Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:36 UTC
Primary IDFDB015075
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentyl octanoate
DescriptionFlavouring agent
CAS Number638-25-5
Structure
Thumb
Synonyms
SynonymSource
Amyl caprylatedb_source
Amyl octanoatebiospider
Amyl octanoate, mixture of isomersbiospider
Amyl octoatebiospider
Amyl octylatebiospider
FEMA 2079db_source
N-amyl n-octanoatebiospider
N-amyl octanoatebiospider
N-caprylic acid n-amyl esterbiospider
Octanoic acid, pentyl esterbiospider
Pentyl octanoatedb_source
Pentyl octylatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0043 g/LALOGPS
logP5.2ALOGPS
logP4.61ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.52 m³·mol⁻¹ChemAxon
Polarizability27.77 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H26O2
IUPAC namepentyl octanoate
InChI IdentifierInChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3
InChI KeyInChIKey=GJWGZSBNFSBUPX-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC(=O)OCCCCC
Average Molecular Weight214
Monoisotopic Molecular Weight214
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 DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.85%; H 12.23%; O 14.93%DFC
Melting PointMp -34--35°DFC
Boiling PointBp 260°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd25 0.86DFC
Refractive Indexn25D 1.4262DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0190000000-44db1f781b49e1777092View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05bg-9300000000-3a1c4bd12668cd0b03e5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05bf-9200000000-6ccbfca2b3d37be0078cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0629-9400000000-a99e60115b34087f4200View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2690000000-d43e9e630c14d01f2d5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00p1-9610000000-494633b3d3809d96a9d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9100000000-802020c1cbca536df1fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-2890000000-e84778c3ae46a817a304View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-3910000000-56cd9eee8b3784183d1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002g-9400000000-4107d9d36b08bf8cca38View in MoNA
ChemSpider ID55131
ChEMBL IDNot Available
KEGG Compound IDC04780
Pubchem Compound ID61185
Pubchem Substance IDNot Available
ChEBI ID15720
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36217
CRC / DFC (Dictionary of Food Compounds) IDCVZ57-B:JYB60-B
EAFUS ID206
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004161
SuperScent ID61185
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
sweet
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orris
  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