2-butoxyethan-1-(2H)ol

• ChemBase ID: 138251
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: OCCOCCCC
• Canonical SMILES: CCCCOCCO
• InChI: InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3
• InChIKey: POAOYUHQDCAZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxyethan-1-(^2H)ol
• IUPAC Traditional name: 2-butoxyethan(^2H)ol
• Synonyms: 2-Butoxyethan(ol-d); 氘代 2-丁氧基乙醇

Database IDs

• CAS Number: 139754-38-4
• MDL Number: MFCD00075278
• PubChem SID: 162232508; 24861208
• PubChem CID: 16212251

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: 13.167733 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 171 °C/743 mmHg(lit.)
• Flash Point: 152.6 °F; 67 °C
• Density: 0.911 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.42(lit.)
• Mass Shift: M+1

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: H302-H312-H315-H319-H332
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: CH3(CH2)3OCH2CH2OD

DETAILS

Sigma Aldrich - 343838

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.