Np mrd loader

Record Information
Version2.0
Created at2024-09-11 12:51:27 UTC
Updated at2024-09-11 12:51:28 UTC
NP-MRD IDNP0337879
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Phenylethyl propanoate
Description Based on a literature review very few articles have been published on 1-Phenylethyl propanoate.
Structure
Thumb
Synonyms
ValueSource
1-Phenylethyl propanoic acidGenerator
Chemical FormulaC11H14O2
Average Mass178.2310 Da
Monoisotopic Mass178.09938 Da
IUPAC Name1-phenylethyl propanoate
Traditional Name2-phenethyl propionate
CAS Registry NumberNot Available
SMILES
CCC(=O)OC(C)C1=CC=CC=C1
InChI Identifier
InChI=1/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChI KeyWCIQNYOXLZQQMU-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.76ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.07 m³·mol⁻¹ChemAxon
Polarizability19.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References