(2,2,3,3-2H4)butane-1,4-diol

• ChemBase ID: 137228
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: C(CO)CCO
• Canonical SMILES: OCCCCO
• InChI: InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
• InChIKey: WERYXYBDKMZEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,3,3-^2H₄)butane-1,4-diol
• IUPAC Traditional name: (2,2,3,3-^2H₄)butane-1,4-diol
• Synonyms: 1,4-Butanediol-2,2,3,3-d4; 1,4-丁二醇-2,2,3,3-d4

Database IDs

• CAS Number: 38274-25-8
• MDL Number: MFCD00002969
• PubChem SID: 24856335; 162231493
• PubChem CID: 12218980

CALCULATED PROPERTIES

• Acid pKa: 15.669728
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.63135666
• LogD (pH = 7.4): -0.63135666
• Log P: -0.63135666
• Molar Refractivity: 24.0636 cm^3
• Polarizability: 9.358869 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 °C(lit.)
• Boiling Point: 230 °C(lit.)
• Flash Point: 134 °C; 273.2 °F
• Density: 1.062 g/mL at 25 °C
• Refractive Index: n20/D 1.4452(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-67
• Safety Statements: 23-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H336
• GHS Precautionary statements: P261

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 94.07 by atom % calculation
• Linear Formula: HOCH2(CD2)2CH2OH

DETAILS

Sigma Aldrich - 269557

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.