Phenyl acetate
PubChem CID: 31229
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| Compound Synonyms | PHENYL ACETATE, 122-79-2, Acetic acid, phenyl ester, Phenol acetate, Acetylphenol, Acetic acid phenyl ester, Acetyl phenol, Acetoxybenzene, Acetic acid,phenyl ester, Fenylester kyseliny octove, Acetates, HSDB 2667, Fenylester kyseliny octove [Czech], EINECS 204-575-0, NSC 27795, BRN 0636458, CHEBI:8082, UNII-355G9R500Y, AI3-01972, MFCD00008699, NSC-27795, 355G9R500Y, Phenyl ester of acetic acid, DTXSID3051626, FEMA NO. 3958, EC 204-575-0, 4-06-00-00613 (Beilstein Handbook Reference), (Acetyloxy)benzene, Acetic Acid Phenyl Ester, Phenyl Acetate, Acetic acid-phenyl ester, PhOAc, phenoxy ethan-1-one, Acetic acid phenylester, Phenyl acetate, 99%, Phenyl acetate (Standard), bmse000481, bmse010117, WLN: 1VOR, PHENYL ACETATE [MI], SCHEMBL35500, PHENYL ACETATE [FHFI], PHENYL ACETATE [HSDB], CHEMBL289559, ACETIC ACID, PHENYLESTER, DTXCID4030178, FEMA 3958, Phenyl acetate, analytical standard, NSC27795, STK022563, AKOS002710242, HY-128733R, PS-5400, FP166555, NCI60_002262, DB-243011, HY-128733, A0043, CS-0102517, NS00002694, C00548, D88203, Q419645, InChI=1/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H, 204-575-0, QY9 |
|---|---|
| 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 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | CC=O)Occcccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Phenol esters |
| Description | Flavouring ingredient in baked goods and candies |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | phenyl acetate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.5 |
| Superclass | Benzenoids |
| Subclass | Phenol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IPBVNPXQWQGGJP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | Acetate,phenyl ester, Acetates, Acetic acid phenyl ester, Acetic acid, phenyl ester, Acetic acid,phenyl ester, Acetoxybenzene, Acetyl phenol, Acetylphenol, FEMA 3958, Fenylester kyseliny octove, Phenol acetate, Phenol acetic acid, Phenyl acetic acid, Phenyl ester of acetic acid, Phenyl ester OF acetic acid, phenol acetate |
| Substituent Name | Phenol ester, Acetate salt, Carboxylic acid ester, Monocarboxylic acid or derivatives, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | Phenyl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 136.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 136.15 |
| 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 |
| Inchi | InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 |
| Smiles | CC(=O)OC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenol esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699267