HEXYL HEXANOATE (CHEM006005)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:09:00 UTC
Update Date2016-11-09 01:09:39 UTC
Accession NumberCHEM006005
Identification
Common NameHEXYL HEXANOATE
ClassSmall Molecule
DescriptionA hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with hexan-1-ol. It is a constituent found in passion fruit, apples, strawberries and wine.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Capryl caproateChEBI
Hexanoic acid hexyl esterChEBI
Hexanoic acid, hexyl esterChEBI
Hexyl caproateChEBI
Hexyl hexoateChEBI
N-Hexyl caproateChEBI
N-Hexyl hexanoateChEBI
N-Hexyl N-hexanoateChEBI
Capryl caproic acidGenerator
Hexanoate hexyl esterGenerator
Hexanoate, hexyl esterGenerator
Hexyl caproic acidGenerator
Hexyl hexoic acidGenerator
N-Hexyl caproic acidGenerator
N-Hexyl hexanoic acidGenerator
N-Hexyl N-hexanoic acidGenerator
Hexyl hexanoic acidGenerator
FEMA 2572HMDB
Hexyl N-hexanoateHMDB
Chemical FormulaC12H24O2
Average Molecular Mass200.318 g/mol
Monoisotopic Mass200.178 g/mol
CAS Registry Number6378-65-0
IUPAC Namehexyl hexanoate
Traditional Namehexanoic acid, hexyl ester
SMILESCCCCCCOC(=O)CCCCC
InChI IdentifierInChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
InChI KeyNCDCLPBOMHPFCV-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 Solubility0.012 g/LALOGPS
logP4.71ALOGPS
logP4.17ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.92 m³·mol⁻¹ChemAxon
Polarizability25.67 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)splash10-0006-9100000000-33bceaef03295494e537Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-33bceaef03295494e537Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0acc-9200000000-983e12286cae57d6f4c8Spectrum
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, Positivesplash10-0udi-7390000000-01e6dba123e775e14f11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9100000000-26e0ff2854d62257ca32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-9000000000-5c4a7c20ee65adff9b56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-5900000000-d7429771a4fff5a524a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-7900000000-4a06c98375dfb5ad5aa6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05te-9100000000-ee0b5f35b924ac6de3bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-8900000000-b28d35960749f7490f19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9800000000-d20ee06b5513c6efa3caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-9000000000-424180a16b881d5862faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4u-9000000000-ecd2c537b6dbe33753ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0592-9000000000-cd9294b56099e68f9764Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-9000000000-4b8052a470388ac991beSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0033619
FooDB IDFDB011707
Phenol Explorer IDNot Available
KNApSAcK IDC00053316
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21430
ChEBI ID156492
PubChem Compound ID22873
Kegg Compound IDNot Available
YMDB IDYMDB01710
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19691320
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24661745
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=29777752
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=30761106
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=31253294
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=31892247
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=32036891
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=32545160
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=32781227
10.
11.
12. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
13. 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.
14. 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.
15. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
16. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
17. The lipid handbook with CD-ROM