2-[(1,2,3-13C3)propan-2-yloxy](1,2,3-13C3)propane

• ChemBase ID: 134871
• Molecular Formular: C6H14O
• Molecular Mass: 108.13068903
• Monoisotopic Mass: 108.1245941
• SMILES: [13CH3][13CH]([13CH3])O[13CH]([13CH3])[13CH3]
• Canonical SMILES: [13CH3][13CH](O[13CH]([13CH3])[13CH3])[13CH3]
• InChI: InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: ZAFNJMIOTHYJRJ-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,2,3-^1^3C₃)propan-2-yloxy](1,2,3-^1^3C₃)propane
• IUPAC Traditional name: 2-[(1,2,3-^1^3C₃)propan-2-yloxy](1,2,3-^1^3C₃)propane
• Synonyms: Isopropyl-13C6 ether; Diisopropyl-13C6 ether; 异丙醚-13C6; 二异丙醚-13C6

Database IDs

• CAS Number: 1173021-65-2
• MDL Number: MFCD08702903
• PubChem SID: 162229147
• PubChem CID: 71308954

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6713154
• LogD (pH = 7.4): 1.6713154
• Log P: 1.6713154
• Molar Refractivity: 31.3473 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: 68-69 °C(lit.)
• Flash Point: -13 °C; 8.6 °F
• Density: 0.725 g/mL at 25 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1159
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-66-67
• Safety Statements: 9-16-29-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H336
• GHS Precautionary statements: P210-P261
• RID/ADR: UN 1159 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides., Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 108.08 by atom % calculation
• Linear Formula: [(13CH3)213CH]2O

DETAILS

Sigma Aldrich - 632384

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.