기본 정보
- 표준 SMILES
Cc1cc(O)c(C)c(C)c1O- InChIKey
AUFZRCJENRSRLY-UHFFFAOYSA-N- 분자식
- C9H12O2
- 평균 분자량
- 152.19 g/mol
- 단동위원소 질량
- 152.08372962
개요
2,3,5-trimethylhydroquinone is a member of the class of hydroquinones that is hydroquinone substituted by methyl groups at positions 2, 3 and 5. It is a member of hydroquinones and a methylbenzene.
이름 및 식별자
- 우선 이름
- Trimethylhydroquinone
- IUPAC
- 2,3,5-trimethylbenzene-1,4-diol
- 현지명
- 트리메틸하이드로퀴논
- 영어명
- Trimethylhydroquinone
- 분자식
- C9H12O2
- 분자량
- 152.19
이름 및 동의어
Trimethylhydroquinone700-13-02,3,5-TrimethylhydroquinonePseudocumohydroquinonepsi-Cumohydroquinone1,4-Benzenediol, 2,3,5-trimethyl-2,3,6-Trimethylhydroquinone2,3,5-Trimethyl-1,4-benzenediol2,3,5-TrimethylquinolDTXSID7052446GSY6340N4ANSC-401617
이름 더 보기
트라이메틸하이드로퀴논트리메틸하이드로퀴논tmhq3,6-dihydroxypseudocumol-Cumoquinol2,3,5- trimethyl-1trimethyl-hydroquinonTrimethylhydroqninone
DTXCID9031018CHEBI:176794RefChem:441842211-838-32,3,5-trimethylbenzene-1,4-diol.psi.-CumohydroquinoneHYDROQUINONE, TRIMETHYL-2,3,5-Trimethyl-benzene-1,4-diol
데이터베이스 식별자
- CAS
700-13-0- PubChem CID
- 12785
- DTXSID
DTXSID7052446- ChEMBL
CHEMBL3182864- ChEBI
CHEBI:176794- UNII
- GSY6340N4A
- EC Number
- 211-838-3
- Nikkaji
- J12.289K
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 136
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Phenols
SpringerMaterials PropertiesBoiling point
Vapor Pressure0.000204 [mmHg]
Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- 169 · 169-172 °C (lit.)
- 끓는 점
- 295 °C · 295 °C (759.8513 mmHg)
- 밀도
- 0.9595 · 0.9595 (rough estimate)
- 증기압
- 0 · 0-0.017Pa at 20-50℃
- 굴절률
- 1.4464 · 1.4464 (estimate)
- 인화점
- 191 °C · 191 °C
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명
- 산도 계수 (pKa)
- 11.28 · 11.28±0.28(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 베이지색
- 수용성
- 2 g/L · 2g/L(20℃)
- BRN
- 1909183 · 1909183
- 안정성
- 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
- InChI
- 1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3
- InChIKey
- AUFZRCJENRSRLY-UHFFFAOYSA-N
- SMILES
- Cc1cc(O)c(C)c(C)c1O
- LogP
- 3.32 at · 3.32 at 25℃
- NIST
- Trimethylhydroquinone(700-13-0)
- EPA
- 1 · 1,4-Benzenediol, 2,3,5-trimethyl- (700-13-0)
화학적 성질
off-white, tan or orange powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H315: Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 0.6% (1 of 171) of reports.
Danger
H315 (99.4%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Regulatory Information
Chemical: 1,4-Benzenediol, 2,3,5-trimethyl-
Status: Active Update: 04-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27694
1,4-Benzenediol, 2,3,5-trimethyl-: 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.
Hazards Summary
Causes burns or irritation to rabbit skin; A severe eye irritant in rabbits; A skin sensitizer in guinea pig skin painting test; [IUCLID] Danger of skin sensitization; [MAK] Causes corneal damage, other cardiac changes, and emphysema in inhalation lethal-concentration studies of rats; [RTECS] An irritant that may cause serious eye injury; May cause skin sensitization; Harmful by inhalation; [Sigma-Aldrich MSDS] See Hydroquinone.
Hazard Classes and Categories
Skin Irrit. 2 (99.4%)
Acute toxicity - category 4
Acute toxicity (Inhalation: Dusts and mists) - Category 4
Acute Tox. 4 *
독성 정보
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Toxicity DataLC50 (rat) = 1,500 mg/m3/4hr
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MX7820000
- ridadr
- UN 3077 9/PG 3
- HS 번호
- 29072990
- risk_code
- 20-37/38-41-43-50/53
- hazard_code
- Xn,N
- safety_code
- 24-26-37/39-60-61
- 포장분류
- III
- 위험 등급
- 9
- F 고인화성물질
- 9-23
- Hazard Classifications
- Acute Tox. 4 InhalationAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
UsesReducing agent. [ChemIDplus] Used to make fine chemicals; [ExPub: ECHA REACH Registrations]
General Manufacturing Information1,4-Benzenediol, 2,3,5-trimethyl-: ACTIVE
응용 분야
용도Trimethylhydroquinone is used for synthesizing vitamin E and used as medical intermediate.
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상류 원료
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