglycol acetal)

3D PDB for HMDB0032211 (Decanal propyleneglycol acetal)

SMILES for HMDB0032211 (Decanal propyleneglycol acetal)

INCHI for HMDB0032211 (Decanal propyleneglycol acetal)

Structure for HMDB0032211 (Decanal propyleneglycol acetal)

3D Structure for HMDB0032211 (Decanal propyleneglycol acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra