(1,2,3-13C3)propane-1,2,3-triol

• ChemBase编号: 136075
• 分子式: C3H8O3
• 平均质量: 95.07178451
• 单一同位素质量: 95.05740863
• SMILES: [13CH2]([13CH]([13CH2]O)O)O
• Canonical SMILES: O[13CH2][13CH]([13CH2]O)O
• InChI: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2/i1+1,2+1,3+1
• InChIKey: PEDCQBHIVMGVHV-VMIGTVKRSA-N

名称和登记号

名称

• IUPAC标准名: (1,2,3-^1^3C₃)propane-1,2,3-triol
• IUPAC传统名: (1,2,3-^1^3C₃)propane-1,2,3-triol
• 别名: 甘油-13C3; 甘油-13C3,d8; 1,2,3-Propanetriol-13C3; 13C Labeled glycerol; Glycerin-13C3; Glycerol-13C3; Glycerol-13C3, d8

登记号

• CAS号: 63346-81-6
• MDL号: MFCD00083975; MFCD09265039
• PubChem SID: 24884824; 162230346; 24872486
• PubChem CID: 16213438

理论计算性质

• Acid pKa: 13.605499
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.839014
• LogD (pH = 7.4): -1.8390143
• Log P: -1.839014
• 摩尔折射率: 20.5161 cm^3
• 极化性: 8.232059 Å^3
• 极化表面积: 60.69 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

• 熔点: 20 °C; 20 °C(lit.)
• 沸点: 182 °C; 182 °C(lit.)
• 闪点: 160 °C; 320 °F
• 密度: 1.302 g/mL at 25 °C; 1.409 g/mL at 25 °C
• 折射率: n20/D 1.474(lit.)
• 质量偏移: M+11; M+3

安全信息

• 德国WGK号: 1
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338

产品相关信息

• 同位素纯度: 98 atom % D; 99 atom % 13C
• 适用性: S & P tested
• Mol. Weight: mol wt 102.93 by atom % calculation; mol wt 95.07 by atom % calculation
• 线性分子式: (DO13CD2)213CDOD; (HO13CH2)213CHOH

详细说明

Sigma Aldrich - 660701

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 489476

包装
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 669024

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.