BUTYL HEXANOATE (CHEM004906)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:56:10 UTC
Update Date2016-11-09 01:09:26 UTC
Accession NumberCHEM004906
Identification
Common NameBUTYL HEXANOATE
ClassSmall Molecule
DescriptionA hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with butan-1-ol. It is a volatile compound found in apples and peaches.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Butyl caproateChEBI
Butyl caprylateChEBI
Butyl ester OF hexanoic acidChEBI
Hexanoic acid butyl esterChEBI
Hexanoic acid, butyl esterChEBI
N-Butyl caproateChEBI
N-Butyl hexanoateChEBI
N-Butyl N-hexanoateChEBI
N-Caproic acid N-butyl esterChEBI
Butyl caproic acidGenerator
Butyl caprylic acidGenerator
Butyl ester OF hexanoateGenerator
Hexanoate butyl esterGenerator
Hexanoate, butyl esterGenerator
N-Butyl caproic acidGenerator
N-Butyl hexanoic acidGenerator
N-Butyl N-hexanoic acidGenerator
N-Caproate N-butyl esterGenerator
Butyl hexanoic acidGenerator
FEMA 2201HMDB
Chemical FormulaC10H20O2
Average Molecular Mass172.265 g/mol
Monoisotopic Mass172.146 g/mol
CAS Registry Number626-82-4
IUPAC Namebutyl hexanoate
Traditional NameN-butyl hexanoate
SMILESCCCCCC(=O)OCCCC
InChI IdentifierInChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
InChI KeyRPRPDTXKGSIXMD-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0aov-9100000000-0be1efe36e16fde2adf0Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ar4-9100000000-a9080f56e2b36fd03d56Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0aov-9100000000-0be1efe36e16fde2adf0Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ar4-9100000000-a9080f56e2b36fd03d56Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-9200000000-247af8337730a23a25c2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4900000000-db8e261bf0cc0debc9acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-9200000000-0279018609188a901a32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-478edcf0ecbdebb547f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dj-6900000000-9ad92007b72f35a33c40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-9800000000-3fbeba39b665c0d6e4d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05te-9100000000-7fee8fa947d87285d96eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0601-9300000000-a9f4d4cb3b18fa706db9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-f1527405dc604748e9c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-9e56ecca5f481c76ee65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-54c4c202f6f34e81d458Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-9200000000-c57e01585836cc3119f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-cb09943ac119468127d0Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0040211
FooDB IDFDB019923
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID11791
ChEBI ID89561
PubChem Compound ID12294
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17314143
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=196912320
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20718292
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24661745
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25268327
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26609640
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=27664650
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=29923080
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=29964116
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=30387866
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=31129216
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=31837224
13.
14.
15. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
16. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
17. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
18. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
19. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
20. The lipid handbook with CD-ROM