1-Methylcyclohexanol

HCID 11550CAS 590-67-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(O)CCCCC1
InChIKey: VTBOTOBFGSVRMA-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

1-Methylcyclohexanol is a tertiary alcohol.

名称と識別子

優先名称: 1-Methylcyclohexanol
IUPAC: 1-methylcyclohexan-1-ol
英語名: 11 -Methylcyclohexanol
分子式: C7H14O
分子量: 114.19

名称と別名

1-METHYLCYCLOHEXANOL590-67-0Cyclohexanol, 1-methyl-1-Methyl-1-cyclohexanolNSC 1247EINECS 209-688-9AI3-15917DTXSID00207739RefChem:76377DTXCID00130230209-688-9InChI=1/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H

名称をさらに表示

VTBOTOBFGSVRMA-UHFFFAOYSA-N1-methylcyclohexan-1-ol1-methyl-cyclohexanolMFCD000038571-methyl-cyclohexan-1-ol1-Methylcyclohexanol, 96%SCHEMBL23176SCHEMBL41593

データベース識別子

CAS: 590-67-0
PubChem CID: 11550
DTXSID: DTXSID00207739
ChEBI: CHEBI:89474
EC Number: 209-688-9
Nikkaji: J150.873C

物性

構造計算による物性

XLogP: 1.3
極性表面積: 20.2 Å²
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: 72.5

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

LogP1.33

DensityRelative density (water = 1): 0.92

Flash Point67 °C

Boiling Point155 °C

Melting Point25 °C

物理化学的性質

融点: 25 °C · 25 °C
沸点: 155 °C · 155 °C
比重(密度): 0.92 g/cm3 · 0.92 g/cm3
酸解離定数(Pka): 15.38 · 15.38±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H228 (89.8%): Flammable solid [Danger Flammable solids]

P210, P240, P241, 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, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Cyclohexanol, 1-methyl-

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Fire HazardsCombustible. Above 67 °C explosive vapour/air mixtures may be formed.

Hazard Classes and CategoriesFlam. Sol. 1 (89.8%)

安全と保護具

Fire FightingUse powder, AFFF, foam, carbon dioxide.

First Aid Measures · 3 件

Fresh air, rest.

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.

Spillage DisposalCollect leaking and spilled liquid in sealable containers as far as possible. If solid: sweep spilled substance into containers. If appropriate, moisten first to prevent dusting.

Fire PreventionNO open flames. Above 67 °C use a closed system and ventilation.