acetaldehyde

• ChemBase ID: 106247
• Molecular Formular: C2H4O
• Molecular Mass: 44.05256
• Monoisotopic Mass: 44.02621475
• SMILES: CC=O
• Canonical SMILES: CC=O
• InChI: InChI=1S/C2H4O/c1-2-3/h2H,1H3
• InChIKey: IKHGUXGNUITLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetaldehyde; (1,2,2,2-^2H₄)acetaldehyde
• IUPAC Traditional name: acetaldehyde; (1,2,2,2-^2H₄)acetaldehyde
• Synonyms: Tetradeuteroacetaldehyde; Acetaldehyde-d4; ACETALDEHYDE-D₄; Acetic Aldehyde-d4; Ethanal-d4; Ethyl Aldehyde-d4; Perdeuteroacetaldehyde; Acetaldehyde-d4; 氘代乙醛; 乙醛-d4

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 14.504691
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.38196197
• LogD (pH = 7.4): -0.381962
• Log P: -0.38196197
• Molar Refractivity: 11.7183 cm^3
• Polarizability: 4.4962726 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -125 °C(lit.)
• Boiling Point: 21 °C(lit.)
• Flash Point: -40 °C; -40 °F
• Auto Ignition Point: 347 °F
• Density: 0.856 g/mL at 25 °C
• Refractive Index: n20/D 1.3321(lit.)
• Vapor Pressure: 14.05 psi ( 20 °C)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Highly flammable (F+); Harmful (Xn)
• UN Number: 1089
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 12-36/37-40
• Safety Statements: 16-33-36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H319-H335-H351
• GHS Precautionary statements: P210-P261-P281-P305 + P351 + P338
• RID/ADR: UN 1089 3/PG 1
• Storage Temperature: -20°C

Product Information

• Purity: 99%
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 48.04 by atom % calculation
• Linear Formula: CD3CDO

DETAILS

MP Biomedicals - 02521259

(CD₃CDO)
Purity: 99% D atom

Sigma Aldrich - 176567

Packaging
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.

REFERENCES

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