Np mrd loader

Record Information
Version2.0
Created at2024-09-11 09:18:48 UTC
Updated at2024-09-11 09:18:48 UTC
NP-MRD IDNP0337101
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Phenylethyl butanoate
Description2-Phenylethyl butanoate, also known as beta -phenylethyl butyrate or benzylcarbinyl butyrate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Phenylethyl butanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenylethyl butanoate is a sweet, floral, and musty tasting compound. Outside of the human body,. The butanoate ester of 2-phenylethanol.
Structure
Thumb
Synonyms
ValueSource
Butanoic acid 2-phenylethyl esterChEBI
Phenethyl 2-methylpropanoateChEBI
Butanoate 2-phenylethyl esterGenerator
Phenethyl 2-methylpropanoic acidGenerator
2-Phenylethyl butanoic acidGenerator
2-Phenethyl butanoateHMDB
2-Phenylethyl butyrateHMDB
Benzylcarbinyl butyrateHMDB
beta -Phenethyl N-butanoateHMDB
beta -Phenylethyl butyrateHMDB
beta -Phenylethyl N-butyrateHMDB
beta-Phenethyl N-butanoateHMDB
beta-Phenylethyl butyrateHMDB
Butanoic acid, 2-phenylethyl esterHMDB
Butyric acid, phenethyl esterHMDB
FEMA 2861HMDB
Phenethyl butanoateHMDB
Phenethyl butyrateHMDB
Phenylethyl butyrateHMDB
Phenethyl butyric acidGenerator
Chemical FormulaC12H16O2
Average Mass192.2542 Da
Monoisotopic Mass192.11503 Da
IUPAC Name2-phenylethyl butanoate
Traditional Name2-phenylethyl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChI KeyWFNDDSQUKATKNX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
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 Parents
Substituents
  • Fatty acid ester
  • Benzenoid
  • Monocyclic benzene moiety
  • 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 Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.26ALOGPS
logP3.08ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.01 m³·mol⁻¹ChemAxon
Polarizability22.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035014
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013619
KNApSAcK IDNot Available
Chemspider ID7375
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7658
PDB IDNot Available
ChEBI ID87413
Good Scents IDNot Available
References
General References