Record Information
Version1.0
Creation date2010-04-08 22:14:41 UTC
Update date2018-05-29 01:44:01 UTC
Primary IDFDB019926
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecis-3-Hexenyl formate
Descriptioncis-3-Hexenyl formate, also known as formate(3Z)-3-hexen-1-ol or (Z)-hex-3-enyl 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). cis-3-Hexenyl formate is an extremely weak basic (essentially neutral) compound (based on its pKa). cis-3-Hexenyl formate is a sweet, fresh, and grassy tasting compound. cis-3-Hexenyl formate has been detected, but not quantified in, a few different foods, such as fruits, herbs and spices, and tea. This could make cis-3-hexenyl formate a potential biomarker for the consumption of these foods.
CAS Number33467-73-1
Structure
Thumb
Synonyms
SynonymSource
cis-3-Hexenyl formic acidGenerator
(3Z)-3-Hexenyl formateHMDB
(Z)-3-Hexenyl formatHMDB
(Z)-3-Hexenyl formateHMDB
(Z)-Hex-3-enyl formateHMDB
1-Formate(3Z)-3-hexen-1-olHMDB
beta ,Laquo gammaraquo -hexenyl methanoateHMDB
beta,gamma-Hexenyl methanoateHMDB
cis-3-Hexen-1-ol formateHMDB
cis-3-Hexenyl methanoateHMDB
cis-beta -Hexenyl formateHMDB
cis-beta-Hexenyl formateHMDB
FEMA 3353HMDB
Formate(3Z)-3-hexen-1-olHMDB
Formate(Z)-3-hexen-1-olHMDB
(3Z)-Hex-3-en-1-yl formic acidGenerator
β,«gamma»-hexenyl methanoatebiospider
3-Hexen-1-ol, 1-formate, (3Z)-biospider
3-Hexen-1-ol, formate, (3Z)-biospider
3-Hexen-1-ol, formate, (Z)-biospider
3-Hexenyl formate, cis-biospider
3-Hexenyl methanoate, cis-biospider
Beta,gamma-hexenyl methanoatebiospider
Cis-β-hexenyl formatebiospider
cis-3-Hexenyl formatedb_source
Cis-beta-hexenyl formatebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.91 g/LALOGPS
logP2.2ALOGPS
logP1.72ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.11 m³·mol⁻¹ChemAxon
Polarizability14.37 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H12O2
IUPAC name(3Z)-hex-3-en-1-yl formate
InChI IdentifierInChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
InChI KeyXJHQVZQZUGLZLS-ARJAWSKDSA-N
Isomeric SMILESCC\C=C/CCOC=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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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 PointBp 155°DFC
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 Indexn20D 1.4270DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0159-9000000000-1c09c0f93f23217a1899JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0159-9000000000-1c09c0f93f23217a1899JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-a55d16382e4b2ba7b748JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0059-7900000000-39061f237ef7e9de69d2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9100000000-1ef321d03944cf68e56bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-d04495ae9903d64827dbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-430fb32a08e39abe589eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-9600000000-fb33048c0791c6a7cd37JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-71e86dc46bfabd97bbb7JSpectraViewer
ChemSpider ID4517554
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5365587
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40214
CRC / DFC (Dictionary of Food Compounds) IDGPT98-M:MGD83-F
EAFUS ID678
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001451
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
fresh
  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.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grassy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sharp
  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