Benzoic acid, 2-hydroxy-4-methyl-, methyl ester

HCID 78400

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Basic information

CAS: 4670-56-8
Standard SMILES: COC(=O)c1ccc(C)cc1O
InChIKey: UITFCFWKYAOJEJ-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Overview

structure in first source

Names & identifiers

Preferred name: Benzoic acid, 2-hydroxy-4-methyl-, methyl ester
IUPAC: methyl 2-hydroxy-4-methylbenzoate
English name: Methyl 4-methylsalicylate
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

Methyl 4-methylsalicylate4670-56-8Benzoic acid, 2-hydroxy-4-methyl-, methyl esterCTH814P02QDTXSID40863434RefChem:816547DTXCID10812055225-117-6Methyl 2-hydroxy-4-methylbenzoate4-Methylsalicylic Acid Methyl EsterMFCD00020130methyl 2-hydroxy-4-methyl-benzoate

Show more names

Methyl-4-MethylMETHYL M-CRESOTATETIMTEC-BB SBB008512RARECHEM AL BF 0822METHYL M-CRESOTINATEMethyl 4-methylsalicmethyl methyl salicylateMethy-4-Methyl Salicylate

63027-59-8EINECS 225-117-6AI3-24211SY0046232-hydroxy-4-methyl-benzoic acid methyl esterH10754methyl-4-methylsalicylateZ16128570

Database identifiers

CAS: 4670-56-8、63027-59-8
PubChem CID: 78400
DTXSID: DTXSID40863434
UNII: CTH814P02Q
EC Number: 225-117-6、263-802-1
Nikkaji: J297.882B

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 27 · 27-28℃
Boiling point: 242 °C · 242 °C
Density: 1.147 · 1.147
refractive index: 1.537 · 1.5370
Flash point: 28 °C · 28 °C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: Low Melting Solid
pka: 9.87 · 9.87±0.10(Predicted)
color: Pale brown to pale yellow
FreezingPoint: 24 to · 24.0 to 28.0 ℃
Cosmetics Ingredients Functions: PERFUMING
InChI: InChI=1S/C9H10O3/c1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5,10H,1-2H3
InChIKey: UITFCFWKYAOJEJ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C)C=C1O
LogP: 3 · 3.000 (est)
CAS DataBase Reference: 4670 · 4670-56-8(CAS DataBase Reference)
FDA UNII: 814 P02Q · CTH814P02Q
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2918230000 · 2918230000
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.