methyl 3,3-dimethoxypropanoate

• ChemBase ID: 90217
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: O(C)C(=O)CC(OC)OC
• Canonical SMILES: COC(=O)CC(OC)OC
• InChI: InChI=1S/C6H12O4/c1-8-5(7)4-6(9-2)10-3/h6H,4H2,1-3H3
• InChIKey: SMCVPMKCDDNUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3-dimethoxypropanoate
• IUPAC Traditional name: methyl 3,3-dimethoxypropanoate
• Synonyms: Methyl 3,3-dimethoxypropionate; 3,3-Dimethoxypropionic acid methyl ester; Malonaldehydic acid dimethyl acetal methyl ester; Methyl 3,3-dimethoxypropionate; Methyl 3,3-dimethoxypropanoate; 3,3-二甲氧基丙酸甲酯

Database IDs

• CAS Number: 7424-91-1
• EC Number: 231-055-0
• MDL Number: MFCD00010650
• Beilstein Number: 1561517
• PubChem SID: 24857333; 162077055
• PubChem CID: 81924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2643421
• LogD (pH = 7.4): 0.2643421
• Log P: 0.2643421
• Molar Refractivity: 34.3467 cm^3
• Polarizability: 14.031475 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-78°C/20mm; 76-77°C/20mm; 77 °C/20 mmHg(lit.)
• Flash Point: 150.8 °F; 65°C(149°F); 66 °C; 66°C
• Density: 1.045; 1.045 g/mL at 25 °C(lit.); 1.06
• Refractive Index: 1.4100; n20/D 1.41(lit.)
• Hydrophobicity(logP): -0.316

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Linear Formula: (CH3O)2CHCH2CO2CH3

DETAILS

Sigma Aldrich - 288322

Packaging
5, 25 g in glass bottle