(2H5)prop-2-en-1-(2H)ol

• ChemBase ID: 135339
• Molecular Formular: C3H6O
• Molecular Mass: 58.07914
• Monoisotopic Mass: 58.04186481
• SMILES: C=CCO
• 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: (^2H₅)prop-2-en-1-(^2H)ol
• IUPAC Traditional name: (^2H₅)prop-2-en-1-(^2H)ol
• Synonyms: Allyl alcohol-d6; 丙烯醇-d6

Database IDs

• CAS Number: 1173018-56-8
• MDL Number: MFCD04118262
• PubChem SID: 162229613
• PubChem CID: 21365460

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.)
• Flash Point: 22 °C; 71.6 °F
• Density: 0.941 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1098
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 10-23/24/25-36/37/38-50
• Safety Statements: 36/37/39-38-45-61
• GHS Pictograms: GHS02; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H315-H319-H331-H335-H400
• GHS Precautionary statements: P210-P261-P273-P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 1098 6.1/PG 1

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 64.00 by atom % calculation
• Linear Formula: CD2=CDCD2OD

DETAILS

Sigma Aldrich - 614629

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.