Cas no 54441-64-4 (3-Oxo-3-phenylpropanoic acid butyl ester)
54441-64-4 structure
Product Name:3-Oxo-3-phenylpropanoic acid butyl ester
CAS No:54441-64-4
MF:C13H16O3
MW:220.264344215393
CID:354589
Update Time:2023-08-03
3-Oxo-3-phenylpropanoic acid butyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenepropanoic acid, b-oxo-, butyl ester
- butyl benzoylacetate
- n-butyl benzoylacetate
- 3-Oxo-3-phenylpropanoic acid butyl ester
-
- Inchi： 1S/C13H16O3/c1-2-3-9-16-13(15)10-12(14)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
- InChI Key： HOELPKLZHACYPW-UHFFFAOYSA-N
- SMILES： O(C(CC(C1C=CC=CC=1)=O)=O)CCCC
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 7
- Complexity: 229
- XLogP3: 2.8
- Topological Polar Surface Area: 43.4
3-Oxo-3-phenylpropanoic acid butyl ester Related Literature
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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
-
R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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