基本情報
- 標準SMILES
CC1CCC(O)CC1- InChIKey
MQWCXKGKQLNYQG-UHFFFAOYSA-N- 分子式
- C7H14O
- 平均分子量
- 114.19 g/mol
- 単同位体質量
- 114.10446507
概要
4-methylcyclohexan-1-ol is an organic molecular entity.
名称と識別子
- 優先名称
- 4-Methylcyclohexanol
- IUPAC
- 4-methylcyclohexan-1-ol
- 現地名
- 4-メチルシクロヘキサノール (cis-, trans-混合物)
- 英語名
- 4-Methylcyclohexanol
- 分子式
- C7H14O
- 分子量
- 114.19
名称と別名
4-METHYLCYCLOHEXANOL589-91-34-methylcyclohexan-1-olCyclohexanol, 4-methyl-1UK9W4X7H9DTXSID0060434NSC-3714RefChem:525573DTXCID6042498209-664-8trans-4-Methylcyclohexanolcis-4-Methylcyclohexanol
名称をさらに表示
4-メチルシクロヘキサノール (cis-, trans-混合物)4-メチルシクロヘキサノール4-メチルシクロヘキサン-1-オール4α-メチルシクロヘキサン-1-オール4-メチルヘキサリン4β-メチルシクロヘキサン-1-オール4-メチル-1-シクロヘキサノール4-メチルシクロヘキサノ-ルヘキサヒドロ-p-クレゾール4-メチルヘキサリン (cis-, trans-混合物)4‐メチルシクロヘキサノール4-メチルシクロヘキサノール (CIS-,TRANS-混合物)4-メチルシクロヘキサノール (CIS, TRANS混合物)4-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
データベース識別子
- 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
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 62.8
実験および物理化学的性質
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
物理化学的性質
- 融点
- -41 °C · -41 °C
- 沸点
- 171 · 171-173 °C(lit.)
- 比重(密度)
- 0.914 g/mL · 0.914 g/mL at 25 °C(lit.)
- 蒸気密度
- 3.94 · 3.94 (vs air)
- 蒸気圧
- 1.5 mm · 1.5 mm Hg ( 30 °C)
- 屈折率
- 20 · n20/D 1.458(lit.)
- 闪点
- 158 °F · 158 °F
- 貯蔵温度
- Store at room temperature
- 外見
- 粘性液体
- 酸解離定数(Pka)
- 15.32 · 15.32±0.40(Predicted)
- 色
- 無色透明～黄色
- 水溶解度
- わずかに溶ける
- 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
- CAS データベース
- 589 · 589-91-3(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · 4-Methylcyclohexanol(589-91-3)
- EPAの化学物質情報
- 4 · Cyclohexanol, 4-methyl- (589-91-3)
化学的性質
化学的特性CLEAR COLOURLESS TO YELLOWISH VISCOUS LIQUID
安全と法規制
GHS分類
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]
危険有害性情報
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%)
安全と保護具
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.
毒性情報
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.
安全データ
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- 2617
- hs_code
- 29061200
- risk_code
- 20
- 化審法
- (3)-2301
- 安衛法
- 有機則 第二種有機溶剤等
- 消防法
- 危-4-2-III
- safety_code
- 24/25
- hazard_class
- CBL
- 自然発火温度
- 563 °F
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
UsesUsed as a solvent, lubricant antioxidant, and blending agent for textile soaps and detergents; [Alfa Aesar MSDS]
General Manufacturing InformationCyclohexanol, 4-methyl-: ACTIVE
応用分野
用途溶剤、添加剤。
使用4-Methylcyclohexanol, mixture of cis and trans was used to study the effects of 4-Methylcyclohexanol on oviposition.
上流・下流製品情報
上流原料
下流製品
関連反応
12 件
関連ノート
読み込み中…