2-methoxy-2-(13C)methyl(1,4-13C2)butane

• ChemBase ID: 134815
• Molecular Formular: C6H14O
• Molecular Mass: 105.15272451
• Monoisotopic Mass: 105.11452958
• SMILES: COC([13CH3])([13CH3])C[13CH3]
• Canonical SMILES: [13CH3]CC(OC)([13CH3])[13CH3]
• InChI: InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3/i1+1,2+1,3+1
• InChIKey: HVZJRWJGKQPSFL-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-(^1^3C)methyl(1,4-^1^3C₂)butane
• IUPAC Traditional name: 2-methoxy-2-(^1^3C)methyl(1,4-^1^3C₂)butane
• Synonyms: tert-Amyl-13C3 methyl ether; 叔戊基-13C3 甲酯

Database IDs

• CAS Number: 1173023-77-2
• MDL Number: MFCD08702902
• PubChem SID: 162229091
• PubChem CID: 71308924

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7010314
• LogD (pH = 7.4): 1.7010314
• Log P: 1.7010314
• Molar Refractivity: 31.3421 cm^3
• Polarizability: 12.476034 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-86 °C(lit.)
• Flash Point: 19.4 °F; -7 °C
• Density: 0.815 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-67
• Safety Statements: 9-16-23-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H336
• GHS Precautionary statements: P210-P261
• RID/ADR: UN 3271 3/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 105.13 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C3H14O

DETAILS

Sigma Aldrich - 632376

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.