(2,2,2-2H3)acetaldehyde

• ChemBase ID: 145819
• 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: (2,2,2-^2H₃)acetaldehyde
• IUPAC Traditional name: (2,2,2-^2H₃)acetaldehyde
• Synonyms: Acetaldehyde-2,2,2-d3; 乙醛-2,2,2-d3

Database IDs

• CAS Number: 19901-15-6
• MDL Number: MFCD00084102
• PubChem SID: 24872303; 162240021
• PubChem CID: 140625

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: -29.2 °F; -34 °C
• Density: 0.838 g/mL at 25 °C
• Refractive Index: n20/D 1.332(lit.)
• Mass Shift: M+3

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

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 47.04 by atom % calculation
• Linear Formula: CD3CHO

DETAILS

Sigma Aldrich - 487767

Packaging
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.