3,4-ジメチルベンゼンメタノール

3,4-Dimethylbenzyl alcohol

HCID 23407CAS 6966-10-5

基本情報

標準SMILES: Cc1ccc(CO)cc1C
InChIKey: OKGZCXPDJKKZAP-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

3,4-dimethylbenzyl alcohol is a methylbenzyl alcohol that is benzyl alcohol substituted by methyl groups at positions 3 and 4. It has a role as a plant metabolite. It is a methylbenzyl alcohol and an aromatic primary alcohol.

名称と識別子

優先名称: 3,4-Dimethylbenzyl alcohol
IUPAC: (3,4-dimethylphenyl)methanol
現地名: 3,4-ジメチルベンゼンメタノール
英語名: (3,4-Dimethylphenyl)methanol
分子式: C9H12O
分子量: 136.19

名称と別名

3,4-DIMETHYLBENZYL ALCOHOL(3,4-Dimethylphenyl)methanol6966-10-5Benzenemethanol, 3,4-dimethyl-DTXSID60219954AI3-21300EINECS 230-175-0NSC 18728RefChem:91213DTXCID10142445230-175-0InChI=1/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H

名称をさらに表示

3,4-ジメチルベンジルアルコール3,4-ジメチルベンゼンメタノール3，4‐ジメチルベンジルアルコ-ル(3,4-ジメチルフェニル)メタノールRARECHEM AL BD 0253(3,4-Dimethylphenyl)4-(Hydroxymethyl)-o-xylene3,4-Dimethylbenzyl Alkohol3,4-DIMETHYLBENZYL ALCHOHOL(3,4-dimethylphenyl)methano3,4-dimethyl-Benzenemethanol3,4-Dimethylbenzyl alcohol,99%

OKGZCXPDJKKZAP-UHFFFAOYSA-NMFCD00004647W26FBZ2PXH3,4 dimethylbenzyl alcohol3,4-Dimethylbenzenemethanol3,4-Dimethylbenzyl alcohol, 99%NSC-18728AC-7308

データベース識別子

CAS: 6966-10-5
PubChem CID: 23407
DTXSID: DTXSID60219954
ChEBI: CHEBI:231517
UNII: W26FBZ2PXH
EC Number: 230-175-0
Nikkaji: J150.028G

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: 62 · 62-65 °C (lit.)
沸点: 218 · 218-221 °C (lit.)
比重(密度): 0.9612 · 0.9612 (rough estimate)
屈折率: 1.527 · 1.5270 (estimate)
闪点: 218 · 218-221°C
貯蔵温度: Sealed in dry,Room Temperature
外見: powder
酸解離定数(Pka): 14 · 14+-.0.10(Predicted)
色: White
Henry's Law Constant: 1.3 · 1.3×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: 1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3
InChIKey: OKGZCXPDJKKZAP-UHFFFAOYSA-N
SMILES: Cc1ccc(CO)cc1C
LogP: 2.049 · 2.049 (est)
CAS データベース: 6966 · 6966-10-5(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,4-Dimethylbenzyl alcohol(6966-10-5)

化学的性質

化学的特性white to light yellow crystal powde

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.