Cas no 50454-10-9 (Benzoic acid, 2-(1,3-dioxo-3-phenylpropyl)-, methyl ester)
50454-10-9 structure
Product Name:Benzoic acid, 2-(1,3-dioxo-3-phenylpropyl)-, methyl ester
CAS No:50454-10-9
MF:C17H14O4
MW:282.290665149689
CID:364861
PubChem ID:20503927
Update Time:2025-04-19
Benzoic acid, 2-(1,3-dioxo-3-phenylpropyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-(1,3-dioxo-3-phenylpropyl)-, methyl ester
- methyl 2-(3-oxo-3-phenylpropanoyl)benzoate
- SCHEMBL9329926
- DTXSID20608204
- 50454-10-9
-
- Inchi： 1S/C17H14O4/c1-21-17(20)14-10-6-5-9-13(14)16(19)11-15(18)12-7-3-2-4-8-12/h2-10H,11H2,1H3
- InChI Key： PASDWEZIOCBFIU-UHFFFAOYSA-N
- SMILES： O=C(CC(C1C=CC=CC=1)=O)C1C=CC=CC=1C(=O)OC
Computed Properties
- Exact Mass: 282.08922
- Monoisotopic Mass: 282.08920892g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 21
- Rotatable Bond Count: 6
- Complexity: 396
- 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: 3
- Topological Polar Surface Area: 60.4?2
Experimental Properties
- PSA: 60.44
Benzoic acid, 2-(1,3-dioxo-3-phenylpropyl)-, methyl ester Related Literature
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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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
-
Jason Wan Lab Chip, 2020,20, 4528-4538
-
Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
-
Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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