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Showing Compound 2-Hexenyl formate (FDB017569)

Record Information
Version1.0
Creation date2010-04-08 22:13:10 UTC
Update date2015-07-20 23:39:48 UTC
Primary IDFDB017569
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hexenyl formate
Description2-Hexenyl formate 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). 2-Hexenyl formate is a fruity, green, and rum tasting compound. Based on a literature review very few articles have been published on 2-Hexenyl formate.
CAS Number53398-78-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2-Hexenyl formic acidGenerator
(e)-2-Hexenyl formateHMDB
(e)-Hex-2-enyl formateHMDB
(Z)-2-Hexenyl formateHMDB
1-Formate(2E)-2-hexen-1-olHMDB
3-Methylpentyl ethylphosphonofluoridateHMDB
3-Methylpentyl ethylphosphonofluoridoateHMDB
FEMA 3927HMDB
Formate(2E)-2-hexen-1-olHMDB
trans-2-Hexenyl formateHMDB
(2E)-Hex-2-en-1-yl formic acidGenerator
(E)-2-Hexenyl formatebiospider
(E)-Hex-2-enyl formatebiospider
1-Formate(2e)-2-hexen-1-olHMDB
2-Hexen-1-ol, 1-formate, (2E)-biospider
2-Hexen-1-ol, formate, (2E)-biospider
2-Hexenyl formatedb_source
3-Methylpentyl ethylonofluoridateHMDB
3-Methylpentyl ethylonofluoridoateHMDB
3-methylpentyl Ethylphosphonofluoridatebiospider
Formate(2e)-2-hexen-1-olHMDB
Predicted Properties
PropertyValueSource
Water Solubility1.61 g/LALOGPS
logP2.3ALOGPS
logP1.88ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.96 m³·mol⁻¹ChemAxon
Polarizability14.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H12O2
IUPAC name(2E)-hex-2-en-1-yl formate
InChI IdentifierInChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h4-5,7H,2-3,6H2,1H3/b5-4+
InChI KeySLWYMCAVYPZTRN-SNAWJCMRSA-N
Isomeric SMILESCCC\C=C\COC=O
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
Classification
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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.60%; H 9.44%; O 24.97%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHex-trans-2-enyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05rr-9000000000-29c19fbc7af49ecebf77Spectrum
Predicted GC-MSHex-trans-2-enyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHex-trans-2-enyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-9600000000-0fbb57c043a11315b3192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9100000000-2caf2240ce695ba85e382016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-6e209600b924e39bd1772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3900000000-7e0b42c67a785c1ae51e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-9400000000-6c6d951a02ff7c8a9d542016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-34dd83d97cf2a937d9ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-9400000000-67c3d93fd5830a95d7fd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-20647fba0207a01d78822021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-0a8afd1c8507222fff2c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053u-9000000000-3792588c25350c11154e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-25e88162b848cb53c68e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-1387573056900679b1662021-09-24View Spectrum
NMRNot Available
ChemSpider ID4509758
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352972
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38271
CRC / DFC (Dictionary of Food Compounds) IDCPH40-P:KYH47-R
EAFUS ID1653
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026711
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference