(1,2-13C2)decanoic acid

• ChemBase ID: 134750
• Molecular Formular: C10H20O2
• Molecular Mass: 174.24990968
• Monoisotopic Mass: 174.15303956
• SMILES: CCCCCCCC[13CH2][13C](=O)O
• Canonical SMILES: CCCCCCCC[13CH2][13C](=O)O
• InChI: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/i9+1,10+1
• InChIKey: GHVNFZFCNZKVNT-OJJJIBSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)decanoic acid
• IUPAC Traditional name: (1,2-^1^3C₂)decanoic acid
• Synonyms: Capric acid-1,2-13C2; Decanoic acid-1,2-13C2; 1-Decanoic Acid-13C2; 1-Nonanecarboxylic Acid-13C2; Capric Acid-13C2; Caprinic Acid-13C2; Caprynic Acid-13C2; Decoic Acid-13C2; Decylic Acid-13C2; Emery 659-13C2; Lunac 10-95-13C2; Lunac 10-98-13C2; Lunac 10-98E-13C2; NAA 102-13C2; NSC 5025-13C2; Prifac 2906-13C2; Prifac 296-13C2; n-Capric Acid-13C2; n-Decanoic Acid-13C2; n-Decoic Acid-13C2; n-Decylic Acid-13C2; Decanoic Acid-1,2-13C2; 羊蜡酸-1,2-13C2; 癸酸-1,2-13C2

Database IDs

• CAS Number: 287111-30-2
• MDL Number: MFCD01075563
• PubChem SID: 162229026; 24881191
• PubChem CID: 16217385

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9333653
• LogD (pH = 7.4): 1.1742302
• Log P: 3.5891707
• Molar Refractivity: 49.4776 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32 °C(lit.)
• Boiling Point: 268-270 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.903 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 174.24 by atom % calculation
• Linear Formula: CH3(CH2)713CH213CO2H

DETAILS

Sigma Aldrich - 587818

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.

Toronto Research Chemicals - D212527

Labelled Decanoic Acid (D212525). Decanoic acid is used in manufacturing of esters for artificial fruit flavors and perfumes.

REFERENCES

• Oro, L., et al.: Acta Pharmacol. Toxicol., 18, 141 (1961)