2-[(1,2,3,4-13C4)butoxy](1,2-13C2)ethan-1-ol

• ChemBase ID: 136315
• Molecular Formular: C6H14O2
• Molecular Mass: 124.13008903
• Monoisotopic Mass: 124.11950872
• SMILES: [13CH3][13CH2][13CH2][13CH2]O[13CH2][13CH2]O
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2]O[13CH2][13CH2]O
• InChI: InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: POAOYUHQDCAZBD-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,2,3,4-^1^3C₄)butoxy](1,2-^1^3C₂)ethan-1-ol
• IUPAC Traditional name: 2-[(1,2,3,4-^1^3C₄)butoxy](1,2-^1^3C₂)ethanol
• Synonyms: Ethylene glycol butyl ether-13C6; 2-Butoxyethanol-13C6; 乙二醇丁醚-13C6; 2-丁氧基乙醇-13C6

Database IDs

• CAS Number: 1228182-38-4
• MDL Number: MFCD16621463
• PubChem SID: 162230585
• PubChem CID: 71309724

CALCULATED PROPERTIES

• Acid pKa: 15.12132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75834644
• LogD (pH = 7.4): 0.75834644
• Log P: 0.75834644
• Molar Refractivity: 33.1784 cm^3
• Polarizability: 13.096364 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-172.5 °C(lit.)
• Flash Point: 152.6 °F; 67 °C
• Density: 0.947 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22-36/38
• Safety Statements: 36/37-46
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H319-H332
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 124.07 by atom % calculation
• Linear Formula: 13CH3(13CH2)3O13CH213CH2OH

DETAILS

Sigma Aldrich - 719676

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.