(2H11)hexanoic acid

• ChemBase ID: 146604
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCCCCC(=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: (^2H₁₁)hexanoic acid
• IUPAC Traditional name: (^2H₁₁)hexanoic acid
• Synonyms: Caproic acid-d11,OH; Hexanoic-d11 acid; 羊油酸-d11,OH; 己酸-d11

Database IDs

• CAS Number: 95348-44-0
• MDL Number: MFCD00144449
• PubChem SID: 162240798; 24868386
• PubChem CID: 16212920

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.)
• Flash Point: 102 °C; 215.6 °F
• Density: 1.015 g/mL at 25 °C
• Refractive Index: n20/D 1.412(lit.)
• Mass Shift: M+11

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2829
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-23/24-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-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 127.01 by atom % calculation
• Linear Formula: CD3(CD2)4CO2H

DETAILS

Sigma Aldrich - 448168

Packaging
1 g in ampule
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.