3-methylbutan-1-ol

• ChemBase编号: 2042
• 分子式: C5H12O
• 平均质量: 88.14818
• 单一同位素质量: 88.088815
• SMILES: CC(C)CCO
• Canonical SMILES: OCCC(C)C
• InChI: InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
• InChIKey: PHTQWCKDNZKARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylbutan-1-ol
• IUPAC传统名: isoamyl alcohol
• 别名: 3-甲基-1-丁醇; 3-甲基丁醇; 异戊基醇; 异戊醇; 3-甲基-1-丁醇, 异构体混合物; 异戊醇; 3-甲基-1-丁醇; 3-Methylbutanol; Isoamyl alcohol; 3-Methyl-1-butanol, mixture of isomers; 1-Hydroxy-3-Methylbutane; Isoamyl alcohol; 3-Methyl-1-butanol; Isopentanol; Isobutylcarbinol; Isopentyl alcohol; 3-Methyl-1-butanol; ISOAMYL ALCOHOL; ISOAMYL ALCOHOL ACS REAGENT GRADE; 3-METHYL-1-BUTANOL, REAGENT GRADE

登记号

• CAS号: 123-51-3
• EC号: 204-633-5
• MDL号: MFCD00002934
• Beilstein号: 1718835
• 默克索引号: 145195
• PubChem SID: 160965497; 24859238; 24881302; 24881303; 46508883; 24900825; 24900824; 24858731; 24896825; 24896157; 24856770; 24881304
• PubChem CID: 31260
• CHEBI ID: 15837
• CHEMBL: 372396
• Chemspider ID: 29000
• DrugBank ID: DB02296
• FEMA编号: 2057
• KEGG ID: C07328
• 维基百科标题: Isoamyl_alcohol
• 欧洲委员会编号: 51
• Flavis Number: 2.003

理论计算性质

JChem

• Acid pKa: 17.16679
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.0923411
• LogD (pH = 7.4): 1.0923411
• Log P: 1.0923411
• 摩尔折射率: 26.6835 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

ALOGPS 2.1

• Log P: 1.33
• LOG S: -0.37
• 溶解度: 3.80e+01 g/l

分子性质

理化性质

• 溶解度: Slightly soluble in water; very soluble in acetone, diethyl ether, ethanol
• 外观: APHA: <20; Clear, colorless liquid
• 熔点: -117 °C(lit.); -117.2 °C (-179 °F); -117.2°C; -117°C
• 沸点: 130 °C(lit.); 130-132°C; 131 °C (268 °F); 131°C; 131.1°C; 131-132 °C
• 闪点: 109.4 °F; 43 °C; 43 °C; 45.5°C; 45°C(113°F)
• 自燃点: 350 °C (662 °F); 350 °C; 644 °F
• 密度: 0.809; 0.809 g/mL at 20 °C(lit.); 0.809 g/mL at 25 °C(lit.); 0.81 (water = 1); 0.81 g/ml; 0.8104 g/cm^3 at 20 °C
• 折射率: 1.4060; n20/D 1.406(lit.); n20/D 1.407
• 蒸汽压: 2 mmHg ( 20 °C); 2.4 mm Hg at 20 °C, 2.37 mm Hg at 25 °C
• 蒸汽密度: 3 (vs air); 3.04 (air = 1)
• 紫外吸收波长: λ: 260 nm Amax: 0.06; λ: 280 nm Amax: 0.06
• 粘度: 3.692 mPa·s
• 热容: 2.382 J·g^-1·K^-1
• 标准摩尔生成焓 (ΔfH^o298): -356.4 kJ·mol^-1 (liquid) ; -300.7 kJ·mol^-1 (gas)
• 感官: oily; whiskey

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: EL5425000
• 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:10-22-36/37/38
• 安全公开号: 46; S:16-25-26-36/37/39
• 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: 1.2 – 9%; 1.2-9 %, 100 °F
• 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.
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; ≥98.5%; ~75% 3-methyl-1-butanol basis; >99%; ≥96.0%; ≥98%; ≥98.0%; ≥98.5%; ≥98.5% (GC); ≥99%; ≥99.0% (GC); ≥99.0% (total assay of isomers, GC); ≥99.5% (GC); ≥99.8% (GC); 98%; 99%
• 级别: ACS; ACS reagent; analytical standard; anhydrous; biotech. grade; FG; for molecular biology; Halal; JIS special grade; Kosher; natural; puriss. p.a.; puriss. plus; purum p.a.; REAGENT; reagent grade; ReagentPlus®; SAJ first grade
• 适用性: suitable for nucleic acid purification
• 蒸发残渣: <0.0005%; ≤0.003%
• 杂质: ~25% 2-methyl-1-butanol; <0.003% water; <0.005% water(100 mL pkg); ≤0.002 meq/g Titr. acid; ≤0.01% acid (as CH3COOH); ≤0.01% free acid (as CH3COOH); ≤0.06% acids, esters (as CH3COOC5H11); ≤0.1% 2-Methylbutanol; ≤0.1% 2-methylbutanol(remarks in GC); ≤0.1% carbonyl; ≤0.1% carbonyl (as HCHO); ≤0.1% carbonyl compounds (as HCHO); ≤0.2% acids and esters (as amyl acetate); ≤0.3% water; ≤0.5% water; DNases, none detected; furfurol, none detected; insoluble matter, passes filter test; isomers, none detected; phosphatases, none detected; proteases, none detected; RNases, none detected
• 痕量阳离子: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Na: ≤2 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• λ: neat
• 产品线: BioUltra
• 线性分子式: (CH3)2CHCH2CH2OH

详细说明

MP Biomedicals - 05215364

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02194005

Molecular Biology Reagent
Purity: >98%
Ideal for nucleic acid purification.

MP Biomedicals - 02155078

(Isopentyl alcohol; 3-Methyl-1-butanol) Purity: >99% 1 ml = approx. 0.81 g

MP Biomedicals - 02194059

ACS Reagent Grade
Purity: >98.5%

DrugBank - DB02296

Drug information: experimental

Sigma Aldrich - I9392

Application
Isoamyl alcohol is commonly used in nucleic acid purification with phenol and chloroform (25:24:1 phenol:chloroform:isoamyl alcohol).
包装
1 L in glass bottle
25, 500 mL in glass bottle

Sigma Aldrich - W205702

包装
1 kg in poly bottle
4, 8 kg in steel drum
玻璃瓶包装
1 sample in glass bottle
20 kg in poly drum

Sigma Aldrich - 59100

Application
根据 Gerber 法针对脂肪含量测定进行标准化
Other Notes
本品已由 Swiss Federal Institute 针对牛奶研究进行了分析，它适于测定牛奶和奶油中的脂肪含量。

Sigma Aldrich - W205710

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

Sigma Aldrich - 496200

包装
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 277584

包装
100 mL in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - M32658

包装
1, 4 L in glass bottle
100, 500 mL in glass bottle

Sigma Aldrich - 59085

Other Notes
Reduces interface between 2 phases1

Sigma Aldrich - 320021

包装
1, 2, 2.5 L in glass bottle
500 mL in glass bottle

Sigma Aldrich - 309435

包装
1 L in Sure/Seal™
100 mL in Sure/Seal™