prop-2-en-1-(2H)ol

• ChemBase ID: 135985
• Molecular Formular: C3H6O
• Molecular Mass: 58.07914
• Monoisotopic Mass: 58.04186481
• SMILES: OCC=C
• Canonical SMILES: OCC=C
• InChI: InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
• InChIKey: XXROGKLTLUQVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-(^2H)ol
• IUPAC Traditional name: prop-2-en-1-(^2H)ol
• Synonyms: Allyl alcoh(ol-d); 单氘代丙烯醇

Database IDs

• MDL Number: MFCD00143572
• PubChem SID: 162230256
• PubChem CID: 71309525

CALCULATED PROPERTIES

• Acid pKa: 16.164537
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.21267276
• LogD (pH = 7.4): 0.21267276
• Log P: 0.21267276
• Molar Refractivity: 17.424 cm^3
• Polarizability: 6.705122 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -129 °C(lit.)
• Boiling Point: 96-98 °C(lit.)
• Density: 0.869 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 59.08 by atom % calculation
• Linear Formula: CH2=CHCH2OD

DETAILS

Sigma Aldrich - 615013

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.