(1,2,3,4-13C4)butanoic acid

• ChemBase ID: 136487
• Molecular Formular: C4H8O2
• Molecular Mass: 92.07573935
• Monoisotopic Mass: 92.06584885
• SMILES: [13CH3][13CH2][13CH2][13C](=O)O
• Canonical SMILES: [13CH3][13CH2][13CH2][13C](=O)O
• InChI: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/i1+1,2+1,3+1,4+1
• InChIKey: FERIUCNNQQJTOY-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4-^1^3C₄)butanoic acid
• IUPAC Traditional name: (1,2,3,4-^1^3C₄)butanoic acid
• Synonyms: Butanoic acid-13C4; Butyric acid-13C4; 丁酸-13C4

Database IDs

• CAS Number: 752190-79-7
• MDL Number: MFCD19105625
• PubChem SID: 162230757
• PubChem CID: 16213394

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: 1.018 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 1
• 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

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 92.04 by atom % calculation
• Linear Formula: 13CH3(13CH2)213CO2H

DETAILS

Sigma Aldrich - 723894

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.