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Showing metabocard for Octyl formate (HMDB0038603)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:55:41 UTC
Update Date2023-02-21 17:26:39 UTC
HMDB IDHMDB0038603
Secondary Accession Numbers
  • HMDB38603
Metabolite Identification
Common NameOctyl formate
DescriptionOctyl formate, also known as octyl methanoate or octyl formic acid, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Octyl formate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038603 (Octyl formate)

  Mrv0541 05061310332D          

 11 10  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0038603 (Octyl formate)

HMDB0038603
     RDKit          3D
Octyl formate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.6476    0.3366   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.2691   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.1336    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.2339   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -0.6411    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.7744    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    0.5243   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    0.3438   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -0.0476    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.7317    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    1.8164    1.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -0.6791    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    0.7477   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    1.0040    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.4051   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.3236   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    0.6564    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -1.1166    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.7956   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -0.9007   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -1.6241    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.0721    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -1.5574   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.0183    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.8539   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    1.3109    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -0.3969   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3089   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    0.4394    2.1581 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  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
M  END
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3D SDF for HMDB0038603 (Octyl formate)

  Mrv0541 05061310332D          

 11 10  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038603

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3

> <INCHI_KEY>
AVBRYQRTMPHARE-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.60921471792652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octyl formate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
2.9760233083333323

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.816465894133756

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.1999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid, octyl ester

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038603 (Octyl formate)

HMDB0038603
     RDKit          3D
Octyl formate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.6476    0.3366   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.2691   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.1336    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.2339   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -0.6411    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.7744    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    0.5243   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    0.3438   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -0.0476    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.7317    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    1.8164    1.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -0.6791    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    0.7477   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    1.0040    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.4051   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.3236   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    0.6564    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -1.1166    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.7956   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -0.9007   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -1.6241    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.0721    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -1.5574   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.0183    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.8539   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    1.3109    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -0.3969   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3089   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    0.4394    2.1581 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  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
M  END
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PDB for HMDB0038603 (Octyl formate)

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      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.303  -4.565   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   11                                                       
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0038603 (Octyl formate)

COMPND    HMDB0038603
HETATM    1  C1  UNL     1      -4.648   0.337  -0.201  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.297   0.269  -0.887  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.279  -0.134   0.153  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.886  -0.234  -0.420  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.033  -0.641   0.712  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.468  -0.774   0.253  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.998   0.524  -0.302  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.411   0.344  -0.739  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.301  -0.048   0.252  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.525   0.732   1.359  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.919   1.816   1.480  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.925  -0.679   0.157  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.406   0.748  -0.895  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.590   1.004   0.692  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.343  -0.405  -1.740  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.052   1.324  -1.180  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.253   0.656   0.932  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.576  -1.117   0.556  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.595   0.796  -0.782  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.806  -0.901  -1.275  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.322  -1.624   1.082  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.049   0.072   1.543  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.612  -1.557  -0.487  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.077  -1.018   1.146  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.404   0.854  -1.180  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.916   1.311   0.443  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.422  -0.397  -1.591  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.718   1.309  -1.238  1.00  0.00           H  
HETATM   29  H18 UNL     1       5.226   0.439   2.158  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10
CONECT   10   11   11   29
END
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SMILES for HMDB0038603 (Octyl formate)

CCCCCCCCOC=O
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INCHI for HMDB0038603 (Octyl formate)

InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-Octyl formateChEBI
Octyl methanoateChEBI
N-Octyl formic acidGenerator
Octyl methanoic acidGenerator
Octyl formic acidGenerator
1-Octyl formateHMDB
FEMA 2809HMDB
Formic acid, octyl esterHMDB
N-Octyl methanoateHMDB
Octyl alcohol, formateHMDB
Octyl alcohol, formate (6ci)HMDB
Octyl formiateHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Nameoctyl formate
Traditional Nameformic acid, octyl ester
CAS Registry Number112-32-3
SMILES
CCCCCCCCOC=O
InChI Identifier
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3
InChI KeyAVBRYQRTMPHARE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-39.1 °CNot Available
Boiling Point87.00 to 89.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility113.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.434 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB017994
KNApSAcK IDNot Available
Chemspider ID7884
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8176
PDB IDNot Available
ChEBI ID87496
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.