(2,2-2H2)propanal

• ChemBase ID: 134803
• Molecular Formular: C3H6O
• Molecular Mass: 58.07914
• Monoisotopic Mass: 58.04186481
• SMILES: C(C)C=O
• Canonical SMILES: CCC=O
• InChI: InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
• InChIKey: NBBJYMSMWIIQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-^2H₂)propanal
• IUPAC Traditional name: (2,2-^2H₂)propanal
• Synonyms: Propionaldehyde-2,2-d2; 丙醛-2,2-d2

Database IDs

• CAS Number: 39493-21-5
• MDL Number: MFCD01074335
• PubChem SID: 162229079
• PubChem CID: 12201346

CALCULATED PROPERTIES

• Acid pKa: 15.09236
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3185739
• LogD (pH = 7.4): 0.31857386
• Log P: 0.3185739
• Molar Refractivity: 16.3452 cm^3
• Polarizability: 6.329682 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -81 °C(lit.)
• Boiling Point: 46-50 °C(lit.)
• Flash Point: -16.6 °F; -27 °C
• Density: 0.832 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1275
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 9-16-29
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1275 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 60.09 by atom % calculation
• Linear Formula: CH3CD2CHO

DETAILS

Sigma Aldrich - 588113

Packaging
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.