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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:24 UTC
Update Date2021-10-13 06:27:38 UTC
HMDB IDHMDB0032874
Secondary Accession Numbers
  • HMDB32874
Metabolite Identification
Common NameHexyl formate
DescriptionHexyl formate, also known as hexyl formic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hexyl formate is a sweet, apple, and banana tasting compound. Hexyl formate has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), apples (Malus pumila), fruits, green tea, and herbal tea. This could make hexyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hexyl formate.
Structure
Data?1563862320
Synonyms
ValueSource
Hexyl formic acidGenerator
FEMA 2570HMDB
Formic acid, hexyl esterHMDB
Hexyl formiateHMDB
Hexyl methanoateHMDB
N-Hexyl formateHMDB
N-Hexyl methanoateHMDB
Chemical FormulaC7H14O2
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
IUPAC Namehexyl formate
Traditional Nameformic acid, hexyl ester
CAS Registry Number629-33-4
SMILES
CCCCCCOC=O
InChI Identifier
InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3
InChI KeyOUGPMNMLWKSBRI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-62.6 °CNot Available
Boiling Point155.00 to 156.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.415 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1 g/LALOGPS
logP10(2.59) g/LALOGPS
logP10(2.09) g/LChemAxon
logS10(-2.1) g/LALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity36 m³·mol⁻¹ChemAxon
Polarizability15.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.48331661259
DarkChem[M-H]-125.60831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexyl formate EI-B (Non-derivatized)splash10-0a4l-9000000000-d682a6e12d33e8c3346c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexyl formate EI-B (Non-derivatized)splash10-0a4l-9000000000-d682a6e12d33e8c3346c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-80ab3978d3a5493f00352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 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 - Hexyl formate 10V, Positive-QTOFsplash10-001r-6900000000-748db9ad7658ba51b9032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl formate 20V, Positive-QTOFsplash10-000i-9100000000-4779abb5f41cd05ac0692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl formate 40V, Positive-QTOFsplash10-052f-9000000000-55bf10fbbe9000691e212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl formate 10V, Negative-QTOFsplash10-004i-2900000000-f8d8081266ba890fced92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl formate 20V, Negative-QTOFsplash10-004l-9600000000-bd84fde087358c8ac92c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl formate 40V, Negative-QTOFsplash10-0006-9000000000-06182a451284c91d80f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl formate 10V, Negative-QTOFsplash10-0fb9-1900000000-3c3c1b4caf82997318962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl formate 20V, Negative-QTOFsplash10-0006-9000000000-d948d5d95ae14e701f572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl formate 40V, Negative-QTOFsplash10-0a4l-9000000000-8662dab8d04bba1054092021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl formate 10V, Positive-QTOFsplash10-0a4l-9000000000-16ba12b1b2e9308150082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl formate 20V, Positive-QTOFsplash10-0a4l-9000000000-51b4bb2c7acdc4a6e9852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl formate 40V, Positive-QTOFsplash10-0a4l-9000000000-c3f8ebb8273b9649241b2021-09-24Wishart 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 IDFDB010854
KNApSAcK IDNot Available
Chemspider ID55123
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61177
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023931
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .