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

• ChemBase ID: 134816
• Molecular Formular: C6H14O
• Molecular Mass: 105.15272451
• Monoisotopic Mass: 105.11452958
• SMILES: CCOC([13CH3])([13CH3])[13CH3]
• Canonical SMILES: CCOC([13CH3])([13CH3])[13CH3]
• InChI: InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3/i2+1,3+1,4+1
• InChIKey: NUMQCACRALPSHD-VWNJCJTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-2-(^1^3C)methyl(1,3-^1^3C₂)propane
• IUPAC Traditional name: 2-ethoxy-2-(^1^3C)methyl(1,3-^1^3C₂)propane
• Synonyms: tert-Butyl ethyl ether-(trimethyl-13C3); 叔丁基乙醚-三甲基-13C3

Database IDs

• CAS Number: 1173023-80-7
• MDL Number: MFCD08702901
• PubChem SID: 162229092
• PubChem CID: 71308925

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(lit.)
• Flash Point: 26.6 °F; -3 °C
• Density: 0.772 g/mL at 25 °C
• Mass Shift: M+3

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 105.12 by atom % calculation
• Linear Formula: (13CH3)3COCH2CH3

DETAILS

Sigma Aldrich - 632368

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.