Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:38 UTC
Primary IDFDB015077
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctyl 2-methylbutyrate
DescriptionOctyl 2-methyl-butanoate, also known as octyl 2-methyl-butanoate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Octyl 2-methyl-butanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number29811-50-5
Structure
Thumb
Synonyms
SynonymSource
Octyl 2-methyl-butanoic acidGenerator
Butanoic acid, 2-methyl-, octyl esterHMDB
Butyric acid, 2-methyl-, octyl esterHMDB
FEMA 3604HMDB
N-Octyl 2-methyl butyrateHMDB
N-Octyl 2-methylbutanoateHMDB
Octyl 2-methyl butyrateHMDB
Octyl 2-methylbutanoateHMDB
n-Octyl 2-methyl butyratebiospider
n-octyl 2-methylbutanoatebiospider
Octyl 2-methylbutyratedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0041 g/LALOGPS
logP5.18ALOGPS
logP4.71ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity63.49 m³·mol⁻¹ChemAxon
Polarizability27.64 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H26O2
IUPAC nameoctyl 2-methylbutanoate
InChI IdentifierInChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3
InChI KeyBCOJVEMHTBSAOE-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCOC(=O)C(C)CC
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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 PointBp1.4 125-126°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4254DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pbc-9200000000-deeb56bfe2fe67b6bd5aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pbc-9200000000-deeb56bfe2fe67b6bd5aJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-9200000000-4ee7b3cc663ebaf37e55JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4490000000-2965fa05ba9f090627e9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-8910000000-8f5e39332126d81a137dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap3-9000000000-a76cf944220acc765671JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2390000000-d07d78c42f7672d984f0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w29-7920000000-a11a2b2a928af7bbbc50JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9300000000-a9e53b6bcde9e5e491c2JSpectraViewer
ChemSpider ID453986
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID520455
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36219
CRC / DFC (Dictionary of Food Compounds) IDHJC69-S:JYB62-D
EAFUS ID2796
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00030881
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037031
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
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  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