CAS 1462-03-9 1-Methylcyclopentanol (HCID 73830)

基本情報

CAS: 1462-03-9
標準SMILES: CC1(O)CCCC1
InChIKey: CAKWRXVKWGUISE-UHFFFAOYSA-N
分子式: C6H12O
平均分子量: 100.16 g/mol
単同位体質量: 100.088815

名称と識別子

優先名称: 1-Methylcyclopentanol
IUPAC: 1-methylcyclopentan-1-ol
現地名: 1-メチルシクロペンタノール
英語名: 1-Methylcyclopentanol
分子式: C6H12O
分子量: 100.16

名称と別名

1-Methylcyclopentanol1462-03-91-methylcyclopentan-1-olCyclopentanol, 1-methyl-1-Methyl-1-cyclopentanol4SN9EJN64MEINECS 215-963-4NSC-23230DTXSID50163295NSC 23230RefChem:434589DTXCID1085786

名称をさらに表示

1-メチルシクロペンタノール1-メチルシクロペンタン-1-オール1-メチル-1-シクロペンタノール1-methylcyclopentylol1-MethylcyclopentanolcCYCLOPENTANOL,1-METHYL-1-Methylcyclopentanol98%1-Methylcyclopentanol>1-Methylcyclopentane-1-ol1-METHYLCYCLOPENTANOL, 99+%

215-963-4InChI=1/C6H12O/c1-6(7)4-2-3-5-6/h7H,2-5H2,1H1-methyl-cyclopentanol1-Hydroxy-1-methylcyclopentaneMFCD00001364Cyclopentanol, methyl-1-Hydroxy-1-methylcyclopentane; 1-Methyl-1-cyclopentanol; 1-Methyl-1-hydroxycyclopentane; 1-Methylcyclopentan-1-ol; 1-Methylcyclopentyl Alcohol; NSC 23230NSC23230

データベース識別子

CAS: 1462-03-9
PubChem CID: 73830
DTXSID: DTXSID50163295
ChEBI: CHEBI:195647
UNII: 4SN9EJN64M
EC Number: 215-963-4
Nikkaji: J191.955E

物性

構造計算による物性

XLogP: 1
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: 7
形式電荷: 0
複雑度: 62

実験および物理化学的性質

Kovats Retention Index796；770；782；798；820

物理化学的性質

融点: 36 · 36-37 °C (lit.)
沸点: 135 · 135-136 °C (lit.)
比重(密度): 0.904 g/mL · 0.904 g/mL at 25 °C (lit.)
屈折率: 1.4429 · 1.4429
闪点: 105 °F · 105 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform, Methanol (Slightly)
外見: powder to lump
酸解離定数(Pka): 15.38 · 15.38±0.20(Predicted)
色: White to Almost white
Dielectric constant: 6.97 · 6.9699999999999998
InChI: 1S/C6H12O/c1-6(7)4-2-3-5-6/h7H,2-5H2,1H3
InChIKey: CAKWRXVKWGUISE-UHFFFAOYSA-N
SMILES: CC1(O)CCCC1
LogP: 1.135 · 1.135 (est)
CAS データベース: 1462 · 1462-03-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H228 (95.8%): Flammable solid [Danger Flammable solids]；H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (83.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (12.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (12.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesFlam. Sol. 2 (95.8%)；Acute Tox. 4 (83.3%)；Skin Irrit. 2 (12.5%)；Eye Dam. 1 (83.3%)；Eye Irrit. 2A (12.5%)；STOT SE 3 (12.5%)