3-(4-Methoxyphenyl)-1-propanol

HCID 79406CAS 5406-18-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc(CCCO)cc1
InChIKey: NIIDHUCLROLCBU-UHFFFAOYSA-N
분자식: C10H14O2
평균 분자량: 166.22 g/mol
단동위원소 질량: 166.09937969

개요

3-(4-methoxyphenyl)propan-1-ol is a member of methoxybenzenes.

이름 및 식별자

우선 이름: 3-(4-Methoxyphenyl)-1-propanol
IUPAC: 3-(4-methoxyphenyl)propan-1-ol
영어명: 3-(4-METHOXYPHENYL)-1-PROPANOL
분자식: C10H14O2
분자량: 166.22

이름 및 동의어

3-(4-Methoxyphenyl)propan-1-ol5406-18-83-(4-Methoxyphenyl)-1-propanolAI3-05562DTXSID20202382RefChem:493254DTXCID20124873226-463-04-MethoxybenzenepropanolBenzenepropanol, 4-methoxy-3-(4-methoxyphenyl)propanolMFCD00002952

이름 더 보기

NSC 53114-methoxyphenylpropanol4-Methoxybenzene-1-propanol3-(P-METHOXYPHENYL)PROPANOL3-(4-Methoxyphenyl)propane-1-ol

3-(p-Methoxyphenyl)-1-propanol3-p-MethoxyphenylpropanolS9PVU97PBV3- pound 4-methoxyphenyl)propan-1-ol4-METHOXY-BENZENEPROPANOL1-(4-Methoxyphenyl)-3-propanolNSC-53111-Propanol, 3-(p-methoxyphenyl)-

데이터베이스 식별자

CAS: 5406-18-8
PubChem CID: 79406
DTXSID: DTXSID20202382
ChEBI: CHEBI:168467
UNII: S9PVU97PBV
EC Number: 226-463-0
Nikkaji: J217.970I

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 106

실험 및 물리화학적 성질

Flavoring AgentsEU Flavoring substances

물리화학적 성질

녹는점: 26 °C · 26 °C(lit.)
끓는 점: 164 · 164-168 °C18 mm Hg(lit.)
밀도: 1.006 · 1.0060 (rough estimate)
굴절률: 20 · n20/D 1.532(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 액체
산도 계수 (pKa): 15.08 · 15.08±0.10(Predicted)
색상: 무색
InChI: InChI=1S/C10H14O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7,11H,2-3,8H2,1H3
InChIKey: NIIDHUCLROLCBU-UHFFFAOYSA-N
SMILES: C1(CCCO)=CC=C(OC)C=C1
LogP: 1.667 · 1.667 (est)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Benzenepropanol, 4-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.