butan-1-amine

• ChemBase编号: 3316
• 分子式: C4H11N
• 平均质量: 73.13684
• 单一同位素质量: 73.08914936
• SMILES: CCCCN
• Canonical SMILES: CCCCN
• InChI: InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
• InChIKey: HQABUPZFAYXKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butan-1-amine
• IUPAC传统名: butylamine
• 别名: 1-氨基丁烷; 正丁胺; 丁胺; 1-丁胺; 1-butanamine; 1-aminobutane; n-butylamine; Butylamine; Butylamine; butan-1-amine; Monobutylamime; N-Butylamine; 1-Butylamine

登记号

• CAS号: 109-73-9
• EC号: 203-699-2
• MDL号: MFCD00011690
• Beilstein号: 605269
• 默克索引号: 141543
• PubChem SID: 24870717; 24901477; 160966757; 46508030
• PubChem CID: 8007
• CHEBI ID: 43799
• CHEMBL: 13968
• Chemspider ID: 7716
• DrugBank ID: DB03659
• FEMA编号: 3130
• Gmelin ID: 1784
• 医学主题词(MeSH): n-butylamine
• 美国药典/FDA物质标识码: N2QV60B4WR
• 维基百科标题: N-Butylamine
• 欧洲委员会编号: 524
• Flavis Number: 11.003

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.3255544
• LogD (pH = 7.4): -1.9059609
• Log P: 0.69844013
• 摩尔折射率: 23.7924 cm^3
• 极化性: 9.648022 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.85
• LOG S: 0.04
• 溶解度: 8.07e+01 g/l

分子性质

理化性质

• 溶解度: 1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; Miscible in water
• 外观: Colorless liquid
• 熔点: -49 °C(lit.); -49.15°C (224K); -50°C
• 沸点: 76.85 - 78.85°C (350 - 352 K); 76-78°C; 78 °C(lit.)
• 闪点: -14°C(6°F); 19.4 °F; -7 °C
• 自燃点: 312 °C; 594 °F
• 密度: 0.738; 0.74 g/mL at 25 °C(lit.); 740 mg mL^-1
• 折射率: 1.401; 1.4010; n20/D 1.401; n20/D 1.401(lit.)
• 蒸汽压: 68 mmHg ( 20 °C); 9.1 kPa (at 20 °C)
• 蒸汽密度: 2.5 (vs air)
• 分配系数: 1.056
• 疏水性(logP): 0.97 [HANSCH,C ET AL. (1995)]
• 亨利常数: 570 μmol Pa^-1 kg^-1
• 粘度: 500 μPa s (at 20 °C)
• 气味: fishy, ammoniacal
• 热容: 188 J K^-1 mol^-1
• 标准摩尔燃烧焓 (ΔcH^o298): -3.0196–-3.0174 MJ mol^-1
• 标准摩尔生成焓 (ΔfH^o298): -128.9–-126.5 kJ mol^-1
• 感官: meaty; fishy

安全信息

• 保存注意事项: Air Sensitive
• RTECS编号: EO2975000; EO29750002
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F); X
• 联合国危险货物编号: 1125; UN1125
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-20/21/22-35; R11 R20/21/22, R35
• 安全公开号: 3-16-26-29-36/37/39-45; S3, S16, S26, S29 S36/37/39 S45
• TSCA收录: 是
• 欧盟危险品索引: 612-005-00-0
• GHS危险品标识: GHS corrosion; GHS exclamation mark; GHS flame; GHS02; GHS05; GHS07
• GHS警示词: DANGER; Danger
• 半数致死量: 366 mg kg^-1 (oral, rat); 626 mg kg^-1 (dermal, rabbit)
• 爆炸极限: 1.7–9.8%; 9.8 %
• GHS危险声明: 225, 302, 312, 314, 332; H225-H302-H312-H314-H332; H225-H314-H302-H312-H332
• GHS警示性声明: 210, 280, 305+351+338, 310; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 1125 3/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98.0% (GC); ≥99%; ≥99.0% (GC); ≥99.5% (GC); 99%; 99.5%
• 级别: Halal; Kosher; NI; puriss.; purum
• 杂质: ≤0.2% water
• 线性分子式: CH3(CH2)3NH2

详细说明

DrugBank - DB03659

• Drug Groups: experimental
• Description: Butylamine is an organic compound, specifically, an amine. This colourless liquid is one of the four isomeric amines of butane, the others being sec-butylamine, tert-butylamine and isobutylamine. At standard temperature and pressure, n-butylamine is a liquid having the fishy, ammonia-like odor common to amines. The liquid acquires a yellow colour upon storage in air. It is soluble in all organic solvents. [Wikipedia]
• Toxicity: Oral rat LD₅₀ is 366 mg/kg.
• External Links: Wikipedia

Sigma Aldrich - W313009

包装
1 kg in glass bottle
4 kg in steel drum
1 sample in glass bottle
8, 20 kg in comp drum

Sigma Aldrich - 471305

包装
1, 2, 2.5 L in glass bottle
18L 密封复合材料桶包装；25mL、250mL、2L 玻璃瓶包装
18 L in comp drum
25, 250 mL in glass bottle