(1,2-13C2)butanoic acid

• ChemBase ID: 146628
• Molecular Formular: C4H8O2
• Molecular Mass: 90.09042968
• Monoisotopic Mass: 90.05913917
• SMILES: CC[13CH2][13C](=O)O
• Canonical SMILES: CC[13CH2][13C](=O)O
• InChI: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/i3+1,4+1
• InChIKey: FERIUCNNQQJTOY-CQDYUVAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)butanoic acid
• IUPAC Traditional name: (1,2-^1^3C₂)butanoic acid
• Synonyms: Butanoic acid-1,2-13C2; Butyric acid-1,2-13C2; 正丁酸-1,2-13C2; 丁酸-1,2-13C2

Database IDs

• CAS Number: 286367-72-4
• MDL Number: MFCD01075496
• PubChem SID: 24872708; 162240822
• PubChem CID: 16213534

CALCULATED PROPERTIES

• Acid pKa: 4.9079223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23125745
• LogD (pH = 7.4): -1.5335919
• Log P: 0.9217588
• Molar Refractivity: 21.8716 cm^3
• Polarizability: 8.649612 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -6--3 °C(lit.)
• Boiling Point: 162 °C(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 0.986 g/mL at 25 °C
• Refractive Index: n20/D 1.3969(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2820
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2820 8/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 90.08 by atom % calculation
• Linear Formula: CH3CH213CH213CO2H

DETAILS

Sigma Aldrich - 491993

Packaging
100 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.