(1-14C)heptan-1-ol

• ChemBase ID: 153460
• Molecular Formular: C7H16O
• Molecular Mass: 118.19388199
• Monoisotopic Mass: 118.12335712
• SMILES: CCCCCC[14CH2]O
• Canonical SMILES: CCCCCC[14CH2]O
• InChI: InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3/i7+2
• InChIKey: BBMCTIGTTCKYKF-WGGUOBTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^4C)heptan-1-ol
• IUPAC Traditional name: (1-^1^4C)heptan-1-ol
• Synonyms: Heptyl-1-14C alcohol; Heptanol-1-14C

Database IDs

• CAS Number: 77504-68-8
• MDL Number: MFCD00055844
• PubChem SID: 162247599; 24858920
• PubChem CID: 12225322

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1390278
• LogD (pH = 7.4): 2.1390278
• Log P: 2.1390278
• Molar Refractivity: 35.9379 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: neat
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: R; Harmful (Xn)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 20/21/22
• Safety Statements: 36
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (Radiochemical Purity, GC, HPLC)
• Extent of Labeling: 1-15 mCi per mmol
• Linear Formula: CH3(CH2)514CH2OH

DETAILS

Sigma Aldrich - 313173

Packaging
sealed ampule