2,4-ジメチルベンジルアルコール

2,4-Dimethylbenzyl alcohol

HCID 27809CAS 16308-92-2

基本情報

標準SMILES: Cc1ccc(CO)c(C)c1
InChIKey: QUIMJTKRVOBTQN-UHFFFAOYSA-N
分子式: C9H12O
平均分子量: 136.19 g/mol
単同位体質量: 136.088815

概要

2,4-dimethylbenzyl alcohol is a methylbenzyl alcohol that is benzyl alcohol substituted by methyl groups at positions 2 and 4. It has a role as a xenobiotic metabolite and a rat metabolite. It is a methylbenzyl alcohol and an aromatic primary alcohol.

名称と識別子

優先名称: 2,4-Dimethylbenzyl alcohol
IUPAC: (2,4-dimethylphenyl)methanol
現地名: 2,4-ジメチルベンジルアルコール
英語名: 2,4-Dimethylbenzyl alcohol
分子式: C9H12O
分子量: 136.19

名称と別名

16308-92-22,4-DIMETHYLBENZYL ALCOHOLBenzenemethanol, 2,4-dimethyl-EINECS 240-393-8AI3-21159DTXSID90167510RefChem:443777DTXCID4090001240-393-8(2,4-Dimethylphenyl)methanol2,4-Dimethylbenzenemethanol(2,4-Dimethyl-phenyl)-methanol

名称をさらに表示

2,4-ジメチルベンゼンメタノール2,4-ジメチルベンジルアルコール2,4-ジメチルベンジルアルコ-ル(2,4-ジメチルフェニル)メタノールRARECHEM AL BD 00482,4-DIMETHYLPHENYL METHANOL2,4-DimethylbenzylAlcohol>Benzyl alcohol, 2,4-dimethyl-2,4-Dimethylbenzyl alcohol,90%

MFCD00004624Benzyl alcohol, 2,4-dimethyl-2,4 -dimethylbenzyl alcoholAKOS000249316CS-0128392EN300-140495SCHEMBL95786SCHEMBL95787

データベース識別子

CAS: 16308-92-2
PubChem CID: 27809
DTXSID: DTXSID90167510
ChEBI: CHEBI:231516
EC Number: 240-393-8
Nikkaji: J101.201K

物性

構造計算による物性

XLogP: 1.8
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 101

物理化学的性質

融点: 22 °C · 22°C
沸点: 120 °C13 · 120 °C13 mm Hg(lit.)
比重(密度): 1.031 · 1.0310
屈折率: 20 · n20/D 1.534(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: 融解後の液体
酸解離定数(Pka): 14.5 · 14.50±0.10(Predicted)
色: 無色透明～微黄色透明
BRN: 1859679 · 1859679
LogP: 2.049 · 2.049 (est)
CAS データベース: 16308 · 16308-92-2(CAS DataBase Reference)

化学的性質

化学的特性clear colorless to slightly yellow

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzenemethanol, 2,4-dimethyl-

Benzenemethanol, 2,4-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29062990
safety_code: 24/25

化学と産業

応用分野

用途有機合成原料。

使用2,4-Dimethylbenzyl alcohol is an aryl alcohol that can be used in the preparation of aldehydes, ketones and esters by oxidation reactions. It is also used in the preparation of thermoplastic polymers.