2-[(1,2-13C2)ethoxy]-2-(13C)methyl(1,2,3-13C3)propane

• ChemBase ID: 135898
• Molecular Formular: C6H14O
• Molecular Mass: 108.13068903
• Monoisotopic Mass: 108.1245941
• SMILES: [13CH3][13CH2]O[13C]([13CH3])([13CH3])[13CH3]
• Canonical SMILES: [13CH3][13CH2]O[13C]([13CH3])([13CH3])[13CH3]
• InChI: InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: NUMQCACRALPSHD-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,2-^1^3C₂)ethoxy]-2-(^1^3C)methyl(1,2,3-^1^3C₃)propane
• IUPAC Traditional name: 2-[(1,2-^1^3C₂)ethoxy]-2-(^1^3C)methyl(1,2,3-^1^3C₃)propane
• Synonyms: tert-Butyl ethyl ether-13C6; 叔丁基乙醚-13C6

Database IDs

• CAS Number: 1173018-96-6
• MDL Number: MFCD12546040
• PubChem SID: 162230169
• PubChem CID: 71309473

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5353171
• LogD (pH = 7.4): 1.5353171
• Log P: 1.5353171
• Molar Refractivity: 31.5667 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: 72-73 °C
• Flash Point: -19 °C; -2.2 °F
• Density: 0.793 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1179
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/38
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319
• GHS Precautionary statements: P210-P305 + P351 + P338
• RID/ADR: UN 1179 3/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 108.07 by atom % calculation
• Linear Formula: (13CH3)313CO13CH213CH3

DETAILS

Sigma Aldrich - 704733

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.