(2H17)octan-1-(2H)ol

• ChemBase ID: 134981
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCCCCCCO
• Canonical SMILES: CCCCCCCCO
• InChI: InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
• InChIKey: KBPLFHHGFOOTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₇)octan-1-(^2H)ol
• IUPAC Traditional name: (^2H₁₇)octan-1-(^2H)ol
• Synonyms: Capryl alcohol-d18; 1-Octanol-d18; 正辛醇-d18; 1-辛醇-d18

Database IDs

• CAS Number: 69974-54-5
• MDL Number: MFCD04118271
• PubChem SID: 162229256
• PubChem CID: 12215303

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5835967
• LogD (pH = 7.4): 2.5835967
• Log P: 2.5835967
• Molar Refractivity: 40.5389 cm^3
• Polarizability: 16.166618 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -15 °C(lit.)
• Boiling Point: 196 °C(lit.)
• Flash Point: 176 °F; 80 °C
• Density: 0.940 g/mL at 25 °C
• Mass Shift: M+18

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 147.98 by atom % calculation
• Linear Formula: CD3(CD2)7OD

DETAILS

Sigma Aldrich - 615285

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.