(1,2-13C2)octanoic acid

• ChemBase ID: 134852
• Molecular Formular: C8H16O2
• Molecular Mass: 146.19674968
• Monoisotopic Mass: 146.12173943
• SMILES: CCCCCC[13CH2][13C](=O)O
• Canonical SMILES: CCCCCC[13CH2][13C](=O)O
• InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i7+1,8+1
• InChIKey: WWZKQHOCKIZLMA-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)octanoic acid
• IUPAC Traditional name: (1,2-^1^3C₂)octanoic acid
• Synonyms: Caprylic Acid-1,2-13C2; Octanoic acid-1,2-13C2; 羊脂酸-1,2-13C2; 辛酸-1,2-13C2

Database IDs

• CAS Number: 202114-57-6
• MDL Number: MFCD01073419
• PubChem SID: 162229128; 24881368
• PubChem CID: 16217435

CALCULATED PROPERTIES

• Acid pKa: 5.192975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2191668
• LogD (pH = 7.4): 0.510514
• Log P: 2.7000334
• Molar Refractivity: 40.2756 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 °C(lit.)
• Boiling Point: 237 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.922 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 146.20 by atom % calculation
• Linear Formula: CH3(CH2)513CH213CO2H

DETAILS

Sigma Aldrich - 592056

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.