[dimethyl(2H3)-1,3-dioxolan-4-yl](2H2)methanol

• ChemBase ID: 135020
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C1C(OC(O1)(C)C)CO
• Canonical SMILES: OCC1COC(O1)(C)C
• InChI: InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
• InChIKey: RNVYQYLELCKWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [dimethyl(^2H₃)-1,3-dioxolan-4-yl](^2H₂)methanol
• IUPAC Traditional name: [dimethyl(^2H₃)-1,3-dioxolan-4-yl](^2H₂)methanol
• Synonyms: DL-Isopropylideneglycerol-1,1,2,3,3-d5; DL-异亚丙基甘油-1,1,2,3,3-d5

Database IDs

• MDL Number: MFCD04118261
• PubChem SID: 162229295
• PubChem CID: 71309036

CALCULATED PROPERTIES

• Acid pKa: 14.596533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13658941
• LogD (pH = 7.4): -0.13658944
• Log P: -0.13658941
• Molar Refractivity: 32.7231 cm^3
• Polarizability: 13.110614 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188-189 °C
• Density: 1.103 g/mL at 25 °C
• Mass Shift: M+5

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 137.10 by atom % calculation
• Empirical Formula (Hill Notation): C6D5H7O3

DETAILS

Sigma Aldrich - 614599

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.