(2-13C)acetic acid

• ChemBase ID: 134547
• Molecular Formular: C2H4O2
• Molecular Mass: 61.04461484
• Monoisotopic Mass: 61.02448421
• SMILES: [13CH3]C(=O)O
• Canonical SMILES: [13CH3]C(=O)O
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1+1
• InChIKey: QTBSBXVTEAMEQO-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^1^3C)acetic acid
• IUPAC Traditional name: (^1^3C)acetic acid
• Synonyms: Acetic acid-2-13C; Acetic acid-2-13C,d4; 乙酸-2-13C; 乙酸-2-13C,d4

Database IDs

• CAS Number: 285977-76-6; 1563-80-0
• MDL Number: MFCD00055805; MFCD00074856
• PubChem SID: 24856876; 162228823
• PubChem CID: 12220504

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 12.6437 cm^3
• Polarizability: 5.030792 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16.2 °C(lit.)
• Boiling Point: 117-118 °C(lit.)
• Flash Point: 104 °F; 40 °C
• Density: 1.066 g/mL at 25 °C; 1.136 g/mL at 25 °C
• Refractive Index: n20/D 1.372(lit.)
• Mass Shift: M+1; M+5

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2789
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-35
• Safety Statements: 23-26-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2789 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 61.04 by atom % calculation; mol wt 64.99 by atom % calculation
• Linear Formula: 13CD3CO2D; 13CH3CO2H

DETAILS

Sigma Aldrich - 577855

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.

Sigma Aldrich - 279307

Packaging
1 g in ampule
250 mg 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.