基本情報
- CAS
591-23-1- 標準SMILES
CC1CCCC(O)C1- InChIKey
HTSABYAWKQAHBT-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
3-Methylcyclohexanol is a member of cyclohexanols.
名称と識別子
- 優先名称
- 3-Methylcyclohexanol
- IUPAC
- 3-methylcyclohexan-1-ol
- 現地名
- 3-メチルシクロヘキサノール (cis-, trans-混合物)
- 英語名
- 3-Methylcyclohexanol
- 分子式
- C7H14O
- 分子量
- 114.19
名称と別名
3-METHYLCYCLOHEXANOL591-23-13-methylcyclohexan-1-olm-MethylcyclohexanolCyclohexanol, 3-methyl-LLD7V459JMDTXSID80870642NSC-123022RefChem:94870DTXCID60818345209-709-1MFCD00001446
名称をさらに表示
3-メチルシクロヘキサノール (cis-, trans-混合物)3-メチルシクロヘキサノール3-メチルシクロヘキサン-1-オール3-メチル-1-シクロヘキサノール3-メチルヘキサリン3-メチルシクロヘキサノ-ル3-メチルシクロヘキサノール) (cis-, trans-混合物3-メチルヘキサリン (cis-, trans-混合物)NSC 1230223-methyl-cyclohexanom-methyl-cyclohexano3-Methylcyclohexanol,c&t
Cyclohexanol, m-methyl-3-methyl-cyclohexanoltrans-3-Methylcyclohexanolcis-3-Methylcyclohexan-1-olHexahydro-m-cresol3-Methylcyclohexanol (cis- and trans- mixture)24965-90-03-Methylhexalin
データベース識別子
- CAS
591-23-1- PubChem CID
- 11566
- DTXSID
DTXSID80870642- ChEBI
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
- 70.8
実験および物理化学的性質
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesDensity
DensityRelative density (water = 1): 0.92
Flash Point62 °C c.c.
Boiling Point
162.00 to 164.00 °C. @ 760.00 mm Hg
174 °C
Melting Point-5.5 °C (cis-isomer)
Physical Description
Colorless viscous liquid; [ICSC] Clear light yellow liquid; [Sigma-Aldrich MSDS]
COLOURLESS VISCOUS LIQUID.
Autoignition Temperature295 °C
物理化学的性質
- 融点
- -74 °C · -74 °C
- 沸点
- 163 °C · 163 °C(lit.)
- 比重(密度)
- 0.914 g/mL · 0.914 g/mL at 25 °C(lit.)
- 蒸気圧
- 1.7 hPa · 1.7 hPa (25 °C)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H332 (90.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P271, P304+P340, and P317 (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.
危険有害性情報
Regulatory Information
Chemical: Cyclohexanol, 3-methyl-
Cyclohexanol, 3-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 62 °C explosive vapour/air mixtures may be formed.
Hazards Summary
Intramuscular LD50 (mouse) = 1,000 mg/kg; [RTECS] A mild skin and eye irritant; High vapor concentrations may cause eye and upper respiratory tract irritation; [ICSC] May cause irritation; Targets the liver and kidney; [Sigma-Aldrich MSDS] See 4-Methylcyclohexanol.
Hazard Classes and CategoriesAcute Tox. 4 (90.7%)
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.
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
General Manufacturing InformationCyclohexanol, 3-methyl-: ACTIVE
調製方法
純化方法Dry 3-methylcyclohexanol with Na2SO4 and fractionate it under vacuum. Note: The cis-isomer has b 173o/760mm, and the trans-isomer has b 168-169o/760mm. [Eliel & Haber J Org Chem 23 2041 1958, Beilstein 6 IV 102.]
上流・下流製品情報
下流製品
サプライヤー49 社
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
関連反応
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化合物ノート
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