2-(2H5)ethyl(2H10)hexanoic acid

• ChemBase ID: 135918
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCCC(C(=O)O)CC
• Canonical SMILES: CCCCC(C(=O)O)CC
• InChI: InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
• InChIKey: OBETXYAYXDNJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₅)ethyl(^2H₁₀)hexanoic acid
• IUPAC Traditional name: 2-(^2H₅)ethyl(^2H₁₀)hexanoic acid
• Synonyms: 2-Ethylcaproic-d15 acid; 2-Ethylhexanoic-d15 acid; 2-乙基己酸-d15; 异辛酸-d15

Database IDs

• CAS Number: 352431-38-0
• MDL Number: MFCD01317419
• PubChem SID: 162230189
• PubChem CID: 71309490

CALCULATED PROPERTIES

• Acid pKa: 5.144522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2845745
• LogD (pH = 7.4): 0.563084
• Log P: 2.7984512
• Molar Refractivity: 40.2491 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228 °C
• Flash Point: 114 °C; 237.2 °F
• Density: 0.996 g/mL at 25 °C
• Mass Shift: M+15

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 63
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H361
• GHS Precautionary statements: P281

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 159.00 by atom % calculation
• Linear Formula: CD3(CD2)3CD(C2D5)CO2H

DETAILS

Sigma Aldrich - 710709

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.