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Showing Compound cis-3-Hexenyl pentanoate (FDB008354)

Record Information
Version1.0
Creation date2010-04-08 22:08:02 UTC
Update date2019-11-26 03:02:31 UTC
Primary IDFDB008354
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecis-3-Hexenyl pentanoate
Descriptioncis-3-Hexenyl pentanoate 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 pentanoate.
CAS Number35852-46-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
cis-3-Hexenyl pentanoic acidGenerator
(3Z)-3-Hexenyl pentanoateHMDB
(e)-3-Hexen-1-ol, pentanoateHMDB
(e)-Hex-3-enyl valerateHMDB
(Z)-3-Hexen-1-ol, pentanoateHMDB
(Z)-3-Hexenyl pentanoateHMDB
(Z)-3-Hexenyl valerateHMDB
(Z)-Hex-3-enyl valerateHMDB
2,2-Dimethylpropyl ethylphosphonofluoridateHMDB
3-Hexenyl ester(Z)-pentanoic acidHMDB
3-Hexenyl ester(Z)-valeric acidHMDB
cis-3-Hexenyl N-valerateHMDB
cis-3-Hexenyl valerateHMDB
FEMA 3936HMDB
Neopentyl ethylphosphonofluoridoateHMDB
Pentanoic acid, (3Z)-3-hexen-1-yl esterHMDB
Pentanoic acid, (3Z)-3-hexenyl esterHMDB
Z-3-Hexenyl valerateHMDB
(E)-3-Hexen-1-ol, pentanoatebiospider
(E)-Hex-3-enyl valeratebiospider
(Z)-3-hexenyl pentanoatebiospider
2,2-Dimethylpropyl ethylonofluoridateHMDB
cis-3-Hexenyl pentanoatedb_source
Neopentyl ethylonofluoridoateHMDB
Pentanoic acid, 3-hexenyl ester, (Z)-biospider
Valeric acid, 3-hexenyl ester, (Z)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.083 g/LALOGPS
logP3.79ALOGPS
logP3.36ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity55.43 m³·mol⁻¹ChemAxon
Polarizability22.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20O2
IUPAC name(3Z)-hex-3-en-1-yl pentanoate
InChI IdentifierInChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5-
InChI KeyXPFTVTFOOTVHIA-ALCCZGGFSA-N
Isomeric SMILESCCCCC(=O)OCC\C=C/CC
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.70%; H 10.94%; O 17.36%DFC
Melting PointNot Available
Boiling PointBp20 108°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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MScis-3-Hexenyl pentanoate, non-derivatized, GC-MS Spectrumsplash10-05o9-9000000000-3e1a4f898f761efb7fa6Spectrum
GC-MScis-3-Hexenyl pentanoate, non-derivatized, GC-MS Spectrumsplash10-05o9-9000000000-3e1a4f898f761efb7fa6Spectrum
Predicted GC-MScis-3-Hexenyl pentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-067r-9100000000-9bd7ac1dea826722b26dSpectrum
Predicted GC-MScis-3-Hexenyl pentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MScis-3-Hexenyl pentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-6900000000-0ecf7c3d4fc231ff2c232016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-9200000000-8a91170520999c0c747c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9000000000-7797b1f40e5a5996e66b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-7900000000-3314b5fde87697648df32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-9600000000-a9afa5a6ba332b473ba02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053u-9100000000-53a59491d385c25361932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-9600000000-49947a2bc357741440cf2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-9200000000-d7f7ff05bf417511dd702021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-cea4d2e538f7dc589f372021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9100000000-c0e236488d69836bf2d02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9000000000-5c628d1fa5d320d7097e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-f591de1b9920ea72159f2021-09-25View Spectrum
NMRNot Available
ChemSpider ID4519170
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5367682
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31691
CRC / DFC (Dictionary of Food Compounds) IDGPT98-M:DGY49-F
EAFUS ID1668
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026901
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
green
  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.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
kiwi
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
unripe banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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