2-methylbutan-1-ol

• ChemBase编号: 104325
• 分子式: C5H12O
• 平均质量: 88.14818
• 单一同位素质量: 88.088815
• SMILES: CCC(C)CO
• Canonical SMILES: CCC(CO)C
• InChI: InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
• InChIKey: QPRQEDXDYOZYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylbutan-1-ol
• IUPAC传统名: 2-methyl-1-butanol
• 别名: 2-甲基-1-丁醇; (+/-)-2-甲基-1-丁醇; 2-甲基丁醇; (±)-2-甲基-1-丁醇; 2-Methylbutan-1-ol; 2-Methyl-1-butanol; 2-Methyl-1-butanol; 2-methylbutan-1-ol; Active amyl alcohol; (S)-(-)-2-METHYL-1-BUTANOL; DL-2-METHYL-1-BUTANOL PRACTICAL GRADE; sec-Butyl carbinol; (±)-2-Methyl-1-butanol

登记号

• CAS号: 137-32-6; 1565-80-6
• EC号: 216-366-1; 205-289-9
• MDL号: MFCD00004743
• Beilstein号: 1839383; 1718810
• 默克索引号: 146030
• PubChem SID: 24901964; 24884168; 162091040; 24901965; 24848092
• PubChem CID: 8723
• CHEBI ID: 48945
• CHEMBL: 451923
• Chemspider ID: 8398
• FEMA编号: 3998
• 美国药典/FDA物质标识码: 7VTJ239ASU
• 维基百科标题: 2-Methyl-1-butanol
• Flavis Number: 2.076

理论计算性质

• Acid pKa: 17.501123
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.1702948
• LogD (pH = 7.4): 1.1702948
• Log P: 1.1702948
• 摩尔折射率: 26.6065 cm^3
• 极化性: 10.557932 Å^3
• 极化表面积: 20.23 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

• 溶解度: 31 g/L in water; miscible with ethanol, diethyl ether; very soluble in acetone
• 外观: colorless liquid
• 熔点: <-70°C; -117.2°C; -70°C; -71 - -70°C
• 沸点: 126-129 °C(lit.); 127.5°C; 128°C; 129-131°C; 130 °C mmHg(lit.)
• 闪点: 111.2 °F; 43.3°C; 43°C(109°F); 44 °C
• 自燃点: 385 °C; 725 °F
• 密度: 0.811 g/ml; 0.815; 0.815 g/mL at 25 °C(lit.); 0.8152 g/cm^3; 0.816 g/ml; 0.819 g/mL at 20 °C(lit.)
• 折射率: 1.4110; n20/D 1.410±0.002(lit.); n20/D 1.411
• 蒸汽压: 3 mm Hg; 3 mmHg ( 20 °C)
• 蒸汽密度: 3 (vs air)
• 疏水性(logP): 1.222
• 粘度: 4.453 mPa·s
• 标准摩尔生成焓 (ΔfH^o298): -356.6 kJ·mol^-1 (liquid) ; -301.4 kJ·mol^-1 (gas)

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: EL5250000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1105; UN1105
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 3Y
• 危险公开号: 10-20-37-66; R:10; R:10-22
• 安全公开号: 46; S:16-36/37/39; S:9-16-29
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 129
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• 爆炸极限: 10 %
• GHS危险声明: H226-H332-H335
• GHS警示性声明: P210-P241-P261-P303+P361+P353-P405-P501A; P261
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1105 3/PG 3
• 欧盟补充危害声明: Repeated exposure may cause skin dryness or cracking.

药理学性质

• 过敏源: no known allergens, no known allergens

产品相关信息

• 纯度: ≥98.0% (GC); ≥98.5%; ≥99%; 95%; 98%; 99%
• 级别: Halal; Kosher; natural; PRACTICAL
• 线性分子式: C2H5CH(CH3)CH2OH; CH3CH2CH(CH3)CH2OH

详细说明

MP Biomedicals - 02155482

(Active amyl alcohol) Purity: 99% 1 ml = approx. 0.81 g

MP Biomedicals - 05215363

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W399809

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

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

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1 L in glass bottle
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包装
1 L in glass bottle
250 mL in glass bottle