(1,2,3,4,5,6-13C6)hexan-1-ol

• ChemBase ID: 134683
• Molecular Formular: C6H14O
• Molecular Mass: 108.13068903
• Monoisotopic Mass: 108.1245941
• SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2]O
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2]O
• InChI: InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: ZSIAUFGUXNUGDI-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)hexan-1-ol
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)hexan-1-ol
• Synonyms: Hexyl-13C6 alcohol; 1-Hexanol-13C6; 己醇-13C6; 正己醇-13C6

Database IDs

• CAS Number: 286013-16-9
• MDL Number: MFCD01075490
• PubChem SID: 162228959
• PubChem CID: 71308863

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6944593
• LogD (pH = 7.4): 1.6944593
• Log P: 1.6944593
• Molar Refractivity: 31.3369 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -52 °C(lit.)
• Boiling Point: 156.5 °C(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.861 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2282
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 2282 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 108.13 by atom % calculation
• Linear Formula: 13CH3(13CH2)413CH2OH

DETAILS

Sigma Aldrich - 588768

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.