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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:25 UTC
Update Date2023-02-21 17:21:31 UTC
HMDB IDHMDB0032043
Secondary Accession Numbers
  • HMDB32043
Metabolite Identification
Common NameBenzyl 3-methylbutanoate
DescriptionBenzyl 3-methylbutanoate, also known as benzyl isopentanoate or benzyl isovalerate, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Based on a literature review very few articles have been published on Benzyl 3-methylbutanoate.
Structure
Data?1677000091
Synonyms
ValueSource
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
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Namebenzyl 3-methylbutanoate
Traditional Namebenzyl 3-methylbutanoate
CAS Registry Number103-38-8
SMILES
CC(C)CC(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point116.00 °C. @ 9.00 mm HgThe Good Scents Company Information System
Water Solubility78.74 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.26Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008747
KNApSAcK IDNot Available
Chemspider ID7368
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7651
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001361
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .