Hmdb loader
Survey

Showing metabocard for Octanal propyleneglycol acetal (HMDB0032448)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:51 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032448
Secondary Accession Numbers
  • HMDB32448
Metabolite Identification
Common NameOctanal propyleneglycol acetal
DescriptionOctanal propyleneglycol acetal, also known as 2-heptyl-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 Octanal propyleneglycol acetal.
Structure
Data?1563862264
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032448 (Octanal propyleneglycol acetal)


  Mrv0541 05061306312D          

 13 13  0  0  0  0            999 V2000
   -0.9836    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    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
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032448 (Octanal propyleneglycol acetal)

HMDB0032448
     RDKit          3D
Octanal propyleneglycol acetal
 35 35  0  0  0  0  0  0  0  0999 V2000
   -3.9103    1.9936    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    1.1598   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652   -0.2664   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -1.2531   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -1.1823    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -2.1626    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -1.8743   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -0.4932   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.1771   -1.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    1.1197   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    0.9661    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    0.8752    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -0.2943    0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    2.3372    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    2.8824   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    1.4157   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    1.5130   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    1.3926    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -0.3553   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -0.5331    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -1.0940   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -2.2672   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.1407    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706   -1.4765    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -1.9655    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -3.2069    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.0885   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -2.5734   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.3162   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    1.4349   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    1.7857   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    1.7729    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    1.8655    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.3227    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966    0.2514   -0.4201 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
 11 13  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
M  END
Download

3D SDF for HMDB0032448 (Octanal propyleneglycol acetal)


  Mrv0541 05061306312D          

 13 13  0  0  0  0            999 V2000
   -0.9836    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    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
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032448

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3

> <INCHI_KEY>
PTJICCHLTNPHDB-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.560579768684352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.5219742869999995

> <ALOGPS_LOGS>
-3.07

> <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>
53.63140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032448 (Octanal propyleneglycol acetal)

HMDB0032448
     RDKit          3D
Octanal propyleneglycol acetal
 35 35  0  0  0  0  0  0  0  0999 V2000
   -3.9103    1.9936    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    1.1598   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652   -0.2664   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -1.2531   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -1.1823    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -2.1626    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -1.8743   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -0.4932   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.1771   -1.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    1.1197   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    0.9661    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    0.8752    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -0.2943    0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    2.3372    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    2.8824   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    1.4157   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    1.5130   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    1.3926    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -0.3553   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -0.5331    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -1.0940   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -2.2672   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.1407    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706   -1.4765    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -1.9655    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -3.2069    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.0885   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -2.5734   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.3162   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    1.4349   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    1.7857   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    1.7729    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    1.8655    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.3227    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966    0.2514   -0.4201 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
 11 13  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
M  END
Download

PDB for HMDB0032448 (Octanal 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      -1.836   8.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.469   7.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.502   7.929   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.937   7.411   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.661   6.397   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.907   8.555   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   12                                                       
CONECT   10    2    9   13                                                  
CONECT   11    8   12   13                                                  
CONECT   12    9   11                                                       
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0032448 (Octanal propyleneglycol acetal)

