CAS 57081-00-2

1 2D Structure

CAS 57081-00-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-hydroxy-2-methylbenzoate

2.1.2 InChI

InChI=1S/C10H12O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h4-6,11H,3H2,1-2H3

2.1.3 InChI Key

KPFPCGFKQNSWSQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=C(C=C(C=C1)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 57081-00-2

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

3. Ethyl 4-hydroxy-2-methyl-benzoate

4. Schembl1656743

5. Ethyl4-hydroxy-2-methylbenzoate

6. Dtxsid60538117

7. 3-methyl-4-(ethoxycarbonyl)phenol

8. Bcp24577

9. Mfcd12025348

10. Zinc44606178

11. Akos022640500

12. Bs-50875

13. 4-hydroxy-2-methyl-benzoic Acid Ethyl Ester

14. Cs-0189049

15. E85355

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₃
Molecular Weight	180.20 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	180.078644241 g/mol
Monoisotopic Mass	180.078644241 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	179
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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