(1-13C)acetic acid

• ChemBase编号: 149679
• 分子式: C2H4O2
• 平均质量: 61.04461484
• 单一同位素质量: 61.02448421
• SMILES: C[13C](=O)O
• Canonical SMILES: C[13C](=O)O
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i2+1
• InChIKey: QTBSBXVTEAMEQO-VQEHIDDOSA-N

名称和登记号

名称

• IUPAC标准名: (1-^1^3C)acetic acid
• IUPAC传统名: (^1^3C)acetic acid
• 别名: 乙酸-1-13C,d4; 乙酸-1-13C; Acetic acid-1-13C,d4; Acetic acid-1-13C

登记号

• CAS号: 63459-47-2; 1563-79-7
• MDL号: MFCD00074859; MFCD00037366
• Beilstein号: 1699486
• PubChem SID: 162243842; 24856874; 24857952
• PubChem CID: 10153982

理论计算性质

• Acid pKa: 4.54344
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• 摩尔折射率: 12.6437 cm^3
• 极化性: 5.030792 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16.2 °C(lit.)
• 沸点: 117-118 °C(lit.)
• 闪点: 104 °F; 40 °C
• 自燃点: 800 °F
• 密度: 1.066 g/mL at 25 °C; 1.136 g/mL at 25 °C
• 折射率: n20/D 1.3715(lit.); n20/D 1.372(lit.)
• 蒸汽压: 11.4 mmHg ( 20 °C)
• 蒸汽密度: 2.07 (vs air)
• 质量偏移: M+1; M+5

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 2789
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 10-35
• 安全公开号: 23-26-45; 26-36/37/39-45
• GHS危险品标识: GHS02; GHS05
• GHS警示词: Danger
• 爆炸极限: 16 %
• GHS危险声明: H226-H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2789 8/PG 2

产品相关信息

• 同位素纯度: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 61.04 by atom % calculation; mol wt 65.02 by atom % calculation
• 线性分子式: CD313CO2D; CH313CO2H

详细说明

Sigma Aldrich - 298034

包装
1 g in ampule
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 - 279285

包装
1 g in ampule
250 mg in ampule
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.