Record Information
Version1.0
Creation date2010-04-08 22:13:40 UTC
Update date2015-07-21 06:27:28 UTC
Primary IDFDB018371
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylbutyl decanoate
DescriptionFood flavouring
CAS Number2306-91-4
Structure
Thumb
Synonyms
SynonymSource
3-Methylbutyl decanoic acidGenerator
3-Methylbuthyl ester pentadecanoic acidHMDB
Decanoic acid, 3-methylbutyl esterHMDB
Iso-amyl N-decanoateHMDB
Isoamyl caprateHMDB
Isoamyl decanoateHMDB
Isopentyl decanoateHMDB
Pentadecanoic acid, 3-methylbutyl esterHMDB
3-Methylbutyl decanoatedb_source
Decanoic Acid, 3-methylbutyl Esterbiospider
Iso-amyl n-decanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00058 g/LALOGPS
logP5.87ALOGPS
logP5.35ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity72.67 m³·mol⁻¹ChemAxon
Polarizability31.81 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H30O2
IUPAC name3-methylbutyl decanoate
InChI IdentifierInChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3
InChI KeyXDOGFYDZGUDBQY-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCC(=O)OCCC(C)C
Average Molecular Weight242.3975
Monoisotopic Molecular Weight242.224580204
Classification
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 74.33%; H 12.47%; O 13.20%DFC
Melting PointNot Available
Boiling PointBp 282°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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-8e85dfbed007816b0393View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-0290000000-318165704bcbc44f298cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-587d40b1493d6deab483View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-8e85dfbed007816b0393View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-0290000000-318165704bcbc44f298cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-587d40b1493d6deab483View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i0-9500000000-77523a2c3ee4d2bdb556View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4590000000-34cc667b49fdc4caec20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9510000000-ab0a942d7cf842fa83c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9100000000-210941c709bca9b87f85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6x-3890000000-139700a36e656eff8c01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-2910000000-ebd93a16d51c42c4da6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbc-9600000000-21b5c511be9fbaf684eaView in MoNA
ChemSpider ID67858
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID75320
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38907
CRC / DFC (Dictionary of Food Compounds) IDHCQ58-J:LJZ42-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001591
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.
banana
  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.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cognac
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference