(2,2-2H2)hexanoic acid

• ChemBase ID: 137525
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C(CCCC)C(=O)O
• Canonical SMILES: CCCCCC(=O)O
• InChI: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
• InChIKey: FUZZWVXGSFPDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-^2H₂)hexanoic acid
• IUPAC Traditional name: (2,2-^2H₂)hexanoic acid
• Synonyms: Caproic acid-2,2-d2; Hexanoic acid-2,2-d2; 羊油酸-2,2-d2; 己酸-2,2-d2

Database IDs

• CAS Number: 55320-65-5
• MDL Number: MFCD00144448
• PubChem SID: 162231787; 24872345
• PubChem CID: 12222595

CALCULATED PROPERTIES

• Acid pKa: 5.090214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2586634
• LogD (pH = 7.4): -0.47558397
• Log P: 1.8108962
• Molar Refractivity: 31.0736 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3 °C(lit.)
• Boiling Point: 202-203 °C(lit.)
• Density: 0.943 g/mL at 25 °C
• Refractive Index: n20/D 1.416(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2829
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 23/24-34
• Safety Statements: 23-26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H314-H331
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2829 8/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 118.16 by atom % calculation
• Linear Formula: CH3(CH2)3CD2CO2H

DETAILS

Sigma Aldrich - 489719

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.