Cas no 174666-19-4 (Benzoic acid, 4-(3-oxobutyl)-, ethyl ester (9CI))
174666-19-4 structure
Product Name:Benzoic acid, 4-(3-oxobutyl)-, ethyl ester (9CI)
CAS No:174666-19-4
MF:C13H16O3
MW:220.264344215393
CID:906177
PubChem ID:10943998
Update Time:2025-04-19
Benzoic acid, 4-(3-oxobutyl)-, ethyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(3-oxobutyl)-, ethyl ester (9CI)
- ethyl 4-(3-oxobutyl)benzoate
- DA-09255
- SCHEMBL7482018
- Ethyl 4-(3-oxobut-1-yl )benzoate
- 174666-19-4
- Ethyl 4-(3-oxobut-1-yl)benzoate
- GYHQHPIRJZUHHD-UHFFFAOYSA-N
-
- Inchi： 1S/C13H16O3/c1-3-16-13(15)12-8-6-11(7-9-12)5-4-10(2)14/h6-9H,3-5H2,1-2H3
- InChI Key： GYHQHPIRJZUHHD-UHFFFAOYSA-N
- SMILES： O(CC)C(C1C=CC(=CC=1)CCC(C)=O)=O
Computed Properties
- Exact Mass: 220.10998
- Monoisotopic Mass: 220.109944368g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 6
- Complexity: 240
- 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: 2.1
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Benzoic acid, 4-(3-oxobutyl)-, ethyl ester (9CI) Related Literature
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
-
Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
174666-19-4 (Benzoic acid, 4-(3-oxobutyl)-, ethyl ester (9CI)) Related Products
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