Record Information
Version1.0
Creation date2010-04-08 22:14:41 UTC
Update date2018-05-29 01:43:59 UTC
Primary IDFDB019923
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl hexanoate
DescriptionPresent in fruits and berries, e.g. apricot, banana, orange, wine grapes, papaya etcand is) also present in beer, apple brandy and plum wine. It is used in fruit flavourings. Butyl hexanoate is found in many foods, some of which are fruits, pomes, alcoholic beverages, and citrus.
CAS Number626-82-4
Structure
Thumb
Synonyms
SynonymSource
Butyl hexanoic acidGenerator
Butyl caproateHMDB
Butyl caprylateHMDB
Butyl ester OF hexanoic acidHMDB
FEMA 2201HMDB
Hexanoic acid, butyl esterHMDB
N-Butyl caproateHMDB
N-Butyl hexanoateHMDB
N-Butyl N-hexanoateHMDB
N-Caproic acid N-butyl esterHMDB
Butyl ester of hexanoic acidbiospider
Butyl hexanoatedb_source
N-butyl caproatebiospider
N-butyl hexanoatebiospider
N-butyl n-hexanoatebiospider
N-caproic acid n-butyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.75ALOGPS
logP3.28ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.72 m³·mol⁻¹ChemAxon
Polarizability21.47 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O2
IUPAC namebutyl hexanoate
InChI IdentifierInChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
InChI KeyRPRPDTXKGSIXMD-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=O)OCCCC
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
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 Descriptors
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting PointFp -68.4°DFC
Boiling PointBp 208°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.86DFC
Refractive Indexn15D 1.4160DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0aov-9100000000-0be1efe36e16fde2adf0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ar4-9100000000-a9080f56e2b36fd03d56View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0aov-9100000000-0be1efe36e16fde2adf0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ar4-9100000000-a9080f56e2b36fd03d56View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-9200000000-247af8337730a23a25c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4900000000-db8e261bf0cc0debc9acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-9200000000-0279018609188a901a32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-478edcf0ecbdebb547f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dj-6900000000-9ad92007b72f35a33c40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-9800000000-3fbeba39b665c0d6e4d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05te-9100000000-7fee8fa947d87285d96eView in MoNA
ChemSpider ID11791
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12294
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40211
CRC / DFC (Dictionary of Food Compounds) IDJJQ79-J:MGD80-C
EAFUS ID412
Dr. Duke IDBUTYL-HEXANOATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID626-82-4
GoodScent IDrw1007591
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
fruit
  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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  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.
wine
  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).