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Record Information
Version2.0
Created at2022-04-29 06:33:23 UTC
Updated at2022-04-29 06:33:23 UTC
NP-MRD IDNP0086204
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Phenylethyl 2-methylpropanoate
Description2-Phenylethyl 2-methylpropanoate, also known as beta-phenylethyl isobutyrate or benzylcarbinol isobutyrate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethyl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenylethyl 2-methylpropanoate is a floral, fruity, and pastry tasting compound. Outside of the human body, 2-Phenylethyl 2-methylpropanoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, beverages, fruits, and herbs and spices. This could make 2-phenylethyl 2-methylpropanoate a potential biomarker for the consumption of these foods. 2-Phenylethyl 2-methylpropanoate is found in Hypericum perforatum, Mentha spp. , Olea europea and Pelargonium endlicherianum. A carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid.
Structure
Thumb
Synonyms
ValueSource
Benzylcarbinol isobutyrateChEBI
beta-Phenylethyl isobutyrateChEBI
Benzylcarbinol isobutyric acidGenerator
b-Phenylethyl isobutyrateGenerator
b-Phenylethyl isobutyric acidGenerator
beta-Phenylethyl isobutyric acidGenerator
Β-phenylethyl isobutyrateGenerator
Β-phenylethyl isobutyric acidGenerator
2-Phenylethyl 2-methylpropanoic acidGenerator
2-Phenylethyl 2-methylpropionateHMDB
2-Phenylethyl isobutanoateHMDB
2-Phenylethyl isobutyrateHMDB
Benzylcarbinyl 2-methylpropanoateHMDB
Benzylcarbinyl isobutyrateHMDB
beta -Phenylethyl isobutyrateHMDB
FEMA 2862HMDB
Phenethyl 2-methylpropanoateHMDB
Phenethyl 2-methylpropionateHMDB
Phenylethyl 2-methylpropanoateHMDB
Phenylethyl isobutyrateHMDB
Phenethyl isobutyric acidGenerator
Chemical FormulaC12H16O2
Average Mass192.2542 Da
Monoisotopic Mass192.11503 Da
IUPAC Name2-phenylethyl 2-methylpropanoate
Traditional Name2-phenylethyl 2-methylpropanoate
CAS Registry NumberNot Available
SMILES
CC(C)C(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyJDQVBGQWADMTAM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Hypericum perforatumLOTUS Database
Mentha spp.Plant
Olea europaeaPlant
Pelargonium endlicherianumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • 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
logP3.32ALOGPS
logP3.18ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.98 m³·mol⁻¹ChemAxon
Polarizability22.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035015
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013620
KNApSAcK IDNot Available
Chemspider ID7372
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7655
PDB IDNot Available
ChEBI ID87409
Good Scents IDNot Available
References
General ReferencesNot Available