5-ethyl-2-methylpyridine

• ChemBase编号: 87545
• 分子式: C8H11N
• 平均质量: 121.17964
• 单一同位素质量: 121.08914936
• SMILES: n1c(ccc(c1)CC)C
• Canonical SMILES: CCc1ccc(nc1)C
• InChI: InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3
• InChIKey: NTSLROIKFLNUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methylpyridine
• IUPAC传统名: 5-ethyl-2-methylpyridine
• 别名: 5-乙基-2-甲基吡啶; 5-乙基-2-皮考啉; 5-乙基-2-甲基-吡啶; 5-Ethyl-2-picoline; 5-Ethyl-2-methylpyridine; NSC 1984; 5-Ethyl-2-methylpyridine; 5-Ethyl-2-methylpyridine; 2-Methyl-5-ethylpyridine; 3-Ethyl-6-methylpyridine; 5-Ethyl-α-picoline; 6-Methyl-3-ethylpyridine; Aldehydecollidine; Aldehydine; Collidine; MEP; 5-Ethyl-2-picoline

登记号

• CAS号: 104-90-5
• EC号: 203-250-0
• MDL号: MFCD00006344
• Beilstein号: 109269
• 默克索引号: 143844
• PubChem SID: 162074585; 24846954; 24901774
• PubChem CID: 7728
• FEMA编号: 3546
• 欧洲委员会编号: 11385
• Flavis Number: 14.066

理论计算性质

• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.1469411
• LogD (pH = 7.4): 1.8201622
• Log P: 1.8449336
• 摩尔折射率: 38.1348 cm^3
• 极化性: 14.821397 Å^3

分子性质

理化性质

• 熔点: -70.3°C; -71°C
• 沸点: 178 °C(lit.); 178°C; 178-179°C
• 闪点: 158 °F; 66°C(150°F); 70 °C
• 密度: 0.9184 g/ml; 0.919; 0.919 g/mL at 25 °C(lit.)
• 折射率: 1.4970; n20/D 1.497(lit.)
• 蒸汽密度: 4.2 (vs air)

安全信息

• 保存注意事项: Corrosive
• RTECS编号: TJ6825000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2300; UN2300
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 20/21/22-34; R:22-27
• 安全公开号: 26-36/37/39-45; 9-20-26-36/37/39-45; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H302-H311 + H331-H314; H331-H302-H312-H314-H318-H227
• GHS警示性声明: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2300 6.1/PG 3

产品相关信息

• 纯度: ≥96%; 98%
• 级别: NI
• Empirical Formula (Hill Notation): C8H11N

详细说明

MP Biomedicals - 05206872

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 110051

包装
500 g in glass bottle

Sigma Aldrich - W354600

包装
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Toronto Research Chemicals - E925530

Perfume composition.

参考文献

• Hansen, B., et al.: Environ. Toxicol. Chem., 18, 772 (1999)