6-hydroxy(1,2,3,4,5,6-13C6)hexanoic acid

• ChemBase ID: 136588
• Molecular Formular: C6H12O3
• Molecular Mass: 138.11360903
• Monoisotopic Mass: 138.09877327
• SMILES: [13CH2]([13CH2][13CH2][13C](=O)O)[13CH2][13CH2]O
• Canonical SMILES: O[13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O
• InChI: InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: IWHLYPDWHHPVAA-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy(1,2,3,4,5,6-^1^3C₆)hexanoic acid
• IUPAC Traditional name: 6-hydroxy(1,2,3,4,5,6-^1^3C₆)hexanoic acid
• Synonyms: 6-Hydroxycaproic acid-13C6; 6-Hydroxyhexanoic acid-13C6

Database IDs

• MDL Number: MFCD20264894
• PubChem SID: 162230858
• PubChem CID: 71309930

CALCULATED PROPERTIES

• Acid pKa: 4.710102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48017836
• LogD (pH = 7.4): -2.2578797
• Log P: 0.3742175
• Molar Refractivity: 33.0023 cm^3
• Polarizability: 12.974418 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 138.05 by atom % calculation
• Linear Formula: HO(13CH2)513COOH

DETAILS

Sigma Aldrich - 750875

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.