pentan-1-(2H)ol

• ChemBase ID: 134905
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: OCCCCC
• Canonical SMILES: CCCCCO
• InChI: InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
• InChIKey: AMQJEAYHLZJPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentan-1-(^2H)ol
• IUPAC Traditional name: pentan-1-(^2H)ol
• Synonyms: Amyl alcohol-OD; Pentyl alcohol-d; 1-Pentanol-OD; 戊醇-OD; 正戊醇-d; 1-戊醇-d

Database IDs

• MDL Number: MFCD04118266
• PubChem SID: 162229181
• PubChem CID: 12225312

CALCULATED PROPERTIES

• Acid pKa: 16.843948
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2498906
• LogD (pH = 7.4): 1.2498906
• Log P: 1.2498906
• Molar Refractivity: 26.7359 cm^3
• Polarizability: 10.631582 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -78 °C(lit.)
• Boiling Point: 136-138 °C(lit.)
• Density: 0.820 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 89.15 by atom % calculation
• Linear Formula: CH3(CH2)3CH2OD

DETAILS

Sigma Aldrich - 615110

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.