methyl 4,4-dimethoxy-3-oxopentanoate

• ChemBase ID: 150536
• Molecular Formular: C8H14O5
• Molecular Mass: 190.19376
• Monoisotopic Mass: 190.08412355
• SMILES: CC(C(=O)CC(=O)OC)(OC)OC
• Canonical SMILES: COC(=O)CC(=O)C(OC)(OC)C
• InChI: InChI=1S/C8H14O5/c1-8(12-3,13-4)6(9)5-7(10)11-2/h5H2,1-4H3
• InChIKey: ZQFJOBUKEHFXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4-dimethoxy-3-oxopentanoate
• IUPAC Traditional name: methyl 4,4-dimethoxy-3-oxopentanoate
• Synonyms: Methyl 4,4-dimethoxy-3-oxopentanoate; Methyl 4,4-dimethoxy-3-oxovalerate; 4,4-二甲氧基-3-氧戊酸甲酯; 4,4-二甲氧基-3-羰基戊酸甲酯

Database IDs

• CAS Number: 62759-83-5
• MDL Number: MFCD00075269
• PubChem SID: 162244697; 24861177
• PubChem CID: 5076552

CALCULATED PROPERTIES

• Acid pKa: 10.275271
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8016172
• LogD (pH = 7.4): 0.8010465
• Log P: 0.8016245
• Molar Refractivity: 44.7145 cm^3
• Polarizability: 17.821848 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69-73 °C/0.35 mmHg(lit.)
• Flash Point: 105 °C; 221 °F
• Density: 1.111 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.435(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3C(OCH3)2COCH2CO2CH3

DETAILS

Sigma Aldrich - 343587

Packaging
5 g in glass bottle