Hmdb loader
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
Data?1677000399
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
Disposition
Process
Role
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
PropertyValueSource
Water Solubility0.066 g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.8231661259
DarkChem[M-H]-134.59231661259
DeepCCS[M+H]+143.06230932474
DeepCCS[M-H]-140.27530932474
DeepCCS[M-2H]-176.9530932474
DeepCCS[M+Na]+152.0430932474
AllCCS[M+H]+138.932859911
AllCCS[M+H-H2O]+134.932859911
AllCCS[M+NH4]+142.532859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-141.332859911
AllCCS[M+Na-2H]-143.332859911
AllCCS[M+HCOO]-145.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octyl formateCCCCCCCCOC=O1392.8Standard polar33892256
Octyl formateCCCCCCCCOC=O1108.5Standard non polar33892256
Octyl formateCCCCCCCCOC=O1183.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Octyl formate EI-B (Non-derivatized)splash10-052f-9000000000-cbe2919f6eb92dc376af2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl formate EI-B (Non-derivatized)splash10-052f-9000000000-cbe2919f6eb92dc376af2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0cfr-9100000000-c5a8a3ba582beae60b682017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl formate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl formate 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 - Octyl formate 10V, Positive-QTOFsplash10-0bt9-1900000000-5ab18eb829a1acc316af2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl formate 20V, Positive-QTOFsplash10-03di-6900000000-33e94c85f54a5bf046b42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl formate 40V, Positive-QTOFsplash10-052f-9000000000-ad3ca0f57f823eca635b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl formate 10V, Negative-QTOFsplash10-0a4i-1900000000-21a82bc0eca516df128e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl formate 20V, Negative-QTOFsplash10-0a4l-8900000000-a8e90627903f95daffae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl formate 40V, Negative-QTOFsplash10-0006-9100000000-7a51165d24b48034e4e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl formate 10V, Positive-QTOFsplash10-0ac0-9100000000-72c566466cc7c04a57bd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl formate 20V, Positive-QTOFsplash10-0a4l-9000000000-83ea88c8efd977012ce22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl formate 40V, Positive-QTOFsplash10-0006-9000000000-f3a7f94af17e2e8d96812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl formate 10V, Negative-QTOFsplash10-056r-0900000000-f798b330078487dc0b3a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl formate 20V, Negative-QTOFsplash10-0006-9200000000-77c9c3afdf9868ddbf1d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl formate 40V, Negative-QTOFsplash10-0adl-9400000000-d7c9deebc0478e96629a2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 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.