Methyl o-toluate

HCID 33094

Notes Reactions

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Basic information

CAS: 25567-11-7
Standard SMILES: COC(=O)c1ccccc1C
InChIKey: WVWZECQNFWFVFW-UHFFFAOYSA-N
Molecular formula: C9H10O2
Average molar mass: 150.17 g/mol
Monoisotopic mass: 150.06807956

Names & identifiers

Preferred name: Methyl o-toluate
IUPAC: methyl 2-methylbenzoate
English name: methyl 2-methylbenzoate
Molecular formula: C9H10O2
Molecular weight: 150.18

Names & synonyms

Methyl o-toluateMethyl 2-methylbenzoate89-71-4o-Toluic acid, methyl esterMethyl orthotoluateMethyl o-methylbenzoateMethyl toluateBenzoic acid, 2-methyl-, methyl ester2-Methylbenzoic Acid Methyl EsterMETHYL 2-TOLUATEDTXSID6048208MC8KDB9FUW

Show more names

DTXCID80281832-TOLUIC ACID METHYL ESTERNSC 9402NSC-9402Benzoic acid, methyl-, methyl esterEINECS 201-932-225567-11-7AI3-02357

Database identifiers

CAS: 25567-11-7、89-71-4
PubChem CID: 33094
DTXSID: DTXSID6048208
ChEMBL: CHEMBL3184142
UNII: MC8KDB9FUW
EC Number: 201-932-2
Nikkaji: J45.108H

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 142

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesSchoenflies notation

FragrancesFragrance Ingredient (Benzoic acid, 2-methyl-, methyl ester) -> IFRA transparency List

LogP2.75

Vapor Pressure0.16 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

EPA Substance Registry System: Methyl toluate (25567-11-7)
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 56.9% (78 of 137) of all reports.

Warning

H315 (43.1%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 137 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.