Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:08:14 UTC
Update date2018-05-28 23:19:30 UTC
Primary IDFDB008748
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexyl 3-methylbutanoate
DescriptionIt is used in fruit flavouring. Odour of unripe fruit. Hexyl 3-methylbutanoate is found in safflower.
CAS Number10032-13-0
Structure
Thumb
Synonyms
SynonymSource
Hexyl 3-methylbutanoic acidGenerator
3-Methylbutyric acid hexyl esterHMDB
Butanoic acid, 3-methyl-, hexyl esterHMDB
Caproyl isovalerateHMDB
FEMA 3500HMDB
Hexyl 3-methyl butanoateHMDB
Hexyl 3-methyl butyrateHMDB
Hexyl 3-methylbutyrateHMDB
Hexyl isopentanoateHMDB
Hexyl isovalerateHMDB
Hexyl isovalerianateHMDB
Hexyl isovaleriateHMDB
Isovaleric acid, hexyl esterHMDB
Isovaleric acid, hexyl ester (8ci)HMDB
N-Hexyl iso-valerateHMDB
N-Hexyl isopentanoateHMDB
Hexyl 3-methylbutanoatedb_source
hexyl 3-methylbutyratebiospider
Isovaleric acid, hexyl ester (8CI)biospider
N-hexyl iso-valeratebiospider
N-hexyl isopentanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.049 g/LALOGPS
logP4.17ALOGPS
logP3.57ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.26 m³·mol⁻¹ChemAxon
Polarizability23.29 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H22O2
IUPAC namehexyl 3-methylbutanoate
InChI IdentifierInChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3
InChI KeyRSDDTPVXLMVLQE-UHFFFAOYSA-N
Isomeric SMILESCCCCCCOC(=O)CC(C)C
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.92%; H 11.90%; O 17.18%DFC
Melting PointNot Available
Boiling PointBp 215°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 1.4210DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052o-9100000000-73d73fa328924a52408bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052o-9100000000-73d73fa328924a52408bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9000000000-fa60e5802af8472e4f2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-6900000000-8d7d4c714cfab8d100a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9100000000-3d30266ad97c4f100d1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-8c64e81ad6d0f829d1d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-6900000000-55ae203952b5926506d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-9700000000-f953a25f7a959250619aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kai-9100000000-ea3acd98c1c574f085a8View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0pbl-9100000000-43d4d349248bf1e6dca8View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID55377
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61455
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32044
CRC / DFC (Dictionary of Food Compounds) IDBZM14-Q:DVO95-T
EAFUS ID1688
Dr. Duke IDHEXYL-3-METHYL-BUTYRATE
BIGG IDNot Available
KNApSAcK IDC00030481
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1027041
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
sweet
  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.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple skin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
unripe fruit
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry
  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).