Cas no 58657-19-5 (Benzoic acid, 2-acetyl-3-methyl-)
58657-19-5 structure
Product Name:Benzoic acid, 2-acetyl-3-methyl-
CAS No:58657-19-5
MF:C10H10O3
MW:178.184603214264
CID:341333
PubChem ID:23423450
Update Time:2025-04-19
Benzoic acid, 2-acetyl-3-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-acetyl-3-methyl-
- 2-acetyl-3-methylbenzoic acid
- DTXSID50633903
- 58657-19-5
- SCHEMBL7280223
-
- Inchi： 1S/C10H10O3/c1-6-4-3-5-8(10(12)13)9(6)7(2)11/h3-5H,1-2H3,(H,12,13)
- InChI Key： BAVYNZDMPWIUGG-UHFFFAOYSA-N
- SMILES： O=C(C)C1C(C(=O)O)=CC=CC=1C
Computed Properties
- Exact Mass: 178.063
- Monoisotopic Mass: 178.062994177g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 222
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.3
- Topological Polar Surface Area: 54.4?2
Experimental Properties
- PSA: 54.37
Benzoic acid, 2-acetyl-3-methyl- Related Literature
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
-
Jason Wan Lab Chip, 2020,20, 4528-4538
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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