2-メトキシ-5-メチル安息香酸メチル

Methyl 2-methoxy-5-methylbenzoate

HCID 10241396CAS 63113-79-1

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cc(C)ccc1OC
InChIKey: HRIFAUHCKFFZKB-UHFFFAOYSA-N
分子式: C10H12O3
平均分子量: 180.2 g/mol
単同位体質量: 180.07864424

名称と識別子

優先名称: Methyl 2-methoxy-5-methylbenzoate
IUPAC: methyl 2-methoxy-5-methylbenzoate
現地名: 2-メトキシ-5-メチル安息香酸メチル
英語名: METHYL 2-METHOXY-5-METHYLBENZOATE 97
分子式: C10H12O3
分子量: 180.2

名称と別名

Methyl 2-methoxy-5-methylbenzoate63113-79-1DTXSID30437143RefChem:354352DTXCID80387967624-964-2MFCD06411343Methyl 2-methoxy-5-methyl-benzoateSCHEMBL1505444AKOS005150440Methyl 2-methoxy-5-methylbenzoate, 97%SY076577

名称をさらに表示

2-メトキシ-5-メチル安息香酸メチルIlurodoline impurity 10METHYL 2-METHOXY-5-METHYLBENZOATE 97Benzoic acid, 2-methoxy-5-methyl-, methyl ester

CS-0013225Z982927612-Methoxy-5-methylbenzoic acid methyl esterA929799SCHEMBL1119432Methyl2-methoxy-5-methylbenzoateCL9710AS-46464

データベース識別子

CAS: 63113-79-1
PubChem CID: 10241396
DTXSID: DTXSID30437143
EC Number: 624-964-2
Nikkaji: J2.343.744I

物性

構造計算による物性

XLogP: 2.4
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 179

物理化学的性質

沸点: 124 · 124-131 °C22 mm Hg(lit.)
比重(密度): 1.1281 g/mL · 1.1281 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.5310(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Store at room temperature
InChI: 1S/C10H12O3/c1-7-4-5-9(12-2)8(6-7)10(11)13-3/h4-6H,1-3H3
InChIKey: HRIFAUHCKFFZKB-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(C)ccc1OC

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.