Record Information
Version1.0
Creation date2010-04-08 22:09:37 UTC
Update date2019-11-26 03:04:54 UTC
Primary IDFDB011407
Secondary Accession Numbers
  • FDB004496
Chemical Information
FooDB Namecis-3-Hexenyl butyrate
Descriptioncis-3-Hexenyl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on cis-3-Hexenyl butyrate.
CAS Number16491-36-4
Structure
Thumb
Synonyms
SynonymSource
cis-3-Hexenyl butyric acidGenerator
(3Z)-3-Hexenyl butyrateHMDB
(Z)-3-Hexen-1-ol, butanoateHMDB
(Z)-3-Hexen-1-yl butanoateHMDB
(Z)-3-Hexenyl butanoateHMDB
(Z)-3-Hexenyl butyrateHMDB
(Z)-Hex-3-enyl butanoateHMDB
(Z)-Hex-3-enyl butyrateHMDB
3(Z)-Hexenyl butanoateHMDB
3-Hexenyl butyrateHMDB
3-Hexenyl ester(Z)-butanoic acidHMDB
3-Hexenyl ester(Z)-butyric acidHMDB
beta,gamma-Hexenyl butyrateHMDB
Butanoate(Z)-3-hexen-1-olHMDB
Butanoic acid, (3Z)-3-hexen-1-yl esterHMDB
Butanoic acid, (3Z)-3-hexenyl esterHMDB
Butanoic acid, (Z)-3-hexenyl esterHMDB
cis-3-Hexen-1-yl butyrateHMDB
cis-3-Hexenyl butanoateHMDB
cis-3-Hexenyl N-butyrateHMDB
cis-Butyric acid, 3-hexenyl esterHMDB
cis-Hex-3-enyl butanoateHMDB
cis-Hex-3-enyl butyrateHMDB
FEMA 3402HMDB
Hex-3(Z)-enyl butanoateHMDB
Hexenyl butanoate (3Z)HMDB
Is-3-hexenyl N-butyrateHMDB
3Z-Hexenyl butyric acidGenerator
(Z)-3-hexenyl butanoatebiospider
(Z)-3-hexenyl butyratebiospider
(Z)-hex-3-enyl butyratebiospider
3-Hexen-1-ol, butanoate, (Z)-biospider
3-Hexenyl butanoate, (Z)-biospider
3-Hexenyl butanoate, cis-biospider
3-hexenyl Butyratebiospider
3-Hexenyl butyrate, (Z)-biospider
3-Hexenyl butyrate, cis-biospider
3(Z)-hexenyl butanoatebiospider
Beta,gamma-hexenyl butyratebiospider
Butanoic acid, 3-hexenyl ester, (Z)-biospider
Butyric acid, 3-hexenyl ester, (Z)-biospider
cis-3-hexenyl butanoatebiospider
cis-3-Hexenyl butyratedb_source
cis-3-Hexenyl n-butyratebiospider
cis-Butyric Acid, 3-hexenyl esterbiospider
is-3-Hexenyl n-butyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP3.18ALOGPS
logP2.92ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.83 m³·mol⁻¹ChemAxon
Polarizability20.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O2
IUPAC name(3Z)-hex-3-en-1-yl butanoate
InChI IdentifierInChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-
InChI KeyZCHOPXVYTWUHDS-WAYWQWQTSA-N
Isomeric SMILESCCCC(=O)OCC\C=C/CC
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid 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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.55%; H 10.66%; O 18.80%DFC
Melting PointNot Available
Boiling PointBp20 96°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.9DFC
Refractive Indexn25D 1.4287DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00sl-9000000000-ee6fcd894c5965284698Spectrum
GC-MSHex-cis-3-en-1-ol butyrate, non-derivatized, GC-MS Spectrumsplash10-00rx-9000000000-93e85c48cd98fe637f24Spectrum
GC-MSHex-cis-3-en-1-ol butyrate, non-derivatized, GC-MS Spectrumsplash10-00rx-9000000000-93e85c48cd98fe637f24Spectrum
Predicted GC-MSHex-cis-3-en-1-ol butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00rx-9000000000-0b27f77b4fa5f2acfa3dSpectrum
Predicted GC-MSHex-cis-3-en-1-ol butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-6900000000-cbb7019e3a3002668eb0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-9100000000-8704e54ca7f9548209baSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9000000000-e9ca1f61ae6cc2b61605Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9700000000-05311f80cf66aff1287aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-9100000000-80466b7908d7a7bf4b3bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-c207c15621f07911056fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-9500000000-536da18d3d38162ef2a6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-9000000000-60fa4597785928c93699Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-e0b0792598127680e9c9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-0a8f0a1df3e7b0b9b9cbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9000000000-943fc92b1094efebc665Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-e52ee53e6e8f8fd3c76aSpectrum
NMR
TypeDescriptionView
ChemSpider ID4509328
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352438
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33377
CRC / DFC (Dictionary of Food Compounds) IDGPT98-M:GOD77-W
EAFUS ID676
Dr. Duke ID(Z)-3-HEXENYL-BUTYRATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID16491-36-4
GoodScent IDrw1015591
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
wine
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
buttery
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).