Record Information
Version1.0
Creation date2010-04-08 22:14:41 UTC
Update date2019-11-26 03:18:04 UTC
Primary IDFDB019923
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl hexanoate
DescriptionButyl hexanoate, also known as butyl caproate, 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 significant number of articles have been published on Butyl hexanoate.
CAS Number626-82-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.75ALOGPS
logP3.28ChemAxon
logS-3.2ALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSButyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-0aov-9100000000-0be1efe36e16fde2adf0Spectrum
GC-MSButyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-0ar4-9100000000-a9080f56e2b36fd03d56Spectrum
GC-MSButyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-0aov-9100000000-0be1efe36e16fde2adf0Spectrum
GC-MSButyl hexanoate, non-derivatized, GC-MS Spectrumsplash10-0ar4-9100000000-a9080f56e2b36fd03d56Spectrum
Predicted GC-MSButyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0596-9200000000-247af8337730a23a25c2Spectrum
Predicted GC-MSButyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSButyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4900000000-db8e261bf0cc0debc9ac2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-9200000000-0279018609188a901a322016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-478edcf0ecbdebb547f32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dj-6900000000-9ad92007b72f35a33c402016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-9800000000-3fbeba39b665c0d6e4d02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05te-9100000000-7fee8fa947d87285d96e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0601-9300000000-a9f4d4cb3b18fa706db92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-f1527405dc604748e9c62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-9e56ecca5f481c76ee652021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-54c4c202f6f34e81d4582021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-9200000000-c57e01585836cc3119f52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-cb09943ac119468127d02021-09-22View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
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).