(2H17)octan-1-ol

• ChemBase ID: 145951
• 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-ol
• IUPAC Traditional name: (^2H₁₇)octan-1-ol
• Synonyms: Capryl-d17 alcohol; Octyl-d17 alcohol; 1-Octan-d17-ol; 伯辛醇-d17; 正辛醇-d17; 1-辛-d17-醇

Database IDs

• CAS Number: 153336-13-1
• MDL Number: MFCD00144995
• PubChem SID: 24868394; 162240151
• PubChem CID: 16212925

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: 16.091919 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: 177.8 °F; 81 °C
• Density: 0.936 g/mL at 25 °C
• Refractive Index: n20/D 1.426(lit.)
• Mass Shift: M+17

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3082
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 3082 9/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 146.99 by atom % calculation
• Linear Formula: CD3(CD2)6CD2OH

DETAILS

Sigma Aldrich - 448222

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.