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Showing NP-Card for octyl formate (NP0217441)

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Record Information
Version2.0
Created at2022-09-05 17:47:23 UTC
Updated at2022-09-05 17:47:23 UTC
NP-MRD IDNP0217441
Secondary Accession NumbersNone
Natural Product 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. Octyl formate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Octyl formate is a cucumber, fruity, and orange tasting compound. Outside of the human body, Octyl formate has been detected, but not quantified in, blackberries and herbs and spices. This could make octyl formate a potential biomarker for the consumption of these foods. octyl formate is found in Vitis vinifera. octyl formate was first documented in 2003 (PMID: 12710734). A formate ester of octan-1-ol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0217441 (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
Download

3D MOL for NP0217441 (octyl formate)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.7785    0.6735    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.3030   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.8337   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.1480   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    0.0238   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894    0.4937   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -0.5889    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -0.1061    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    1.0037    1.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    0.9655    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -0.0903   -0.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    0.9901   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -0.1623    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    1.5295    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    0.0106   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    1.2148   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -0.5318    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -1.7308    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -2.0649   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -1.4275   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -0.2372   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509    0.8271   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    1.3314   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    0.8601    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.9576   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -1.4811    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    0.2295    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -0.9406    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    1.8445    0.2395 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
Download

3D SDF for NP0217441 (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>
NP0217441

> <DATABASE_NAME>
NP-MRD

> <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

$$$$
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3D-SDF for NP0217441 (octyl formate)

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PDB for NP0217441 (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 NP0217441 (octyl formate)
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SMILES for NP0217441 (octyl formate)
CCCCCCCCOC=O
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INCHI for NP0217441 (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 JSmol
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 Mass158.2380 Da
Monoisotopic Mass158.13068 Da
IUPAC Nameoctyl formate
Traditional Nameformic acid, octyl ester
CAS Registry NumberNot Available
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
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Vitis viniferaLOTUS Database
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.82ALOGPS
logP2.98ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity45.2 m³·mol⁻¹ChemAxon
Polarizability19.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038603  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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  
Good Scents IDNot Available
References
General References
  1. Mikhaeil BR, Maatooq GT, Badria FA, Amer MM: Chemistry and immunomodulatory activity of frankincense oil. Z Naturforsch C J Biosci. 2003 Mar-Apr;58(3-4):230-8. doi:  10.1515/znc-2003-3-416. [PubMed:12710734  ] 
  2. LOTUS database [Link]