2-(13C)methoxy(1,2-13C2)ethan-1-ol

• ChemBase ID: 138589
• Molecular Formular: C3H8O2
• Molecular Mass: 79.07238451
• Monoisotopic Mass: 79.06249401
• SMILES: [13CH3]O[13CH2][13CH2]O
• Canonical SMILES: [13CH3]O[13CH2][13CH2]O
• InChI: InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3/i1+1,2+1,3+1
• InChIKey: XNWFRZJHXBZDAG-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^1^3C)methoxy(1,2-^1^3C₂)ethan-1-ol
• IUPAC Traditional name: 2-(^1^3C)methoxy(1,2-^1^3C₂)ethanol
• Synonyms: 2-Methoxyethanol-13C3; 乙二醇甲醚-13C3

Database IDs

• CAS Number: 286425-36-3
• MDL Number: MFCD00190339
• PubChem SID: 24872364; 162232842
• PubChem CID: 16213380

CALCULATED PROPERTIES

• Acid pKa: 15.122039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5655526
• LogD (pH = 7.4): -0.5655526
• Log P: -0.5655526
• Molar Refractivity: 19.3048 cm^3
• Polarizability: 7.6015577 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -85 °C(lit.)
• Boiling Point: 124-125 °C(lit.)
• Density: 1.003 g/mL at 25 °C
• Refractive Index: n20/D 1.402(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1188
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 60-61-10-20/21/22
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H332-H360FD
• GHS Precautionary statements: P201-P280-P308 + P313
• RID/ADR: UN 1188 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 79.06 by atom % calculation
• Linear Formula: 13CH3O13CH213CH2OH

DETAILS

Sigma Aldrich - 491403

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.