Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:14:52 UTC
Update date2015-07-21 06:43:33 UTC
Primary IDFDB020198
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzyl acetoacetate
DescriptionFlavouring ingredient
CAS Number5396-89-4
Structure
Thumb
Synonyms
SynonymSource
Benzyl 3-oxobutanoic acidGenerator
Ac-benzylHMDB
Acetoacetic acid benzyl esterHMDB
Acetoacetic acid, benzyl esterHMDB
Acetoacetic acid, benzyl ester (8ci)HMDB
Benzyl acetylacetateHMDB
Benzyl beta-ketobutyrateHMDB
Butanoic acid, 3-oxo-, phenylmethyl esterHMDB
FEMA 2136HMDB
Phenylmethyl 3-oxobutanoateHMDB
Benzyl 3-oxobutanoateHMDB
Acetoacetic acid, benzyl ester (8CI)biospider
Benzyl acetoacetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP1.42ALOGPS
logP1.87ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)10.34ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.92 m³·mol⁻¹ChemAxon
Polarizability19.85 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H12O3
IUPAC namebenzyl 3-oxobutanoate
InChI IdentifierInChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI KeyWOFAGNLBCJWEOE-UHFFFAOYSA-N
Isomeric SMILESCC(=O)CC(=O)OCC1=CC=CC=C1
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
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
  • Beta-keto acid
  • Fatty acid ester
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Keto acid
  • Carboxylic acid ester
  • Ketone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • 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 68.74%; H 6.29%; O 24.97%DFC
Melting PointNot Available
Boiling PointBp10 156-159°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 1.5120DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-6bae91acee540f8cc0e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-6900000000-62344b70f470cc0b8555View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-7087db0fa6a89c9745b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6ec67218d38ed2481990View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-6900000000-78a1a8a5cb37176be690View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-9600000000-259f094ed1296b4195a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9100000000-51de05abd2086f51e6d2View in MoNA
ChemSpider ID125497
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID142266
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40446
CRC / DFC (Dictionary of Food Compounds) IDDFR99-E:MLW06-K
EAFUS ID311
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003511
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
benzyl propionate
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
benzyl acetate
  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.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference