M-삼차-뷰틸페놀

Phenol, 3-(1,1-dimethylethyl)-

HCID 11450CAS 585-34-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)c1cccc(O)c1
InChIKey: CYEKUDPFXBLGHH-UHFFFAOYSA-N
분자식: C10H14O
평균 분자량: 150.22 g/mol
단동위원소 질량: 150.10446507

개요

3-tert-Butylphenol is an alkylbenzene.

이름 및 식별자

우선 이름: Phenol, 3-(1,1-dimethylethyl)-
IUPAC: 3-tert-butylphenol
현지명: M-삼차-뷰틸페놀
영어명: 3-tert-Butylphenol
분자식: C10H14O
분자량: 150.22

이름 및 동의어

3-tert-Butylphenol585-34-2m-tert-ButylphenolPhenol, 3-(1,1-dimethylethyl)-3-t-ButylphenolDTXSID9044825EINECS 209-553-43-(1,1-DIMETHYLETHYL)PHENOL2382U55WN2DTXCID70248255-TERT-BUTYL-1-HYDROXYBENZENEmtertButylphenol

이름 더 보기

M-삼차-뷰틸페놀3-tert.-ButylpM-T-BUTYLPHENOL3-(1, 98.0%(GC)3-TENT-BUTYLPHEHOL3-tert-Butylphenol,99%

RefChem:860884Phenol, 3(1,1dimethylethyl)209-553-43-(tert-butyl)phenol3-tert-butyl-phenolPhenol, m-tert-butyl-MFCD00002300Phenol, 3-tert-butyl-

데이터베이스 식별자

CAS: 585-34-2
PubChem CID: 11450
DTXSID: DTXSID9044825
ChEMBL: CHEMBL224899
ChEBI: CHEBI:34348
UNII: 2382U55WN2
EC Number: 209-553-4
Nikkaji: J47.447I

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 123

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Phenols

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Fragrances · 2건

Fragrance Ingredient (3-tert-Butylphenol) -> IFRA transparency List

Fragrance

LogP3.05

Vapor Pressure0.02 [mmHg]

Physical DescriptionOff-white powder; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 44 · 44-46 °C (lit.)
끓는 점: 125 · 125-130 °C/20 mmHg (lit.)
밀도: 0.9688 · 0.9688 (estimate)
굴절률: 1.5108 · 1.5108 (estimate)
인화점: 228 °F · 228 °F
저장 조건: Inert atmosphere,Room Temperature
수용성: 물에 거의 녹지 않음
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
산도 계수 (pKa): 10.12 · 10.12(at 25℃)
색상: 흰색에서 거의 흰색
Henry's Law Constant: 5.1 · 5.1×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
InChI: 1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
InChIKey: CYEKUDPFXBLGHH-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cccc(O)c1
LogP: 3.3 · 3.300
NIST: Phenol, m-tert-butyl-(585-34-2)
EPA: m-tert-Butylphenol (585-34-2)

화학적 성질

WHITE TO ALMOST WHITE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 177 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Phenol, 3-(1,1-dimethylethyl)-

Phenol, 3-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Propyl and butyl phenols

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Corr. 1B (100%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 2430 8/PG 3
HS 번호: 29071990
risk_code: 34-20/21/22
hazard_code: C
safety_code: 26-27-28-36/37/39-45
포장분류: III
위험 등급: 8
기존화학 물질: 97-3-55
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

용도 및 제조

Use ClassificationFragrance Ingredients

General Manufacturing InformationPhenol, 3-(1,1-dimethylethyl)-: ACTIVE

응용 분야

용도3-tert-Butylphenol has been used to study the effect of alkyl group on the phenol ring on the estrogenic potency of alkylphenolic compounds in the yeast screen.

일반 설명3-tert-Butylphenol undergoes stereoselective hydrogenation over charcoal-supported rhodium catalyst in supercritical carbon dioxide solvent.