CAS 625-25-2 2-Methyl-2-heptanol (HCID 12242)

基本情報

CAS: 625-25-2
標準SMILES: CCCCCC(C)(C)O
InChIKey: ACBMYYVZWKYLIP-UHFFFAOYSA-N
分子式: C8H18O
平均分子量: 130.23 g/mol
単同位体質量: 130.13576519

名称と識別子

優先名称: 2-Methyl-2-heptanol
IUPAC: 2-methylheptan-2-ol
現地名: 2-メチル-2-ヘプタノール
英語名: 2-Methyl-2-heptanol
分子式: C8H18O
分子量: 130.23

名称と別名

2-Methylheptan-2-ol2-METHYL-2-HEPTANOL625-25-22-Heptanol, 2-methyl-MFCD000218454VAR4CNL7VNSC-898NSC 898EINECS 210-882-0AI3-37268NSC8982-methyl-heptan-2-ol

名称をさらに表示

2-メチル-2-ヘプタノールアミルジメチルカルビノール2-メチルヘプタン-2-オールAmyldimethylcarbinol1,1-DIMETHYLHEXANOL-1N-AMYLDIMETHYLCARBINOLDimethylpentylcarbinol2-Methyl-2-heptanol,98%2-Methyl-2-heptanol 98%

UNII-4VAR4CNL7V2-hydroxy-2-methyl-heptane1,1-DIMETHYLHEXANOLSCHEMBL113305SCHEMBL2275512-HEPTANOL,2-METHYL-SCHEMBL1191524SCHEMBL3166953

データベース識別子

CAS: 625-25-2
PubChem CID: 12242
DTXSID: DTXSID00211538
UNII: 4VAR4CNL7V
EC Number: 210-882-0
Nikkaji: J96.520K

物性

構造計算による物性

XLogP: 2.5
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: 4
重原子数: 9
形式電荷: 0
複雑度: 67

実験および物理化学的性質

Vapor Pressure0.62 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Kovats Retention Index · 3 件

919；920；920；920；916；920；920；920；916；916；920

885；879.9；885.8

1265；1280

物理化学的性質

融点: -50.4 °C · -50.4°C
沸点: 162 °C · 162 °C
比重(密度): 0.82 · 0.82
屈折率: 1.4201 · 1.4201
酸解離定数(Pka): 15.51 · 15.51±0.29(Predicted)
Henry's Law Constant: 5.1 · 5.1×10-1 mol/(m3Pa) at 25℃, Yaws et al. (1997)
Dielectric constant: 3.46 · 3.46
LogP: 2.622 · 2.622 (est)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazards SummaryCauses ataxia and other changes of the liver, kidney, ureter, and bladder in intraperitoneal lethal-dose studies of rats (LD50 = 170 mg/kg); [RTECS] Flammable; [Alfa Aesar MSDS]

Hazard Classes and CategoriesEye Dam. 1 (97.5%)