Record Information
Version1.0
Creation date2010-04-08 22:08:14 UTC
Update date2018-05-28 23:19:27 UTC
Primary IDFDB008747
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzyl 3-methylbutanoate
DescriptionIt is used in food flavouring.
CAS Number103-38-8
Structure
Thumb
Synonyms
SynonymSource
Benzyl 3-methylbutanoic acidGenerator
Benzyl 3-methyl butyrateHMDB
Benzyl 3-methylbutyrateHMDB
Benzyl isopentanoateHMDB
Benzyl isovalerateHMDB
Benzyl isovalerianateHMDB
Butanoic acid, 3-methyl-, phenylethyl esterHMDB
Butanoic acid, 3-methyl-, phenylmethyl esterHMDB
FEMA 2152HMDB
Isopentanoic acid, phenylmethyl esterHMDB
Isopropyl acetic acid, benzyl esterHMDB
Isovaleric acid, benzyl esterHMDB
Phenyl methyl 3-methyl butanoateHMDB
Phenylmethyl (benzyl) isovalerateHMDB
Phenylmethyl 3-methylbutanoateHMDB
Benzyl 3-methylbutanoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP3.35ALOGPS
logP3.08ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.8 m³·mol⁻¹ChemAxon
Polarizability21.77 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16O2
IUPAC namebenzyl 3-methylbutanoate
InChI IdentifierInChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyHVJKZICIMIWFCP-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=O)OCC1=CC=CC=C1
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
Classification
Description belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.97%; H 8.39%; O 16.64%DFC
Melting PointNot Available
Boiling PointBp 246°DFC
Experimental Water SolubilityNot Available
Experimental logP3.26YANG,H ET AL. (1987)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd184 1DFC
Refractive Indexn18D 1.4906DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID7368
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7651
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32043
CRC / DFC (Dictionary of Food Compounds) IDBZM14-Q:DVO94-S
EAFUS ID325
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001361
SuperScent ID7651
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
apple
  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.
pineapple
  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.
sweet
  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.
herbal
  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