(1,2-13C2)hexanoic acid

• ChemBase ID: 134673
• Molecular Formular: C6H12O2
• Molecular Mass: 118.14358968
• Monoisotopic Mass: 118.0904393
• SMILES: CCCC[13CH2][13C](=O)O
• Canonical SMILES: CCCC[13CH2][13C](=O)O
• InChI: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/i5+1,6+1
• InChIKey: FUZZWVXGSFPDMH-MPOCSFTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)hexanoic acid
• IUPAC Traditional name: (1,2-^1^3C₂)hexanoic acid
• Synonyms: Caproic acid-1,2-13C2; Hexanoic acid-1,2-13C2; 羊油酸-1,2-13C2; 己酸-1,2-13C2

Database IDs

• CAS Number: 58454-02-7
• MDL Number: MFCD01075596
• PubChem SID: 162228949
• PubChem CID: 71308856

CALCULATED PROPERTIES

• Acid pKa: 5.090214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2586634
• LogD (pH = 7.4): -0.47558397
• Log P: 1.8108962
• Molar Refractivity: 31.0736 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3 °C(lit.)
• Boiling Point: 202-203 °C(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 0.943 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2829
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2829 8/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 118.13 by atom % calculation
• Linear Formula: CH3(CH2)313CH213CO2H

DETAILS

Sigma Aldrich - 587877

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.