(1,2,3,4-13C4)butane-1,4-diol

• ChemBase ID: 135136
• Molecular Formular: C4H10O2
• Molecular Mass: 94.09161935
• Monoisotopic Mass: 94.08149891
• SMILES: [13CH2]([13CH2][13CH2]O)[13CH2]O
• Canonical SMILES: O[13CH2][13CH2][13CH2][13CH2]O
• InChI: InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2/i1+1,2+1,3+1,4+1
• InChIKey: WERYXYBDKMZEQL-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4-^1^3C₄)butane-1,4-diol
• IUPAC Traditional name: (1,2,3,4-^1^3C₄)butane-1,4-diol
• Synonyms: 1,4-Butanediol-13C4; 1,4-丁二醇-13C4

Database IDs

• CAS Number: 286012-95-1
• MDL Number: MFCD01075483
• PubChem SID: 162229411
• PubChem CID: 71309106

CALCULATED PROPERTIES

• 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
• Acid pKa: 15.669728
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.63135666

PROPERTIES

Physical Property

• Melting Point: 16 °C(lit.)
• Boiling Point: 230 °C(lit.)
• Flash Point: 134 °C; 273.2 °F
• Density: 1.061 g/mL at 25 °C
• Mass Shift: M+4

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: 99 atom % 13C
• Mol. Weight: mol wt 94.05 by atom % calculation
• Linear Formula: HO13CH2(13CH2)213CH2OH

DETAILS

Sigma Aldrich - 603600

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.