1,3-diethyl 2-methylpropanedioate

• ChemBase ID: 109645
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CCOC(=O)C(C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)C
• InChI: InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3
• InChIKey: UPQZOUHVTJNGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-methylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-methylpropanedioate
• Synonyms: Methylmalonic acid diethyl ester; Diethyl methylmalonate; DIETHYL METHYLMALONATE, TECH; diethyl 2-methylmalonate; Methylpropanedioic acid diethyl ester; 甲基丙二酸二乙酯

Database IDs

• CAS Number: 609-08-5
• EC Number: 210-175-7
• MDL Number: MFCD00009162
• Beilstein Number: 637028
• PubChem SID: 162090476; 24847702; 24885383
• PubChem CID: 11857

CALCULATED PROPERTIES

• Acid pKa: 13.057212
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.217273
• LogD (pH = 7.4): 1.217272
• Log P: 1.217273
• Molar Refractivity: 42.5977 cm^3
• Polarizability: 17.06897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198-199 °C(lit.); 198-199°C; 78-80 °C/10 mmHg
• Flash Point: 179.6 °F; 82 °C; 85°C(185°F)
• Density: 1.02; 1.022 g/mL at 20 °C(lit.)
• Refractive Index: 1.4130; n20/D 1.413(lit.); n20/D 1.414

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• 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: ≥99.0% (GC); 99%
• Grade: puriss.
• Linear Formula: CH3CH(COOC2H5)2

DETAILS

MP Biomedicals - 05212009

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126136

Packaging
100, 500 g in glass bottle