Cas no 94231-43-3 (Butanoic acid,2-methyl-, (4-methylphenyl)methyl ester)
94231-43-3 structure
Product Name:Butanoic acid,2-methyl-, (4-methylphenyl)methyl ester
CAS No:94231-43-3
MF:C13H18O2
MW:206.280824184418
CID:804361
PubChem ID:3024052
Update Time:2025-04-19
Butanoic acid,2-methyl-, (4-methylphenyl)methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid,2-methyl-, (4-methylphenyl)methyl ester
- (4-methylphenyl)methyl 2-methylbutanoate
- 4-methylbenzyl 2-methylbutyrate
- SCHEMBL12116549
- EINECS 303-860-8
- Butanoic acid, 2-methyl-, (4-methylphenyl)methyl ester
- 94231-43-3
- DTXSID40869214
- NS00066269
-
- Inchi： 1S/C13H18O2/c1-4-11(3)13(14)15-9-12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3
- InChI Key： OUFFFGFYTMZJHK-UHFFFAOYSA-N
- SMILES： O(CC1C=CC(C)=CC=1)C(C(C)CC)=O
Computed Properties
- Exact Mass: 206.130679813g/mol
- Monoisotopic Mass: 206.130679813g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 193
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.4
- Topological Polar Surface Area: 26.3?2
Butanoic acid,2-methyl-, (4-methylphenyl)methyl ester Related Literature
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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