(2-13C)octanoic acid

• ChemBase ID: 135227
• Molecular Formular: C8H16O2
• Molecular Mass: 145.20409484
• Monoisotopic Mass: 145.11838459
• SMILES: CCCCCC[13CH2]C(=O)O
• Canonical SMILES: CCCCCC[13CH2]C(=O)O
• InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i7+1
• InChIKey: WWZKQHOCKIZLMA-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 287111-06-2
• MDL Number: MFCD01075547
• PubChem SID: 162229502
• PubChem CID: 71309161

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: 0.916 g/mL at 25 °C
• Mass Shift: M+1

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 145.21 by atom % calculation
• Linear Formula: CH3(CH2)513CH2CO2H

DETAILS

Sigma Aldrich - 591076

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.