2-methylpropan-2-ol

• ChemBase编号: 3537
• 分子式: C4H10O
• 平均质量: 74.1216
• 单一同位素质量: 74.07316494
• SMILES: CC(C)(C)O
• Canonical SMILES: CC(O)(C)C
• InChI: InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
• InChIKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropan-2-ol
• IUPAC传统名: 2-methyl-2-propanol
• 别名: 2-甲基-2-丙醇; 三甲基甲醇; 第三丁醇; 叔丁醇; 叔丁醇, ACS; 叔丁醇, 无水; 2-甲基-2-丙醇 溶液; 叔丁醇溶液; 2-Methyl-2-Propanol; tert-Butyl alcohol; tert-Butyl alcohol; Trimethyl carbinol; tert-Butanol; tert-Butanol; tert-Butyl alcohol, ACS; tert-Butyl alcohol, anhydrous; 1,1-Dimethylethanol; 2-Methyl-2-propanol; Alcool butylique tertiaire; Butanol tertiaire; Butyl alcohol; Trimethyl methanol; Trimethylcarbinol; t-Butyl hydroxide; tert-Butanol; TERT-BUTYL ALCOHOL, ACS GRADE; TERT-BUTYL ALCOHOL, HPLC/SPECTRO GRADE; tert-Butanol; Tert-Butyl alcohol; 2-Methyl-2-propanol solution; tert-Butanol solution

登记号

• CAS号: 75-65-0
• EC号: 200-889-7
• MDL号: MFCD00004464
• Beilstein号: 906698
• 默克索引号: 141542
• PubChem SID: 46507480; 24870757; 24858660; 24851330; 160966976; 24862169; 24867672; 24868448; 24873382; 24892081; 24859879
• PubChem CID: 6386
• CHEBI ID: 45895
• CHEMBL: 16502
• Chemspider ID: 6146
• DrugBank ID: DB03900
• Gmelin ID: 1833
• 医学主题词(MeSH): tert-Butyl+Alcohol
• 美国药典/FDA物质标识码: MD83SFE959
• 维基百科标题: Tert-Butyl_alcohol

理论计算性质

JChem

• Acid pKa: 18.086988
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.53538257
• LogD (pH = 7.4): 0.53538257
• Log P: 0.53538257
• 摩尔折射率: 22.0669 cm^3
• 极化性: 8.715081 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.7
• LOG S: 0.32
• 溶解度: 1.54e+02 g/l

分子性质

理化性质

• 溶解度: miscible in water
• 外观: APHA: ≤20; Colorless liquid; Liquid
• 熔点: 23-26 °C; 23-26 °C(lit.); 24.85 - 25.85°C (298 - 299 K); 25°C; 25-26°C
• 沸点: 81.85 - 82.85°C (355 - 356 K); 83 °C(lit.); 83°C; 83°C
• 闪点: 11 °C; 11°C; 11°C(52°F); 51.8 °F
• 自燃点: 480 °C; 480°C; 896 °F
• 密度: 0.775 g/ml; 0.775 g/mL; 0.775 g/mL at 25 °C(lit.); 0.786; 0.803 g/mL at 25 °C(lit.)
• 折射率: 1.387; 1.3870; n20/D 1.386; n20/D 1.387; n20/D 1.387(lit.); n25/D 1.3845-1.3855
• 蒸汽压: 31 mm Hg @ 20 deg C; 31 mmHg ( 20 °C); 4.1 kPa (at 20 °C); 44 mmHg ( 26 °C)
• 蒸汽密度: 2.5 (vs air); 2.5 g/L
• 分配系数: 0.35; 0.584
• 紫外吸收波长: λ: 215 nm Amax: 1.00; λ: 230 nm Amax: 0.50; λ: 250 nm Amax: 0.20; λ: 300-350 nm Amax: 0.01
• 气味: Camphorous
• 热容: 215.37 J K^-1 mol^-1
• 标准摩尔燃烧焓 (ΔcH^o298): -2.64479–-2.64321 MJ mol^-1
• 标准摩尔生成焓 (ΔfH^o298): -360.04–-358.36 kJ mol^-1
• 标准摩尔熵 (S^o298): 189.5 J K^-1 mol^-1
• 转变温度: solidification point 25-26 °C

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: EO1925000
• 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: 1120; UN1120
• 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): 2; II
• 澳大利亚Hazchem: 2YE
• 危险公开号: 11-20-36/37; R:11-20; R11, R20, R36/37
• 安全公开号: 16-26; 9-16-46; S:9-16; S2, S9, S16, S46
• 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
• 欧盟危险品索引: 603-005-00-1
• GHS危险品标识: GHS exclamation mark; GHS flame; GHS02; GHS07
• GHS警示词: DANGER; Danger
• NFPA704:
  

  3

  1

  0
• 爆炸极限: 2.4–8.0%; 8 %
• GHS危险声明: 225, 319, 332, 335; H225-H319-H332-H335; H225-H332-H319-H335
• GHS警示性声明: 210, 261, 305+351+338; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• 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 1120 3/PG 2

产品相关信息

• 纯度: ≥98.0%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.3%; ≥99.5%; ≥99.5% (GC); ≥99.7% (GC); ≥99.8% (GC); 99%; 99.5%; 99+%
• 级别: ACS; ACS reagent; analytical standard; anhydrous; CHROMASOLV®; for HPLC; HPLC; puriss. p.a.; purum; SAJ first grade; SAJ special grade
• 包装: ampule of 1000 mg; packaged under Argon in resealable ChemSeal? bottles
• 蒸发残渣: <0.0003%; <0.0005%; ≤0.001%; ≤0.003%
• 杂质: <0.005% water; <0.01% carbonyl compounds (as HCHO); <0.050% water; ≤0.001 meq/g Titr. acid; ≤0.001% free acid (as C3H7COOH); ≤0.001% non-volatile matter; ≤0.01% carbonyl compounds (as HCHO); ≤0.01% formaldehyde; ≤0.1% water; ≤0.1% water (Karl Fischer); ≤0.5% 2-butanol
• 痕量阳离子: Al: ≤0.5 mg/kg; B: ≤0.02 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; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sn: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• 其他组分: 7% USP water
• 有效期: (limited shelf life, expiry date on the label)
• λ: H2O reference
• 线性分子式: (CH3)3COH

详细说明

DrugBank - DB03900

Drug information: experimental

Sigma Aldrich - 360538

包装
1, 6×1, 2, 4×4 L in poly bottle
20 L in steel drum
500, 6×500 mL in poly bottle

Sigma Aldrich - 449032

Application
适于作为冻干添加剂。通过蒸馏 TEBOL ® 99 制备。
包装
1 L in glass bottle
法律信息
TEBOL 注册商标 Lyondell Chemical Properties, LP

Sigma Aldrich - 471712

包装
100 mL in Sure/Seal™

Sigma Aldrich - B85927

包装
1, 4 L in poly bottle
20 L in steel drum
500 mL in poly bottle
法律信息
TEBOL 注册商标 Lyondell Chemical Properties, LP

Sigma Aldrich - 308250

包装
1, 6×1, 4×4 L in poly bottle
100 mL in poly bottle
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH

参考文献

• For preparation of the Li salt and reaction with an acid chloride as an example of a method for esterification of hindered alcohols, see: Org. Synth. Coll., 6, 259 (1988). A general method for esterification of carboxylic acids using DCC and DMAP is illustrated for t-butyl ethyl fumarate: Org. Synth. Coll., 7, 93 (1990). For use of the same combination for the preparation of t-butyl esters of N-protected amino acids, see: Org. Prep. Proced. Int., 20, 180 (1988). See also Appendix 6.