2,5-bis(13C)methylfuran

• ChemBase ID: 135909
• Molecular Formular: C6H8O
• Molecular Mass: 98.11242968
• Monoisotopic Mass: 98.06422455
• SMILES: [13CH3]c1ccc(o1)[13CH3]
• Canonical SMILES: [13CH3]c1ccc(o1)[13CH3]
• InChI: InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3/i1+1,2+1
• InChIKey: GSNUFIFRDBKVIE-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(^1^3C)methylfuran
• IUPAC Traditional name: 2,5-bis(^1^3C)methylfuran
• Synonyms: 2,5-Dimethyl-13C2-furan; 2,5-二甲基-13C2-呋喃

Database IDs

• CAS Number: 111946-46-4
• MDL Number: MFCD08702838
• PubChem SID: 162230180
• PubChem CID: 71309481

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.512614
• LogD (pH = 7.4): 1.512614
• Log P: 1.512614
• Molar Refractivity: 28.8708 cm^3
• Polarizability: 10.719257 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -62 °C(lit.)
• Boiling Point: 92-94 °C(lit.)
• Density: 0.921 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 22
• Safety Statements: 16
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 1993 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 98.11 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C4H8O

DETAILS

Sigma Aldrich - 604364

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.