methyl 4-methoxybutanoate

• ChemBase ID: 87348
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: O(C(=O)CCCOC)C
• Canonical SMILES: COCCCC(=O)OC
• InChI: InChI=1S/C6H12O3/c1-8-5-3-4-6(7)9-2/h3-5H2,1-2H3
• InChIKey: VHDGWXQBVWAMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxybutanoate
• IUPAC Traditional name: methyl 4-methoxybutanoate
• Synonyms: Methyl 4-methoxybutyrate; Methyl 4-methoxybutanoate; Methyl 4-methoxybutyrate; 4-甲氧基丁酸甲酯

Database IDs

• CAS Number: 29006-01-7
• MDL Number: MFCD00274316
• PubChem SID: 162074454; 24869190
• PubChem CID: 542317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27410075
• LogD (pH = 7.4): 0.27410075
• Log P: 0.27410075
• Molar Refractivity: 33.3206 cm^3
• Polarizability: 13.281858 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-164 °C/767 mmHg(lit.); 162-164°C
• Flash Point: 129.2 °F; 54 °C; 54°C
• Density: 0.969; 0.969 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.408(lit.)

Safety Information

• Storage Warning: Flammable
• UN Number: 3272
• 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 3272 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3O(CH2)3CO2CH3

DETAILS

Sigma Aldrich - 456500

Packaging
25 mL in glass bottle