3,4-Dimethylbenzyl alcohol

HCID 23407CAS 6966-10-5

기본 정보

표준 SMILES: Cc1ccc(CO)cc1C
InChIKey: OKGZCXPDJKKZAP-UHFFFAOYSA-N
분자식: C9H12O
평균 분자량: 136.19 g/mol
단동위원소 질량: 136.088815

개요

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.

이름 및 식별자

우선 이름: 3,4-Dimethylbenzyl alcohol
IUPAC: (3,4-dimethylphenyl)methanol
영어명: (3,4-Dimethylphenyl)methanol
분자식: C9H12O
분자량: 136.19

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 101

물리화학적 성질

녹는점: 62 · 62-65 °C (lit.)
끓는 점: 218 · 218-221 °C (lit.)
밀도: 0.9612 · 0.9612 (rough estimate)
굴절률: 1.527 · 1.5270 (estimate)
인화점: 218 · 218-221°C
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 가루
산도 계수 (pKa): 14 · 14+-.0.10(Predicted)
색상: 하얀색
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)
NIST: 3 · 3,4-Dimethylbenzyl alcohol(6966-10-5)

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 4건

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.