2-methoxy-2-(13C)methyl(1,3-13C2)propane

• ChemBase ID: 135529
• Molecular Formular: C5H12O
• Molecular Mass: 91.12614451
• Monoisotopic Mass: 91.09887952
• SMILES: COC([13CH3])([13CH3])[13CH3]
• Canonical SMILES: COC([13CH3])([13CH3])[13CH3]
• InChI: InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3/i1+1,2+1,3+1
• InChIKey: BZLVMXJERCGZMT-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-(^1^3C)methyl(1,3-^1^3C₂)propane
• IUPAC Traditional name: 2-methoxy-2-(^1^3C)methyl(1,3-^1^3C₂)propane
• Synonyms: tert-Butyl-13C3 methyl ether; 甲基叔丁基醚-13C3

Database IDs

• CAS Number: 1173023-78-3
• MDL Number: MFCD09842688
• PubChem SID: 162229803
• PubChem CID: 71309294

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
• Flash Point: -27.4 °F; -33 °C
• Density: 0.765 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2398
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38
• Safety Statements: 9-16-24
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315
• GHS Precautionary statements: P210
• RID/ADR: UN 2398 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 91.10 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C2H12O

DETAILS

Sigma Aldrich - 666726

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.