Record Information
Version1.0
Creation date2010-04-08 22:10:09 UTC
Update date2015-07-20 22:50:00 UTC
Primary IDFDB012415
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctyl 3-methylbutanoate
DescriptionFlavouring agent
CAS Number7786-58-5
Structure
Thumb
Synonyms
SynonymSource
Octyl 3-methylbutanoic acidGenerator
Butanoic acid, 3-methyl-, octyl esterHMDB
FEMA 2814HMDB
Isovaleric acid, octyl esterHMDB
Isovaleric acid, octyl ester (8ci)HMDB
N-Octyl-3-methyl butyrateHMDB
Octyl 3-methylbutyrateHMDB
Octyl isopentanoateHMDB
Octyl isovalerateHMDB
Octyl isovalerianateHMDB
Octyl 3-methyl-butanoic acidGenerator
Isovaleric acid, octyl ester (8CI)biospider
n-Octyl-3-methyl butyratebiospider
Octyl 3-methylbutanoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0043 g/LALOGPS
logP5.01ALOGPS
logP4.46ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity63.47 m³·mol⁻¹ChemAxon
Polarizability27.48 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H26O2
IUPAC nameoctyl 3-methylbutanoate
InChI IdentifierInChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3
InChI KeyFUBGRVHGQADOJI-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCOC(=O)CC(C)C
Average Molecular Weight214.3443
Monoisotopic Molecular Weight214.193280076
Classification
Description belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • 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
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 PointNot Available
Boiling PointBp 245°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.86DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID199135
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID228769
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34140
CRC / DFC (Dictionary of Food Compounds) IDHJC69-S:HGT50-S
EAFUS ID2795
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1033411
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
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  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