Record Information
Version1.0
Creation date2010-04-08 22:09:47 UTC
Update date2015-07-20 22:42:45 UTC
Primary IDFDB011706
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylbutyl hexanoate
DescriptionUsed in fruit flavours and in fragrances. Present in fruits, cheeses and alcoholic beverages
CAS Number2198-61-0
Structure
Thumb
Synonyms
SynonymSource
3-Methylbutyl hexanoatedb_source
Caproic acid isopentyl esterbiospider
FEMA 2075db_source
Hexanoic acid, 3-methylbutyl esterbiospider
Hexanoic acid, isopentyl esterbiospider
Iso-amyl n-hexanoatebiospider
Isoamyl caproatebiospider
Isoamyl hexanoatedb_source
Isopentyl alcohol, hexanoatebiospider
Isopentyl caproatedb_source
Isopentyl hexanoatebiospider
Isopentyl-n-hexanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.058 g/LALOGPS
logP4.11ALOGPS
logP3.57ChemAxon
logS-3.5ALOGPS
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
Polarizability23.27 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H22O2
IUPAC name3-methylbutyl hexanoate
InChI IdentifierInChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
InChI KeyInChIKey=XVSZRAWFCDHCBP-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=O)OCCC(C)C
Average Molecular Weight186
Monoisotopic Molecular Weight186
Classification
DescriptionThis compound belongs to the class of chemical entities known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassFatty Acyls
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
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 222°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.86DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-2b8fdd0269fd8c5f0f7dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-ce193357386508bde105View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-9100000000-16d37be1cb669ac9f5beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-7900000000-f165d92a4a56f221369bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-85c80de32be7521d7cdcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-432612975eb6a7d759e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-7900000000-117944cbb867cf1986c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014s-9700000000-868abd8aeaaa253c2f41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aov-9100000000-097692b617e896e4ab5dView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID15754
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16617
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33618
CRC / DFC (Dictionary of Food Compounds) IDJJQ79-J:GYH91-I
EAFUS ID1832
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1019751
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.
banana
  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.
pineapple
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference