(1-13C)propanoic acid

• ChemBase ID: 146037
• Molecular Formular: C3H6O2
• Molecular Mass: 75.07119484
• Monoisotopic Mass: 75.04013427
• SMILES: CC[13C](=O)O
• Canonical SMILES: CC[13C](=O)O
• InChI: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/i3+1
• InChIKey: XBDQKXXYIPTUBI-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)propanoic acid
• IUPAC Traditional name: (1-^1^3C)propanoic acid
• Synonyms: Propanoic acid-1-13C; Propionic acid-1-13C; 甲基乙酸-1-13C; 丙酸-1-13C

Database IDs

• CAS Number: 6212-69-7
• MDL Number: MFCD00002757
• PubChem SID: 162240236; 24857049
• PubChem CID: 12216717

CALCULATED PROPERTIES

• Acid pKa: 4.754671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3392157
• LogD (pH = 7.4): -2.115821
• Log P: 0.47719014
• Molar Refractivity: 17.2706 cm^3
• Polarizability: 6.8326755 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -24--23 °C(lit.)
• Boiling Point: 141 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 0.993 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3463
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 23-36-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3463 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 75.07 by atom % calculation
• Linear Formula: CH3CH213CO2H

DETAILS

Sigma Aldrich - 282448

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.