(1-13C)decanoic acid

• ChemBase ID: 146671
• Molecular Formular: C10H20O2
• Molecular Mass: 173.25725484
• Monoisotopic Mass: 173.14968472
• SMILES: CCCCCCCCC[13C](=O)O
• Canonical SMILES: CCCCCCCCC[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)/i10+1
• InChIKey: GHVNFZFCNZKVNT-DETAZLGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)decanoic acid
• IUPAC Traditional name: (1-^1^3C)decanoic acid
• Synonyms: Capric acid-1-13C; Decanoic acid-1-13C; 羊蜡酸-1-13C; 癸酸-1-13C

Database IDs

• CAS Number: 84600-66-8
• MDL Number: MFCD00083932
• PubChem SID: 24872413; 162240864
• PubChem CID: 12209363

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

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

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 173.26 by atom % calculation
• Linear Formula: CH3(CH2)813CO2H

DETAILS

Sigma Aldrich - 488658

Packaging
1 g in glass bottle
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.