Cas no 143225-23-4 (Butanedioic acid,methyl-, 4-(phenylmethyl) ester, (2R)- (9CI))
143225-23-4 structure
Product Name:Butanedioic acid,methyl-, 4-(phenylmethyl) ester, (2R)- (9CI)
CAS No:143225-23-4
MF:C12H14O4
MW:222.237164020538
CID:108238
PubChem ID:22874423
Update Time:2025-04-18
Butanedioic acid,methyl-, 4-(phenylmethyl) ester, (2R)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Butanedioic acid,methyl-, 4-(phenylmethyl) ester, (2R)- (9CI)
- (2R)-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
- SCHEMBL4900863
- 143225-23-4
- Butanedioic acid, methyl-, 4-(phenylmethyl) ester, (2R)- (9CI)
-
- Inchi： 1S/C12H14O4/c1-9(12(14)15)7-11(13)16-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)/t9-/m1/s1
- InChI Key： VCTNZSZUTRPODK-SECBINFHSA-N
- SMILES： O(CC1C=CC=CC=1)C(C[C@H](C(=O)O)C)=O
Computed Properties
- Exact Mass: 221.08139
- Monoisotopic Mass: 222.089
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 19
- Rotatable Bond Count: 2
- Complexity: 294
- 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
- Surface Charge: 0
- Tautomer Count: 3
- XLogP3: nothing
- Topological Polar Surface Area: 63.6A^2
Experimental Properties
- PSA: 66.43
Butanedioic acid,methyl-, 4-(phenylmethyl) ester, (2R)- (9CI) Related Literature
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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