기본 정보
- 표준 SMILES
CC1CCC(O)CC1- InChIKey
MQWCXKGKQLNYQG-UHFFFAOYSA-N- 분자식
- C7H14O
- 평균 분자량
- 114.19 g/mol
- 단동위원소 질량
- 114.10446507
개요
4-methylcyclohexan-1-ol is an organic molecular entity.
이름 및 식별자
- 우선 이름
- 4-Methylcyclohexanol
- IUPAC
- 4-methylcyclohexan-1-ol
- 현지명
- 4-메틸시클로헥산올
- 영어명
- 4-Methylcyclohexanol
- 분자식
- C7H14O
- 분자량
- 114.19
이름 및 동의어
4-METHYLCYCLOHEXANOL589-91-34-methylcyclohexan-1-olCyclohexanol, 4-methyl-1UK9W4X7H9DTXSID0060434NSC-3714RefChem:525573DTXCID6042498209-664-8trans-4-Methylcyclohexanolcis-4-Methylcyclohexanol
이름 더 보기
4-메틸시클로헥산올p-메틸시클로헥사놀4-메틸 사이클로헥산올4-METHYLHEXALIN4-methyl-cyclohexanoP-METHYLCYCLOHEXANOL4-Hexahydromethylphenolp-Hexahydromethylphenol4-Methylcyclohexanol,c&t
7731-29-57731-28-4Cyclohexanol, 4-methyl-, cis-Cyclohexanol, 4-methyl-, trans-1-Methyl-4-cyclohexanol4-methylcyclohexyl alcoholHexahydro-p-cresolZLJ21O6WVR
데이터베이스 식별자
- CAS
589-91-3、7731-28-4、7731-29-5- PubChem CID
- 11524
- DTXSID
DTXSID0060434- ChEBI
CHEBI:232315- UNII
- 1UK9W4X7H9、JUW70559WV、ZLJ21O6WVR
- EC Number
- 209-664-8、231-789-1、231-790-7
- Nikkaji
- J1.212B、J43.552J、J43.556B
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 62.8
실험 및 물리화학적 성질
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesDensity
LogP
1.79
1.79
DensityRelative density (water = 1): 0.92
SolubilitySolubility in water: poor
Flash Point70 °C c.c.
Boiling Point173 °C
Melting Point-9.2 °C (cis-isomer)
Vapor DensityRelative vapor density (air = 1): 3.9
Vapor Pressure0.29 [mmHg]
Physical Description
Colorless liquid; [ICSC]
COLOURLESS LIQUID.
Autoignition Temperature295 °C
물리화학적 성질
- 녹는점
- -41 °C · -41 °C
- 끓는 점
- 171 · 171-173 °C(lit.)
- 밀도
- 0.914 g/mL · 0.914 g/mL at 25 °C(lit.)
- 증기 밀도
- 3.94 · 3.94 (vs air)
- 증기압
- 1.5 mm · 1.5 mm Hg ( 30 °C)
- 굴절률
- 20 · n20/D 1.458(lit.)
- 인화점
- 158 °F · 158 °F
- 저장 조건
- Store at room temperature
- 물리적 상태
- 점성 액체
- 산도 계수 (pKa)
- 15.32 · 15.32±0.40(Predicted)
- 색상
- 무색~황색으로 투명함
- 수용성
- 약간 용해됨
- BRN
- 1445998 · 1445998
- Henry's Law Constant
- 2.5 · 2.5×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- Dielectric constant
- 13.3 · 13.300000000000001
- InChI
- 1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3
- InChIKey
- MQWCXKGKQLNYQG-UHFFFAOYSA-N
- SMILES
- CC1CCC(O)CC1
- LogP
- 1.79 · 1.790
- NIST
- 4 · 4-Methylcyclohexanol(589-91-3)
- EPA
- 4 · Cyclohexanol, 4-methyl- (589-91-3)
화학적 성질
CLEAR COLOURLESS TO YELLOWISH VISCOUS LIQUID
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]
유해성 정보
Regulatory Information
Chemical: Cyclohexanol, 4-methyl-
Cyclohexanol, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Fire HazardsCombustible. Above 70 °C explosive vapour/air mixtures may be formed.
Hazards Summary
A mild skin and eye irritant; High vapor concentrations may cause eye and upper respiratory tract irritation; [ICSC] May cause irritation; Mildly toxic by ingestion; Fumes are narcotic and may cause liver and kidney injury; [Alfa Aesar MSDS] See Methylcyclohexanol.
Hazard Classes and Categories
Acute Tox. 4 (95.3%)
Acute Tox. 4 (95.2%)
Flam. Liq. 4 (25%)
안전 및 보호
Fire FightingUse AFFF, alcohol-resistant foam, dry powder, carbon dioxide.
First Aid Measures
Fresh air, rest. Refer for medical attention.
Remove contaminated clothes. Rinse and then wash skin with water and soap.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Refer for medical attention .
Safe StorageVentilation along the floor.
Spillage DisposalCollect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames. Above 70 °C use a closed system and ventilation.
Inhalation RiskA harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Long Term ExposureRepeated or prolonged contact with skin may cause dermatitis.
Effects of Short Term ExposureThe substance is mildly irritating to the eyes and skin. The vapour at high levels is irritating to the eyes and upper respiratory tract.
독성 정보
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesThe substance can be absorbed into the body by inhalation of its vapour and by ingestion.
Signs and Symptoms
Cough. Headache.
Redness.
Redness.
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- 2617
- HS 번호
- 29061200
- risk_code
- 20
- safety_code
- 24/25
- 위험 등급
- CBL
- 기존화학 물질
- KE-23698
- 자연 발화 온도
- 563 °F
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
UsesUsed as a solvent, lubricant antioxidant, and blending agent for textile soaps and detergents; [Alfa Aesar MSDS]
General Manufacturing InformationCyclohexanol, 4-methyl-: ACTIVE
응용 분야
용도4-Methylcyclohexanol, mixture of cis and trans was used to study the effects of 4-Methylcyclohexanol on oviposition.
상·하류 제품 정보
상류 원료
하류 제품
관련 반응
12건
연결된 노트
불러오는 중…