4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole

• ChemBase编号: 141197
• 分子式: C9H17NS
• 平均质量: 171.30298
• 单一同位素质量: 171.10817055
• SMILES: CC1C(=NC(S1)CC(C)C)C
• Canonical SMILES: CC(CC1N=C(C(S1)C)C)C
• InChI: InChI=1S/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
• InChIKey: FDOISHJOXPONIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole
• IUPAC传统名: 4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole
• 别名: 2-异丁基-4,5-二甲基-3-噻唑啉; 4,5-二甲基-2-异丁基-3-噻唑啉; 2-(2-Methylpropyl)-4,5-dimethyl-3-thiazoline; 4,5-Dimethyl-2-isobutyl-3-thiazoline; 2-Isobutyl-4,5-dimethyl-3-thiazoline; 4,5-Dimethyl-2-isobutyl-3-thiazoline; 2-Isobutyl-4,5-dimethyl-2,5-dihydrothiazole

登记号

• CAS号: 65894-83-9
• EC号: 265-969-6
• MDL号: MFCD01680822
• PubChem SID: 24901814; 162235432; 24879750
• PubChem CID: 4120025
• FEMA编号: 3621
• Flavis Number: 15.032

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4639943
• LogD (pH = 7.4): 2.6701102
• Log P: 2.6734872
• 摩尔折射率: 51.6649 cm^3
• 极化性: 20.387333 Å^3
• 极化表面积: 12.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 208 °C/760 mmHg(lit.); 208°C
• 闪点: 188.6 °F; 87 °C; 87°C(189°F)
• 密度: 1.487; 1.487 g/mL at 25 °C(lit.)
• 折射率: 1.4870; n20/D 1.4870(lit.)

安全信息

• RTECS编号: XJ6642800
• 德国WGK号: 2
• TSCA收录: 是
• GHS危险声明: H227-H303
• GHS警示性声明: P210-P280-P312-P370+P378A-P403+P235-P501A
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥96.5%; 97%; 97% (mixture of isomers)
• Empirical Formula (Hill Notation): C9H17NS

详细说明

Sigma Aldrich - W362107

包装
25 g in poly bottle

Sigma Aldrich - 558516

包装
25 g in glass bottle