(2H13)hexan-1-ol

• ChemBase ID: 146378
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CCCCCCO
• Canonical SMILES: CCCCCCO
• InChI: InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
• InChIKey: ZSIAUFGUXNUGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₃)hexan-1-ol
• IUPAC Traditional name: (^2H₁₃)hexan-1-ol
• Synonyms: Hexyl-d13 alcohol; 1-Hexan-d13-ol; 己醇-d13; 正己醇-d13

Database IDs

• CAS Number: 204244-84-8
• MDL Number: MFCD00144898
• PubChem SID: 24868387; 162240576
• PubChem CID: 16212921

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: 138.2 °F; 59 °C
• Density: 0.918 g/mL at 25 °C
• Refractive Index: n20/D 1.414(lit.)
• Mass Shift: M+13

Safety Information

• UN Number: 2282
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• RID/ADR: UN 2282 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 115.00 by atom % calculation
• Linear Formula: CD3(CD2)4CD2OH

DETAILS

Sigma Aldrich - 448176

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.