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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
Thumb
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
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]