butane-1,4-diol

• ChemBase编号: 1722
• 分子式: C4H10O2
• 平均质量: 90.121
• 单一同位素质量: 90.06807956
• SMILES: OCCCCO
• Canonical SMILES: OCCCCO
• InChI: InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
• InChIKey: WERYXYBDKMZEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butane-1,4-diol
• IUPAC传统名: 1,4-butanediol; butanediol
• 别名: 1,4-二羟基丁烷; 丁撑二醇; 1,4-丁二醇; Additive Screening Solution 04/Fluka kit no 78374; 1,4-Butanediol solution; 1,4-Butanediol 4 M solution; 1,4-Butanediol; Tetramethylene glycol; 1,4-Butanediol; Butane-1,4-diol; 1,4-Butylene glycol; 1,4-Dihdyroxybutane; Tetramethylene 1,4-diol; 1,4-Tetramethylene glycol; 1,4-BUTANEDIOL, CERTIFIED GRADE

登记号

• CAS号: 110-63-4
• EC号: 203-786-5
• MDL号: MFCD00002968
• Beilstein号: 1633445
• PubChem SID: 160965178; 24872855; 24854421; 46506248
• PubChem CID: 8064
• CHEMBL: 171623
• Chemspider ID: 13835209
• DrugBank ID: DB01955
• 美国药典/FDA物质标识码: 7XOO2LE6G3
• 维基百科标题: 1,4-Butanediol

理论计算性质

JChem

• Acid pKa: 15.669728
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.63135666
• LogD (pH = 7.4): -0.63135666
• Log P: -0.63135666
• 摩尔折射率: 24.0636 cm^3
• 极化性: 9.358869 Å^3
• 极化表面积: 40.46 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: -0.63
• LOG S: 0.87
• 溶解度: 6.75e+02 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; Soluble in ethanol
• 熔点: 16 °C(lit.); 16°C; 19-20°C; 20.1°C
• 沸点: 229-230°C; 230 °C(lit.); 230°C; 235°C
• 闪点: 110°C; 121 °C (open cup); 134 °C; 135°C(275°F); 273.2 °F
• 自燃点: 350 °C; 385°C; 698 °F
• 密度: 1.017; 1.017 g/ml; 1.017 g/mL at 25 °C(lit.); 1.0171 g/cm^3 (20 °C)
• 折射率: 1.4460; 1.4460 (20 °C); n20/D 1.445(lit.); n20/D 1.446
• 蒸汽压: < 1 hPa @ 20 deg C
• 蒸汽密度: 3.1 (vs air); 3.1 g/L
• 分配系数: -0.88 @ 25 deg C
• 疏水性(logP): -0.83 [HANSCH,C ET AL. (1995)]

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Hygroscopic
• RTECS编号: EK0525000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22; 22-67; R:22
• 安全公开号: 23-36; 36; S:36/37/39-46
• TSCA收录: 是
• 欧盟危险品索引: not listed
• GHS危险品标识: : Acute Tox. (oral) 4; GHS07
• GHS警示词: WARNING; Warning
• NFPA704:
  

  1

  1

  0
• GHS危险声明: 302; H302; H302-H336; H336
• GHS警示性声明: 264, 270, 301+312, 330, 501; P261; P264-P270-P301+P312-P330-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); ≥99%; 99%
• 级别: purum; ReagentPlus®
• 线性分子式: HO(CH2)4OH

详细说明

DrugBank - DB01955

• Drug Groups: experimental
• References: Satta R, Dimitrijevic N, Manev H: Drosophila metabolize 1,4-butanediol into gamma-hydroxybutyric acid in vivo. Eur J Pharmacol. 2003 Jul 25;473(2-3):149-52. [Pubmed] ; Zvosec DL, Smith SW, McCutcheon JR, Spillane J, Hall BJ, Peacock EA: Adverse events, including death, associated with the use of 1,4-butanediol. N Engl J Med. 2001 Jan 11;344(2):87-94. [Pubmed] ; Poldrugo F, Snead OC 3rd: 1,4 Butanediol, gamma-hydroxybutyric acid and ethanol: relationships and interactions. Neuropharmacology. 1984 Jan;23(1):109-113. [Pubmed]
• External Links: Wikipedia

Sigma Aldrich - 240559

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

Sigma Aldrich - 493732

包装
1, 3 L in poly bottle
18 L in steel drum
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

参考文献

• Poldrugo F, Snead OC 3rd: 1,4 Butanediol, gamma-hydroxybutyric acid and ethanol: relationships and interactions. Neuropharmacology. 1984 Jan;23(1):109-113. Pubmed
• Satta R, Dimitrijevic N, Manev H: Drosophila metabolize 1,4-butanediol into gamma-hydroxybutyric acid in vivo. Eur J Pharmacol. 2003 Jul 25;473(2-3):149-52. Pubmed
• Zvosec DL, Smith SW, McCutcheon JR, Spillane J, Hall BJ, Peacock EA: Adverse events, including death, associated with the use of 1,4-butanediol. N Engl J Med. 2001 Jan 11;344(2):87-94. Pubmed