Cas no 171888-75-8 (Benzeneacetic acid, -alpha--hydroxy-4-(2-methylpropyl)-, (R)- (9CI))
171888-75-8 structure
Product Name:Benzeneacetic acid, -alpha--hydroxy-4-(2-methylpropyl)-, (R)- (9CI)
CAS No:171888-75-8
MF:C12H16O3
MW:208.253643989563
CID:111426
Update Time:2023-04-01
Benzeneacetic acid, -alpha--hydroxy-4-(2-methylpropyl)-, (R)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Benzeneacetic acid, a-hydroxy-4-(2-methylpropyl)-,(R)- (9CI)
- Benzeneacetic acid, -alpha--hydroxy-4-(2-methylpropyl)-, (R)- (9CI)
- Benzeneacetic acid, α-hydroxy-4-(2-methylpropyl)-, (R)- (9CI)
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- Inchi： 1S/C12H16O3/c1-8(2)7-9-3-5-10(6-4-9)11(13)12(14)15/h3-6,8,11,13H,7H2,1-2H3,(H,14,15)/t11-/m1/s1
- InChI Key： JXPAIKLCYWSQED-LLVKDONJSA-N
- SMILES： C1([C@@H](O)C(O)=O)=CC=C(CC(C)C)C=C1
Computed Properties
- Exact Mass: 208.11
- Monoisotopic Mass: 208.11
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 205
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.2
- Topological Polar Surface Area: 57.5A^2
Benzeneacetic acid, -alpha--hydroxy-4-(2-methylpropyl)-, (R)- (9CI) Related Literature
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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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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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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