Standard Compound Records

Database Entry: cq_00393

2D-Structure

3D-Structure

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Basic Information

Name:Phenyl acetate;Acetylphenol;Acetic acid,phenyl ester
Synonyms:Phenyl acetate;Acetylphenol;Acetic acid,phenyl ester;122-79-2;4-06-00-00613 (Beilstein Handbook Reference);AI3-01972;Acetic acid, phenyl ester;Acetyl phenol;BRN 0636458;EINECS 204-575-0;Fenylester kyseliny octove [Czech];HSDB 2667;NSC 27795;PHENYL ACETATE;Phenol acetate;Phenylacetate;o-Acetylphenol;acetic acid phenyl ester;phenyl ethanoate;phenyl acetate;HMDB01326;;Phenylacetic acid
Molecular Weight:136.14792
Formula:C8H8O2
CAS:122-79-2
Isomeric SMILES:CC(=O)OC1=CC=CC=C1
Canonical SMILES:CC(=O)OC1=CC=CC=C1
InChI:InChI=1/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
Experimental Water Solubility:
Predicted Water Solubility:4.64 mg/mL [MEYLAN,WM et al. (1996)]; 2.2 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.41 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.59 [Predicted by ALOGPS]; 1.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00548
PubChem SID:173264
PubChem CID:31229
ChemIDplus:000122792
CHEBI:8082
HMDB:|HMDB01326|
PDB Component ID:
MetaCyc ID:|A-PHENYL-ACETATE|
UM-BBD ID:
BMRB ID:|phenyl_acetate|

NMR related

MMCD Experimental_NMR: expnmr_00506 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1181216,6,7,81120.3N_AN_A21.09
2C311712,13,122125.5N_AN_A125.89
3C312811,14,233129.0N_AN_A129.69
4C313811,15,343129.0N_AN_A129.69
5C314912,17,455121.5N_AN_A121.74
6C315913,17,565121.5N_AN_A121.74
7C4171114,15,1088151.5N_AN_A150.79
8C4161018,9,1077169.0N_AN_A169.46
9O951699N_AN_AN_AN_A
10O10617,161010N_AN_AN_AN_A
11H6418N_AN_A2.31N_AN_AN_A
12H7418N_AN_A2.31N_AN_AN_A
13H8418N_AN_A2.31N_AN_AN_A
14H1111N_AN_A7.24N_AN_AN_A
15H2212N_AN_A7.44N_AN_AN_A
16H3213N_AN_A7.44N_AN_AN_A
17H4314N_AN_A7.07N_AN_AN_A
18H5315N_AN_A7.07N_AN_AN_A

Mass Spectra related

C12N14 Mass data:136.052429501
C13N14 Mass data:144.079268203
C12N15 Mass data:136.052429501
C13N15 Mass data:144.079268203

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 1 E2
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: