2-ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole

• ChemBase编号: 135611
• 分子式: C7H13NS
• 平均质量: 143.24982
• 单一同位素质量: 143.07687042
• SMILES: CCC1N=C(C(S1)C)C
• Canonical SMILES: CCC1N=C(C(S1)C)C
• InChI: InChI=1S/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3
• InChIKey: CSACPVARWHDAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole
• IUPAC传统名: 2-ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole
• 别名: 2-乙基-4,5-二甲基-3-噻唑啉; 4,5-二甲基-2-乙基-3-噻唑啉; 2-乙基-4,5-二甲基--3-噻唑啉, 顺式 + 反式; 2-Ethyl-2,5-dihydro-4,5-dimethylthiazole; 2-Ethyl-4,5-dimethyl-3-thiazoline; 2-Ethyl-4,5-dimethylthiazoline; 4,5-Dimethyl-2-ethyl-3-thiazoline, mixture of isomers; 4,5-Dimethyl-2-ethyl-3-thiazoline; 2-Ethyl-4,5-dimethyl-3-thiazoline, cis + trans

登记号

• CAS号: 76788-46-0
• EC号: 278-551-3
• MDL号: MFCD01680822; MFCD01680821
• PubChem SID: 162229885
• PubChem CID: 5362584
• FEMA编号: 3620
• Flavis Number: 15.03

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.7535505
• LogD (pH = 7.4): 1.9389404
• Log P: 1.9418994
• 摩尔折射率: 42.5153 cm^3
• 极化性: 16.69746 Å^3
• 极化表面积: 12.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 65°C/3mm
• 闪点: 149 °F; 65 °C; 65°C(149°F)
• 密度: 0.971 g/mL at 25 °C; 0.981
• 折射率: 1.4955; n20/D 1.496
• 感官: chocolate; musty; peach; sulfurous; nutty; coffee; meaty; vegetable

安全信息

• RTECS编号: XJ6642500
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H227; H319
• GHS警示性声明: P210-P280-P264-P301+P312-P403+P235-P501A; P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 97%; 99%
• 级别: Kosher
• 简要说明: Artificial
• Empirical Formula (Hill Notation): C7H13NS