methyl 4,4-dimethoxybutanoate

• ChemBase ID: 149223
• Molecular Formular: C7H14O4
• Molecular Mass: 162.18366
• Monoisotopic Mass: 162.08920893
• SMILES: COC(CCC(=O)OC)OC
• Canonical SMILES: COC(=O)CCC(OC)OC
• InChI: InChI=1S/C7H14O4/c1-9-6(8)4-5-7(10-2)11-3/h7H,4-5H2,1-3H3
• InChIKey: MMRXJPOAPCEDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4-dimethoxybutanoate
• IUPAC Traditional name: methyl 4,4-dimethoxybutanoate
• Synonyms: Methyl 4,4-dimethoxybutyrate; 4,4-二甲氧基丁酸甲酯

Database IDs

• CAS Number: 4220-66-0
• MDL Number: MFCD02683436
• PubChem SID: 162243391; 24877856
• PubChem CID: 350846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32430184
• LogD (pH = 7.4): 0.32430184
• Log P: 0.32430184
• Molar Refractivity: 39.2121 cm^3
• Polarizability: 15.850831 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40-50 °C/0.2 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.05 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.417(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: (CH3O)2CH(CH2)2CO2CH3

DETAILS

Sigma Aldrich - 532045

Packaging
1, 5 g in glass bottle