2-メチル-2-オクタノール

2-Octanol, 2-methyl-

HCID 69406CAS 628-44-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCCCC(C)(C)O
InChIKey: KBCNUEXDHWDIFX-UHFFFAOYSA-N
分子式: C9H20O
平均分子量: 144.25 g/mol
単同位体質量: 144.15141526

名称と識別子

優先名称: 2-Octanol, 2-methyl-
IUPAC: 2-methyloctan-2-ol
現地名: 2-メチル-2-オクタノール
英語名: 2-Methyl-2-octanol
分子式: C9H20O
分子量: 144.25

名称と別名

2-Methyl-2-octanol628-44-42-Octanol, 2-methyl-1,1-Dimethylheptyl alcoholI38JIM8KS0EINECS 211-044-7NSC 21984NSC-21984UNII-I38JIM8KS0N-HEXYLDIMETHYLCARBINOLAI3-24901DTXSID5060855

名称をさらに表示

2-メチル-2-オクタノール2-メチルオクタン-2-オール2-methyl-2-octylol2-Methyloctane-2-ol5-[(E)-2-phenylethenyl]-1,3-benzodioxole

2Methyloctan2ol2Octanol, 2methylRefChem:88853DTXCID1043548211-044-7KBCNUEXDHWDIFX-UHFFFAOYSA-N2-Methyloctan-2-olMFCD00021849

データベース識別子

CAS: 628-44-4
PubChem CID: 69406
DTXSID: DTXSID5060855
UNII: I38JIM8KS0
EC Number: 211-044-7
Nikkaji: J96.509J

物性

構造計算による物性

XLogP: 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: 5
重原子数: 10
形式電荷: 0
複雑度: 76.8

実験および物理化学的性質

SolventsSolvents -> Alcohols (<C12)

SpringerMaterials PropertiesBoiling point

物理化学的性質

融点: 6.15 °C · 6.15°C (estimate)
沸点: 178 °C · 178°C
比重(密度): 0.8158 · 0.8158
屈折率: 1.426 · 1.4260
貯蔵温度: Refrigerator
溶解性: クロロホルム、酢酸エチル、DMSO
外見: 油
色: 無色透明
Henry's Law Constant: 5.7 · 5.7×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
化粧品成分の機能: 香料
LogP: 3.132 · 3.132 (est)
EPAの化学物質情報: 2 · 2-Octanol, 2-methyl- (628-44-4)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (97.6%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 2-Octanol, 2-methyl-

2-Octanol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2-Octanol, 2-methyl-: Environment tier I assessment

Hazards SummaryA skin and eye irritant; [ChemSampCo MSDS]

Hazard Classes and CategoriesFlam. Liq. 3 (97.6%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing Information2-Octanol, 2-methyl-: INACTIVE

応用分野 · 1 件

使用2-Methyl-2-octanol is a useful synthetic intermediate. It can be used as an intermediate to synthesize 4-(1,1-Dimethylheptyl)phenol Diethoxylate (D472850) which is capable of stimulating vitellogenin gene expression in trout hepatocytes, gene transcription in transfected cells, and the growth of breast cancer cell lines.

上流・下流製品情報

下流製品

2-メチルオクタン 1-(1,1-ジメチルヘプチル)-3,5-ジメトキシベンゼン

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