Methyl o-toluate

HCID 33094CAS 25567-11-7

基本情報

標準SMILES: COC(=O)c1ccccc1C
InChIKey: WVWZECQNFWFVFW-UHFFFAOYSA-N
分子式: C9H10O2
平均分子量: 150.17 g/mol
単同位体質量: 150.06807956

名称と識別子

優先名称: Methyl o-toluate
IUPAC: methyl 2-methylbenzoate
英語名: methyl 2-methylbenzoate
分子式: C9H10O2
分子量: 150.18

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.8
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 142

実験および物理化学的性質

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]

物理化学的性質

EPAの化学物質情報: Methyl toluate (25567-11-7)

安全と法規制

GHS分類

GHS Classification · 5 件

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.