Cas no 141045-47-8 (Benzeneacetic acid, -alpha--ethyl--alpha-,4-dimethyl-, (S)- (9CI))
141045-47-8 structure
Product Name:Benzeneacetic acid, -alpha--ethyl--alpha-,4-dimethyl-, (S)- (9CI)
CAS No:141045-47-8
MF:C12H16O2
MW:192.254243850708
CID:903290
Update Time:2023-11-19
Benzeneacetic acid, -alpha--ethyl--alpha-,4-dimethyl-, (S)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Benzeneacetic acid, -alpha--ethyl--alpha-,4-dimethyl-, (S)- (9CI)
- 2-methyl-2-p-tolyl-butyric acid
- CID 83830137
- Benzeneacetic acid, α-ethyl-α,4-dimethyl-, (S)- (9CI)
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- Inchi： 1S/C12H16O2/c1-4-12(3,11(13)14)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3,(H,13,14)
- InChI Key： OBELJYZTDKTPTP-UHFFFAOYSA-N
- SMILES： OC(C(C)(C1C=CC(C)=CC=1)CC)=O
Computed Properties
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 204
- Topological Polar Surface Area: 37.3
Experimental Properties
- Density: 1.047±0.06 g/cm3(Predicted)
- Boiling Point: 306.4±11.0 °C(Predicted)
- pka: 4.49±0.10(Predicted)
Benzeneacetic acid, -alpha--ethyl--alpha-,4-dimethyl-, (S)- (9CI) Related Literature
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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