2-(13C)methoxy-2-(13C)methyl(1,2,3-13C3)propane

• ChemBase ID: 135383
• Molecular Formular: C5H12O
• Molecular Mass: 93.11145419
• Monoisotopic Mass: 93.10558919
• SMILES: [13CH3][13C]([13CH3])([13CH3])O[13CH3]
• Canonical SMILES: [13CH3]O[13C]([13CH3])([13CH3])[13CH3]
• InChI: InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3/i1+1,2+1,3+1,4+1,5+1
• InChIKey: BZLVMXJERCGZMT-CVMUNTFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^1^3C)methoxy-2-(^1^3C)methyl(1,2,3-^1^3C₃)propane
• IUPAC Traditional name: 2-(^1^3C)methoxy-2-(^1^3C)methyl(1,2,3-^1^3C₃)propane
• Synonyms: tert-Butyl methyl ether-13C5; 甲基叔丁基醚-13C5

Database IDs

• MDL Number: MFCD04118137
• PubChem SID: 162229657
• PubChem CID: 71309256

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: 0.781 g/mL at 25 °C
• Mass Shift: M+5

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 93.07 by atom % calculation
• Linear Formula: (13CH3)313CO13CH3

DETAILS

Sigma Aldrich - 600059

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.