(2S,3S)-butane-2,3-diol

• ChemBase编号: 149267
• 分子式: C4H10O2
• 平均质量: 90.121
• 单一同位素质量: 90.06807956
• SMILES: C[C@@H]([C@H](C)O)O
• Canonical SMILES: C[C@@H]([C@@H](O)C)O
• InChI: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1
• InChIKey: OWBTYPJTUOEWEK-IMJSIDKUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-butane-2,3-diol
• IUPAC传统名: (S,S)-butane-2,3-diol
• 别名: (2S,3S)-(+)-2,3-丁二醇; (S,S)-2,3-丁二醇; L-(+)-2,3-丁二醇; (2S,3S)-(+)-2,3-Butanediol; (S,S)-2,3-Butanediol; L-(+)-2,3-Butanediol

登记号

• CAS号: 19132-06-0
• MDL号: MFCD00063648
• Beilstein号: 1718899
• PubChem SID: 24858085; 162243435; 24851388
• PubChem CID: 439888

理论计算性质

• Acid pKa: 14.224482
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.37552902
• LogD (pH = 7.4): -0.3755291
• Log P: -0.37552902
• 摩尔折射率: 23.3912 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: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 177-179 °C(lit.); 179-182 °C(lit.)
• 闪点: 185 °F; 85 °C
• 密度: 0.987 g/mL at 25 °C(lit.); 0.992 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.433; n20/D 1.433(lit.)
• 比旋光度: [α]20/D +13±1°, neat; [α]20/D +13°, neat

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0%; ≥97.0% (sum of enantiomers, GC); 97%
• 级别: for chiral derivatization
• 光学纯度: ee: 99% (GLC); enantiomeric ratio: ≥99:1 (GC)
• 线性分子式: CH3CH(OH)CH(OH)CH3
• Empirical Formula (Hill Notation): C4H10O2

详细说明

Sigma Aldrich - 300349

包装
1, 5 g in glass bottle
500 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 300349.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.