(1-13C)propanal

• ChemBase ID: 135237
• Molecular Formular: C3H6O
• Molecular Mass: 59.07179484
• Monoisotopic Mass: 59.04521965
• SMILES: CC[13CH]=O
• Canonical SMILES: CC[13CH]=O
• InChI: InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3/i3+1
• InChIKey: NBBJYMSMWIIQGU-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)propanal
• IUPAC Traditional name: (1-^1^3C)propanal
• Synonyms: Propionaldehyde-1-13C; 丙醛-1-13C

Database IDs

• CAS Number: 106588-67-4
• MDL Number: MFCD01075491
• PubChem SID: 162229512
• PubChem CID: 71309167

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: 0.819 g/mL at 25 °C
• Mass Shift: M+1

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

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 59.07 by atom % calculation
• Linear Formula: CH3CH213CHO

DETAILS

Sigma Aldrich - 603813

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.