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Methyl phenylacetate

PubChem CID: 7559

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Compound Synonyms METHYL PHENYLACETATE, 101-41-7, Methyl 2-phenylacetate, Benzeneacetic acid, methyl ester, Methyl benzeneacetate, Phenylacetic Acid Methyl Ester, Methyl alpha-toluate, Methyl phenylethanoate, Methyl benzeneethanoate, Phenylacetic acid, methyl ester, Acetic acid, phenyl-, methyl ester, FEMA No. 2733, EINECS 202-940-9, UNII-D4PDC41X96, NSC 401667, D4PDC41X96, DTXSID1044352, AI3-01971, NSC-9405, NSC-401667, Phenyl-acetic acid methyl ester, DTXCID9024352, HSDB 8384, EC 202-940-9, Methyl .alpha.-toluate, WLN: 1OV1R, Methyl 2-phenyl acetate, METHYLPHENYLACETATE, Mephaneine, methyl a-toluate, methy phenylacetate, methyl benzylformate, Methyl-2-phenylacetate, SCHEMBL4675, CHEMBL3189123, 2-Phenylacetic acid methyl ester, FEMA 2733, Methyl ester of Phenylacetic acid, NSC9405, CHEBI:167404, METHYL PHENYLACETATE [FCC], METHYL PHENYLACETATE [FHFI], alpha-phenylacetic acid methyl ester, Tox21_300792, BBL010506, MFCD00008453, NSC401667, STL146152, AKOS000119976, CS-W018528, FM14516, Methyl phenylacetate, analytical standard, NCGC00248170-01, NCGC00254696-01, CAS-101-41-7, HY-76063, Methyl phenylacetate, >=98%, FCC, FG, PD157967, PHENYLACETIC ACID METHYL ESTER [MI], NS00001353, P0125, D77850, Methyl phenylacetate, ReagentPlus(R), >=99%, Q390681, Methyl phenylacetate, Vetec(TM) reagent grade, 98%, Flavor and Extract Manufacturers' Association No. 2733, InChI=1/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H, 202-940-9
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles COC=O)Ccccccc6
Heavy Atom Count 11.0
Classyfire Class Benzene and substituted derivatives
Description Methyl phenylacetate is an organic compound that is the ester formed from methanol and phenylacetic acid. It is a clear colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents. Methyl phenylacetate is found in many foods, some of which are cocoa and cocoa products, corn, coffee and coffee products, and pepper (C. frutescens).
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 126.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name methyl 2-phenylacetate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 1.8
Superclass Benzenoids
Gsk 4 400 Rule True
Molecular Formula C9H10O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key CRZQGDNQQAALAY-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.2222222222222222
Logs -2.238
Rotatable Bond Count 3.0
Logd 1.898
Synonyms FEMA 2733, Mephaneine, Methyl &alpha, -toluate, Methyl alpha-toluate, Methyl ester of phenylacetic acid, Methyl phenylacetate, Methyl phenylacetic acid, Methyl ester OF phenylacetic acid, Methyl 2-phenylacetic acid, benzeneacetic acid methyl ester, methyl phenyl acetate, methyl phenylacetate, methylphenylacetate
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Methyl phenylacetate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 150.068
Formal Charge 0.0
Monoisotopic Mass 150.068
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 150.17
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.1296337636363636
Inchi InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Smiles COC(=O)CC1=CC=CC=C1
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzene and substituted derivatives

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