COMPND    HMDB0032448
HETATM    1  C1  UNL     1      -3.910   1.994   0.057  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.630   1.160  -0.084  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.065  -0.266  -0.186  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.942  -1.253  -0.335  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.013  -1.182   0.849  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.129  -2.163   0.745  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.924  -1.874  -0.494  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.471  -0.493  -0.436  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.235  -0.177  -1.586  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.639   1.120  -1.253  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.912   0.966   0.235  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.422   0.875   0.443  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.403  -0.294   0.559  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.063   2.337   1.090  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.857   2.882  -0.607  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.803   1.416  -0.258  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.104   1.513  -0.989  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.999   1.393   0.775  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.695  -0.355  -1.104  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.650  -0.533   0.706  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.366  -1.094  -1.281  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.366  -2.267  -0.359  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.682  -0.141   0.963  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.571  -1.477   1.773  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.833  -1.966   1.607  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.243  -3.207   0.788  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.387  -2.089  -1.438  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.793  -2.573  -0.486  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.724   0.316  -0.381  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.535   1.435  -1.812  1.00  0.00           H  
HETATM   31  H18 UNL     1       1.764   1.786  -1.431  1.00  0.00           H  
HETATM   32  H19 UNL     1       2.457   1.773   0.822  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.889   1.865   0.440  1.00  0.00           H  
HETATM   34  H21 UNL     1       4.645   0.323   1.390  1.00  0.00           H  
HETATM   35  H22 UNL     1       4.797   0.251  -0.420  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   13   29
CONECT    9   10
CONECT   10   11   30   31
CONECT   11   12   13   32
CONECT   12   33   34   35
END
Download

SMILES for HMDB0032448 (Octanal propyleneglycol acetal)

CCCCCCCC1OCC(C)O1
Download

INCHI for HMDB0032448 (Octanal propyleneglycol acetal)

InChI=1S/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Heptyl-4-methyl-1,3-dioxolaneHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Name2-heptyl-4-methyl-1,3-dioxolane
Traditional Name2-heptyl-4-methyl-1,3-dioxolane
CAS Registry Number74094-61-4
SMILES
CCCCCCCC1OCC(C)O1
InChI Identifier
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3
InChI KeyPTJICCHLTNPHDB-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 Solubility0.16 g/LALOGPS
logP3.27ALOGPS
logP3.52ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.63 m³·mol⁻¹ChemAxon
Polarizability23.56 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]+144.93231661259
DarkChem[M-H]-144.04931661259
DeepCCS[M+H]+153.12130932474
DeepCCS[M-H]-149.50230932474
DeepCCS[M-2H]-187.17730932474
DeepCCS[M+Na]+162.46530932474
AllCCS[M+H]+146.332859911
AllCCS[M+H-H2O]+142.332859911
AllCCS[M+NH4]+150.032859911
AllCCS[M+Na]+151.132859911
AllCCS[M-H]-150.332859911
AllCCS[M+Na-2H]-151.532859911
AllCCS[M+HCOO]-152.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octanal propyleneglycol acetalCCCCCCCC1OCC(C)O11489.3Standard polar33892256
Octanal propyleneglycol acetalCCCCCCCC1OCC(C)O11283.1Standard non polar33892256
Octanal propyleneglycol acetalCCCCCCCC1OCC(C)O11322.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9100000000-1745a13a8745267365b52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octanal 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 - Octanal propyleneglycol acetal 10V, Negative-QTOFsplash10-000i-0900000000-aab8ee69285d0552b59f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 20V, Negative-QTOFsplash10-000i-8900000000-f6c2b9129423f58808402017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 40V, Negative-QTOFsplash10-01ta-6900000000-62f6ab0fd701425fa6b62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 10V, Negative-QTOFsplash10-000i-0900000000-54d536989f5fd061da0e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 20V, Negative-QTOFsplash10-000i-2900000000-4c551af6ca2e6403a99a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 40V, Negative-QTOFsplash10-0a6u-9300000000-f3fcab598512262ff1e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 10V, Positive-QTOFsplash10-000i-1900000000-d9b7b8e32254143a9d642017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 20V, Positive-QTOFsplash10-000i-9700000000-01ad09febc859ec706bd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 40V, Positive-QTOFsplash10-052f-9000000000-ab3698790154f61f0e8a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 10V, Positive-QTOFsplash10-000i-5900000000-e5c080de97f7b20ff7ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 20V, Positive-QTOFsplash10-0a4l-9200000000-cd24ab662e6bd773bf3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 40V, Positive-QTOFsplash10-052f-9000000000-5cee669c558b50933b502021-09-22Wishart 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 IDFDB009957
KNApSAcK IDNot Available
Chemspider ID486903
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound560109
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.. .