CAS 57556-31-7

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 57556-31-7, Benzoic acid, 4-hydroxy-2-methyl-, methyl ester, 4-hydroxy-2-methyl-benzoic acid methyl ester, Methyl 2-methyl-4-hydroxybenzoate, Mfcd09752667, Schembl131661

Molecular Formula

C₉H₁₀O₃

Molecular Weight

166.17 g/mol

InChI Key

FINKSGWSBJRISB-UHFFFAOYSA-N

methyl 4-hydroxy-2-methylbenzoate is a natural product found in Talaromyces pinophilus and Liriodendron tulipifera with data available.

1 2D Structure

CAS 57556-31-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-hydroxy-2-methylbenzoate

2.1.2 InChI

InChI=1S/C9H10O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5,10H,1-2H3

2.1.3 InChI Key

FINKSGWSBJRISB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)O)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 57556-31-7

2. Benzoic Acid, 4-hydroxy-2-methyl-, Methyl Ester

3. 4-hydroxy-2-methyl-benzoic Acid Methyl Ester

4. Methyl 2-methyl-4-hydroxybenzoate

5. Mfcd09752667

6. Schembl131661

7. Methyl4-hydroxy-2-methylbenzoate

8. Dtxsid70493405

9. Amy41964

10. Bcp24536

11. Zinc39212859

12. Methyl-4-hydroxybenzoesauremethylester

13. Akos006327533

14. Da-18181

15. Ds-13859

16. Sy108877

17. 4-hydroxy-2-methylbenzoic Acid Methyl Ester

18. 2-methyl-4-hydroxybenzoic Acid Methyl Ester

19. Cs-0038132

20. Ft-0725801

21. 4-hydroxy-2-methyl Benzoic Acid Methyl Ester

22. W11074

23. Cis,cis-1,3,5-cyclohexanetrioldihydrate

24. Ae-562/43459973

25. Z1527458985

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀O₃
Molecular Weight	166.17 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	166.062994177 g/mol
Monoisotopic Mass	166.062994177 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	167
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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