2-methoxy-2-(13C)methyl(2-13C)propane

• ChemBase ID: 135840
• Molecular Formular: C5H12O
• Molecular Mass: 90.13348968
• Monoisotopic Mass: 90.09552468
• SMILES: C[13C](C)([13CH3])OC
• Canonical SMILES: CO[13C](C)(C)[13CH3]
• InChI: InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3/i1+1,5+1
• InChIKey: BZLVMXJERCGZMT-AEGZSVGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-(^1^3C)methyl(2-^1^3C)propane
• IUPAC Traditional name: 2-methoxy-2-(^1^3C)methyl(2-^1^3C)propane
• Synonyms: tert-Butyl-1,2-13C2 methyl ether; 甲基叔丁基醚-1,2-13C2

Database IDs

• MDL Number: MFCD08702837
• PubChem SID: 162230111
• PubChem CID: 71309433

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1785091
• LogD (pH = 7.4): 1.1785091
• Log P: 1.1785091
• Molar Refractivity: 26.8181 cm^3
• Polarizability: 10.631582 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-56 °C(lit.)
• Density: 0.757 g/mL at 25 °C
• Mass Shift: M+2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 90.12 by atom % calculation
• Linear Formula: 13CH313C(CH3)2OCH3

DETAILS

Sigma Aldrich - 604356

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.