Cas no 5118-31-0 (4-Methylbenzoate)
4-Methylbenzoate structure
Product Name:4-Methylbenzoate
4-Methylbenzoate Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-methyl-, ion(1-)
- 4-TOLUENECARBOXYLATE
- DTXSID00199201
- CHEBI:28856
- LPNBBFKOUUSUDB-UHFFFAOYSA-M
- 5118-31-0
- BDBM36135
- Q27103928
- p-Toluate
- 4-tolylic acid
- 4-Methylbenzoate
-
- Inchi： 1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1
- InChI Key： LPNBBFKOUUSUDB-UHFFFAOYSA-M
- SMILES： [O-]C(C1C=CC(C)=CC=1)=O
Computed Properties
- Exact Mass: 135.044604462g/mol
- Monoisotopic Mass: 135.044604462g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 0
- Complexity: 118
- 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: 2.9
- Topological Polar Surface Area: 40.1?2
4-Methylbenzoate Related Literature
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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