acetaldehyde

• ChemBase编号: 106247
• 分子式: C2H4O
• 平均质量: 44.05256
• 单一同位素质量: 44.02621475
• SMILES: CC=O
• Canonical SMILES: CC=O
• InChI: InChI=1S/C2H4O/c1-2-3/h2H,1H3
• InChIKey: IKHGUXGNUITLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: acetaldehyde; (1,2,2,2-^2H₄)acetaldehyde
• IUPAC传统名: acetaldehyde; (1,2,2,2-^2H₄)acetaldehyde
• 别名: 氘代乙醛; 乙醛-d4; Tetradeuteroacetaldehyde; Acetaldehyde-d4; ACETALDEHYDE-D₄; Acetic Aldehyde-d4; Ethanal-d4; Ethyl Aldehyde-d4; Perdeuteroacetaldehyde; Acetaldehyde-d4

登记号

• CAS号: 1632-89-9
• MDL号: MFCD00044230
• Beilstein号: 1743039
• PubChem SID: 24850585; 162092985
• PubChem CID: 123124

理论计算性质

• Acid pKa: 14.504691
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.38196197
• LogD (pH = 7.4): -0.381962
• Log P: -0.38196197
• 摩尔折射率: 11.7183 cm^3
• 极化性: 4.4962726 Å^3
• 极化表面积: 17.07 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: -125 °C(lit.)
• 沸点: 21 °C(lit.)
• 闪点: -40 °C; -40 °F
• 自燃点: 347 °F
• 密度: 0.856 g/mL at 25 °C
• 折射率: n20/D 1.3321(lit.)
• 蒸汽压: 14.05 psi ( 20 °C)
• 质量偏移: M+4

安全信息

• 欧盟危险性物质标志: 高度易燃性(Highly flammable) (F+); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1089
• 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): 1
• 危险公开号: 12-36/37-40
• 安全公开号: 16-33-36/37
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H224-H319-H335-H351
• GHS警示性声明: P210-P261-P281-P305 + P351 + P338
• RID/ADR: UN 1089 3/PG 1
• 保存温度: -20°C

产品相关信息

• 纯度: 99%
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 48.04 by atom % calculation
• 线性分子式: CD3CDO

详细说明

MP Biomedicals - 02521259

(CD₃CDO)
Purity: 99% D atom

Sigma Aldrich - 176567

包装
1, 5 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.

Toronto Research Chemicals - A132602

Labelled acetaldehyde used as a derivatizing agent in the measurement of endogenous epinephrine and norepinephrine in human plasma. It is also used to label the amine groups on biogenic monoamine neurotransmitters for simultaneous panel determination.

参考文献

• Zhang, G. et al.: J. Chrom. B Anal. Technol. Biomed. Life Sci., 895, 186 (2012)
• Ji, C. et al.: Anal. Chem., 80, 9195 (2012)