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CHEMISTRY

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Chemistry

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Also known as: 1247119-83-0, Benzeneacetic acid, 4-ethyl-alpha,alpha-dimethyl-, Mfcd13180614, 2-(4-ethylphenyl)-2-methylpropionic acid, 4-ethyl-alpha,alpha-dimethylbenzeneacetic acid, Schembl127737

Molecular Formula

C₁₂H₁₆O₂

Molecular Weight

192.25 g/mol

InChI Key

ZTABWPDSXBXQMV-UHFFFAOYSA-N

CAS 1247119-83-0

1 2D Structure

CAS 1247119-83-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-ethylphenyl)-2-methylpropanoic acid

2.1.2 InChI

InChI=1S/C12H16O2/c1-4-9-5-7-10(8-6-9)12(2,3)11(13)14/h5-8H,4H2,1-3H3,(H,13,14)

2.1.3 InChI Key

ZTABWPDSXBXQMV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=CC=C(C=C1)C(C)(C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1247119-83-0

2. Benzeneacetic Acid, 4-ethyl-alpha,alpha-dimethyl-

3. Mfcd13180614

4. 2-(4-ethylphenyl)-2-methylpropionic Acid

5. 4-ethyl-alpha,alpha-dimethylbenzeneacetic Acid

6. Schembl127737

7. Ztabwpdsxbxqmv-uhfffaoysa-n

8. Amy39789

9. Bcp19020

10. Cs-b0282

11. Akos011833120

12. Sb13179

13. 2-(4-ethylphenyl)-2-methylpropanoicacid

14. Cs-13287

15. Sy045654

16. 4-ethyl-

17. A,

18. A-dimethyl-benzeneacetic Acid

19. Db-364067

20. En300-101345

21. A935511

22. Z992734918

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆O₂
Molecular Weight	192.25 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	37.3
Heavy Atom Count	14
Formal Charge	0
Complexity	200
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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