2,4-ジメチル安息香酸メチル

Methyl 2,4-dimethylbenzoate

HCID 32031CAS 23617-71-2

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1ccc(C)cc1C
InChIKey: QQCLNRPRQRDMCK-UHFFFAOYSA-N
分子式: C10H12O2
平均分子量: 164.2 g/mol
単同位体質量: 164.08372962

名称と識別子

優先名称: Methyl 2,4-dimethylbenzoate
IUPAC: methyl 2,4-dimethylbenzoate
現地名: 2,4-ジメチル安息香酸メチル
英語名: methyl 2,4-dimethylbenzoate
分子式: C10H12O2
分子量: 164.2

名称と別名

METHYL 2,4-DIMETHYLBENZOATE23617-71-2DTXSID20178290RefChem:812941DTXCID50100781818-131-4Benzoic acid, 2,4-dimethyl-, methyl esterMFCD062036542,4-dimethylbenzoic acid methyl esterSCHEMBL158111SCHEMBL4487007SCHEMBL16953306

名称をさらに表示

2,4-ジメチル安息香酸メチルメチル 2,4-ジメチルベンゾアート2,4-dimethyl-Benzoic acid methyl ester (6CI 7CI 8CI 9CI ACI)Benzoic acid, 2,4-dimethyl-, methyl ester (6CI, 7CI, 8CI, 9CI, ACI)

SCHEMBL16956514YAA61771STL444071AKOS002392965DS-71422,4-dimethyl-benzoic acid methyl ester2,4-(CH3)2-C6H3-COOCH3SY149082

データベース識別子

CAS: 23617-71-2
PubChem CID: 32031
DTXSID: DTXSID20178290
EC Number: 818-131-4
Nikkaji: J45.121E

物性

構造計算による物性

XLogP: 3.1
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: 12
形式電荷: 0
複雑度: 165

物理化学的性質

融点: -2 °C · -2°C
沸点: 232.5 °C · 232.5°C (estimate)
比重(密度): 1.0326 · 1.0326 (rough estimate)
屈折率: 1.5052 · 1.5052 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
InChI: 1S/C10H12O2/c1-7-4-5-9(8(2)6-7)10(11)12-3/h4-6H,1-3H3
InChIKey: QQCLNRPRQRDMCK-UHFFFAOYSA-N
SMILES: O=C(OC)C1=C(C)C=C(C)C=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.