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

• ChemBase ID: 136263
• Molecular Formular: C4H10O2
• Molecular Mass: 94.09161935
• Monoisotopic Mass: 94.08149891
• SMILES: [13CH3][13CH]([13CH]([13CH3])O)O
• Canonical SMILES: [13CH3][13CH]([13CH](O)[13CH3])O
• InChI: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/i1+1,2+1,3+1,4+1
• InChIKey: OWBTYPJTUOEWEK-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4-^1^3C₄)butane-2,3-diol
• IUPAC Traditional name: (1,2,3,4-^1^3C₄)butane-2,3-diol
• Synonyms: 2,3-Butylene glycol-13C4; 2,3-Butanediol-13C4; 2,3-丁烯乙二醇-13C4; 2,3-丁二醇-13C4

Database IDs

• MDL Number: MFCD15144884
• PubChem SID: 162230534
• PubChem CID: 71309694

CALCULATED PROPERTIES

• Acid pKa: 14.224482
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.37552902
• LogD (pH = 7.4): -0.3755291
• Log P: -0.37552902
• Molar Refractivity: 23.3912 cm^3
• Polarizability: 9.358869 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25 °C(lit.)
• Boiling Point: 183-184 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.038 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• German water hazard class: 1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 94.05 by atom % calculation
• Linear Formula: 13CH313CH(OH)13CH(OH)13CH3

DETAILS

Sigma Aldrich - 719668

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.