(2H19)decanoic acid

• ChemBase ID: 137432
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCC(=O)O
• InChI: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
• InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₉)decanoic acid
• IUPAC Traditional name: (^2H₁₉)decanoic acid
• Synonyms: Capric acid-d19,OH; Decanoic-d19 acid; 羊蜡酸-d19,OH; 癸酸-d19

Database IDs

• CAS Number: 88170-22-3
• MDL Number: MFCD00144049
• PubChem SID: 24872414; 162231695
• PubChem CID: 16213405

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: 0.991 g/mL at 25 °C
• Mass Shift: M+19

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: 98 atom % D
• Mol. Weight: mol wt 191.19 by atom % calculation
• Linear Formula: CD3(CD2)8CO2H

DETAILS

Sigma Aldrich - 488666

Packaging
Packaged in ampules
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.