(2H8)butane-1,4-di(2H)ol

• ChemBase ID: 135748
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: C(CCO)CO
• 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: (^2H₈)butane-1,4-di(^2H)ol
• IUPAC Traditional name: (^2H₈)butane-1,4-di(^2H)ol
• Synonyms: 1,4-Butanediol-d10; 1,4-丁二醇-d10

Database IDs

• CAS Number: 71760-76-4
• MDL Number: MFCD00142547
• PubChem SID: 162230021
• PubChem CID: 2724854

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: 9.497826 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 230 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.128 g/mL at 25 °C (est.)(lit.)
• Mass Shift: M+10

Safety Information

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

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 99.98 by atom % calculation
• Linear Formula: DOCD2(CD2)2CD2OD

DETAILS

Sigma Aldrich - 593826

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.