1-methoxybutan-2-ol

• ChemBase ID: 149779
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: CCC(COC)O
• Canonical SMILES: COCC(CC)O
• InChI: InChI=1S/C5H12O2/c1-3-5(6)4-7-2/h5-6H,3-4H2,1-2H3
• InChIKey: CSZZMFWKAQEMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxybutan-2-ol
• IUPAC Traditional name: 1-methoxybutan-2-ol
• Synonyms: 1-Methoxy-2-butanol; 1-甲氧基-2-丁醇

Database IDs

• CAS Number: 53778-73-7
• EC Number: 258-763-2
• MDL Number: MFCD00059143
• PubChem SID: 24871645; 162243941
• PubChem CID: 40895

CALCULATED PROPERTIES

• Acid pKa: 14.478033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37354484
• LogD (pH = 7.4): 0.3735448
• Log P: 0.37354484
• Molar Refractivity: 28.2476 cm^3
• Polarizability: 11.260503 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-135 °C(lit.)
• Flash Point: 102.2 °F; 39 °C
• Density: 0.906 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.412(lit.)

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: C2H5CH(OH)CH2OCH3

DETAILS

Sigma Aldrich - 479756

Packaging
5 mL in glass bottle