3,4-Dimethoxyphenethyl alcohol

HCID 81911CAS 7417-21-2

기본 정보

표준 SMILES: COc1ccc(CCO)cc1OC
InChIKey: SRQAJMUHZROVHW-UHFFFAOYSA-N
분자식: C10H14O3
평균 분자량: 182.22 g/mol
단동위원소 질량: 182.09429431

이름 및 식별자

우선 이름: 3,4-Dimethoxyphenethyl alcohol
IUPAC: 2-(3,4-dimethoxyphenyl)ethanol
영어명: 2-(3,4-Dimethoxyphenyl)ethanol
분자식: C10H14O3
분자량: 182.22

이름 및 동의어

2-(3,4-Dimethoxyphenyl)ethanol3,4-Dimethoxyphenethyl alcohol7417-21-23,4-DimethoxyphenethanolBenzeneethanol, 3,4-dimethoxy-Phenethyl alcohol, 3,4-dimethoxy-1-(2-Hydroxyethyl)-3,4-dimethoxybenzeneAI3-39210EINECS 231-032-5NSC 1792023,4-Dimethoxy-.beta.-phenethyl alcoholDTXSID80225138

이름 더 보기

AKOS 222-313,4-DimethoxyphenetHomoveratryl alcohol2-(3,4-DimethoxyphenDopamine Impurity 51Dopamine Impurity 503,4-dimethoxybenzenethanol3,4-dimethoxybenzeneethanol

Ethanol, 2-(3,4-dimethoxyphenyl)NSC 101852RefChem:91183DTXCID801476293,4-Dimethoxy-beta-phenethyl alcohol231-032-5SRQAJMUHZROVHW-UHFFFAOYSA-N2-(3,4-Dimethoxyphenyl)Ethan-1-Ol

데이터베이스 식별자

CAS: 7417-21-2
PubChem CID: 81911
DTXSID: DTXSID80225138
EC Number: 231-032-5
Nikkaji: J45.948H

물성

구조 계산 물성

XLogP: 1
극성 표면적: 38.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 138

물리화학적 성질

녹는점: 46 · 46-49 °C(lit.)
끓는 점: 172 · 172-174 °C17 mm Hg(lit.)
밀도: 1.0966 · 1.0966 (rough estimate)
굴절률: 1.488 · 1.4880 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 14.8 · 14.80±0.10(Predicted)
색상: 연노랑
BRN: 909742 · 909742
InChI: InChI=1S/C10H14O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7,11H,5-6H2,1-2H3
InChIKey: SRQAJMUHZROVHW-UHFFFAOYSA-N
SMILES: C1(CCO)=CC=C(OC)C(OC)=C1
NIST: 3 · 3,4-Dimethoxyphenethyl alcohol(7417-21-2)

화학적 성질

light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 90.5% (38 of 42) of all reports.

Not Classified

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 13-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17683

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
HS 번호: 29094990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-(3,4-Dimethoxyphenyl)ethanol (Homoveratryl alcohol) was used as a model compound in the delignification mechanism studies of Mn(III)-substituted polyoxometalates (MSP).