3-methoxybutan-1-ol

• ChemBase ID: 151125
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: CC(CCO)OC
• Canonical SMILES: CC(OC)CCO
• InChI: InChI=1S/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3
• InChIKey: JSGVZVOGOQILFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybutan-1-ol
• IUPAC Traditional name: 3-methoxy-1-butanol
• Synonyms: 3-Methoxy-1-butanol; 3-methoxybutan-1-ol; 3-甲氧基-1-丁醇

Database IDs

• CAS Number: 2517-43-3
• EC Number: 219-741-8
• MDL Number: MFCD00002931
• PubChem SID: 24896627; 162245283
• PubChem CID: 17291

CALCULATED PROPERTIES

• Acid pKa: 15.890892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.089017816
• LogD (pH = 7.4): -0.089017816
• Log P: -0.089017816
• Molar Refractivity: 28.589 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

• Flash Point: 116.6 °F; 47 °C
• Density: 0.928 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.416(lit.)
• Hydrophobicity(logP): -0.116

Safety Information

• UN Number: 1987
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• 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: 95%; 99%
• Linear Formula: CH3CH(OCH3)CH2CH2OH

DETAILS

Sigma Aldrich - M12207

Packaging
1 L in glass bottle