[diethoxy(13C)methoxy]ethane

• ChemBase ID: 134874
• Molecular Formular: C7H16O3
• Molecular Mass: 149.19279484
• Monoisotopic Mass: 149.11329921
• SMILES: CCO[13CH](OCC)OCC
• Canonical SMILES: CCO[13CH](OCC)OCC
• InChI: InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3/i7+1
• InChIKey: GKASDNZWUGIAMG-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [diethoxy(^1^3C)methoxy]ethane
• IUPAC Traditional name: [diethoxy(^1^3C)methoxy]ethane
• Synonyms: Triethoxy(methane-13C); Triethylorthoformate-(formyl-13C); 三乙氧基(甲烷-13C); 原甲酸三乙酯-甲酰基-13C1

Database IDs

• CAS Number: 118659-62-4
• MDL Number: MFCD01073417
• PubChem SID: 162229150
• PubChem CID: 71308956

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8138654
• LogD (pH = 7.4): 1.8138654
• Log P: 1.8138654
• Molar Refractivity: 39.5842 cm^3
• Polarizability: 15.720697 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -76 °C(lit.)
• Boiling Point: 146 °C(lit.)
• Density: 0.891 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 10-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 149.20 by atom % calculation
• Linear Formula: 13CH(OC2H5)3

DETAILS

Sigma Aldrich - 603945

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.