Cas no 57816-01-0 (Benzenebutanoic acid, 3-methoxy-, ethyl ester)
57816-01-0 structure
Product Name:Benzenebutanoic acid, 3-methoxy-, ethyl ester
CAS No:57816-01-0
MF:C13H18O3
MW:222.280224323273
CID:1606768
PubChem ID:15322109
Update Time:2025-04-21
Benzenebutanoic acid, 3-methoxy-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenebutanoic acid, 3-methoxy-, ethyl ester
- ethyl 4-(3-methoxyphenyl)butanoate
- 3-Methoxybenzenebutanoic acid ethyl ester
- IATHCCCOQRSJBZ-UHFFFAOYSA-N
- SCHEMBL1856638
- DB-165950
- 4(3-methoxyphenyl)butyric acid ethyl ester
- 57816-01-0
-
- Inchi： 1S/C13H18O3/c1-3-16-13(14)9-5-7-11-6-4-8-12(10-11)15-2/h4,6,8,10H,3,5,7,9H2,1-2H3
- InChI Key： IATHCCCOQRSJBZ-UHFFFAOYSA-N
- SMILES： O(CC)C(CCCC1C=CC=C(C=1)OC)=O
Computed Properties
- Exact Mass: 222.12564
- Monoisotopic Mass: 222.125594432g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 7
- Complexity: 203
- 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: 2.7
- Topological Polar Surface Area: 35.5?2
Experimental Properties
- PSA: 35.53
Benzenebutanoic acid, 3-methoxy-, ethyl ester Related Literature
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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