pentan-1-amine

• ChemBase编号: 1810
• 分子式: C5H13N
• 平均质量: 87.16342
• 单一同位素质量: 87.10479942
• SMILES: CCCCCN
• Canonical SMILES: CCCCCN
• InChI: InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3
• InChIKey: DPBLXKKOBLCELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentan-1-amine
• IUPAC系统名: Pentan-1-amine
• IUPAC传统名: amylamine
• 别名: 1-戊胺; 戊胺，异构体混合物; 1-氨基戊烷; n-戊胺; 戊胺; 戊胺; 1-Pentylamine; pentan-1-amine; Amylamines, mixture of isomers; Pentylamine; 1-Aminopentane; Amylamine; n-AMYLAMINE; 1-Aminopentane; n-Amylamine; Pentylamine; n-Amylamine; Pentylamine; Amylamine

登记号

• CAS号: 110-58-7
• EC号: 203-780-2
• MDL号: MFCD00008236
• Beilstein号: 505953
• 默克索引号: 14598
• PubChem SID: 24887117; 24901991; 24870894; 160965266; 46504924; 24850059
• PubChem CID: 8060
• Chemspider ID: 7769
• DrugBank ID: DB02045
• FEMA编号: 4242
• 医学主题词(MeSH): n-amylamine
• 维基百科标题: Pentylamine
• Flavis Number: 11.021

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.8809795
• LogD (pH = 7.4): -1.461206
• Log P: 1.1430088
• 摩尔折射率: 28.3934 cm^3
• 极化性: 11.495053 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.39
• LOG S: -0.69
• 溶解度: 1.80e+01 g/l

分子性质

理化性质

• 溶解度: 1000 mg/mL at 20 oC [RIDDICK,JA et al. (1986)]; Miscible in water
• 外观: Colourless liquid
• 熔点: -50 °C(lit.); -55 °C(lit.); -55°C; -55.15°C (218K); -55°C
• 沸点: 103-105°C; 104 °C(lit.); 104°C; 93.85 - 109.85°C (367 - 383 K)
• 闪点: 1 °C; -1°C(30°F); 33.8 °F; 42.8 °F; 6 °C
• 密度: 0.751; 0.752 g mL^-1; 0.752 g/mL at 25 °C(lit.); 0.77 g/ml
• 折射率: 1.411; 1.4110; n20/D 1.411(lit.); n20/D 1.412
• 蒸汽密度: 3.01 (vs air)
• 疏水性(logP): 1.49 [HANSCH,C ET AL. (1995)]
• 亨利常数: 410 μmol Pa^-1 kg^-1
• 热容: 218 J K^-1 mol^-1 (at -75 °C)

安全信息

• 保存注意事项: Air Sensitive; Flammable/Corrosive
• RTECS编号: SC0300000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F); 有毒(Toxic) (T); X
• 联合国危险货物编号: 1106; UN1106
• 德国WGK号: 1; 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: 11-20/21/22-34; R:10-25; R11, R20/21/22, R34
• 安全公开号: 16-26-33-36/37/39-45; 16-26-36/37/39-45; S:16-28-29-36/37/39-45; S16, S26, S33, S36/37/39, S45
• TSCA收录: 是
• GHS危险品标识: GHS corrosion; GHS flame; GHS skull and crossbones; GHS02; GHS05; GHS06
• GHS警示词: DANGER; Danger
• 半数致死量: 1.12 g kg^-1 (dermal, rabbit); 470 mg kg^-1 (oral, rat)
• 爆炸极限: 2.2–22%; 22 %
• GHS危险声明: 225, 302, 312, 314, 331; H225-H302 + H312-H314-H331; H225-H302-H312-H314-H331; H225-H331-H302-H312-H314-H318
• GHS警示性声明: 210, 261, 280, 305+351+338, 310; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 1106 3/PG 2

产品相关信息

• 纯度: ≥98%; ≥99.0%; ≥99.5% (GC); 98%; 99%
• 级别: puriss.
• 杂质: ≤0.2% water
• 线性分子式: C5H11NH2; CH3(CH2)4NH2

详细说明

MP Biomedicals - 05207090

MP Biomedicals Rare Chemical collection

DrugBank - DB02045

Drug information: experimental

Sigma Aldrich - 171409

Caution
存储中颜色可能变深。
包装
25, 50, 250 mL in glass bottle

Sigma Aldrich - W424201

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle

Sigma Aldrich - 473316

包装
100, 500 mL in glass bottle
2 L in glass bottle