Cas no 87849-22-7 (Benzoic acid, 3-(4-methylbenzoyl)-, methyl ester)
87849-22-7 structure
Product Name:Benzoic acid, 3-(4-methylbenzoyl)-, methyl ester
CAS No:87849-22-7
MF:C16H14O3
MW:254.280564785004
CID:651500
PubChem ID:13560333
Update Time:2025-04-19
Benzoic acid, 3-(4-methylbenzoyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-(4-methylbenzoyl)-, methyl ester
- methyl 3-(4-methylbenzoyl)benzoate
- 87849-22-7
- SCHEMBL10506033
- DTXSID60543862
-
- Inchi： 1S/C16H14O3/c1-11-6-8-12(9-7-11)15(17)13-4-3-5-14(10-13)16(18)19-2/h3-10H,1-2H3
- InChI Key： MRALJVAXZMPUKP-UHFFFAOYSA-N
- SMILES： O=C(C1C=CC=C(C(=O)OC)C=1)C1C=CC(C)=CC=1
Computed Properties
- Exact Mass: 254.094294304g/mol
- Monoisotopic Mass: 254.094294304g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 19
- Rotatable Bond Count: 4
- Complexity: 329
- 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: 4
- Topological Polar Surface Area: 43.4?2
Benzoic acid, 3-(4-methylbenzoyl)-, methyl ester Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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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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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
87849-22-7 (Benzoic acid, 3-(4-methylbenzoyl)-, methyl ester) Related Products
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