1,3-diethyl 2,2-dimethylpropanedioate

• ChemBase ID: 139879
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CCOC(=O)C(C)(C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(C)C
• InChI: InChI=1S/C9H16O4/c1-5-12-7(10)9(3,4)8(11)13-6-2/h5-6H2,1-4H3
• InChIKey: UELKSYXXNGHTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2,2-dimethylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2,2-dimethylpropanedioate
• Synonyms: 1,3-diethyl 2,2-dimethylpropanedioate; Diethyl dimethylmalonate; 二甲基丙二酸二乙酯

Database IDs

• CAS Number: 1619-62-1
• EC Number: 216-582-6
• MDL Number: MFCD00009128
• PubChem SID: 162234126; 24848617
• PubChem CID: 15382

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7732873
• LogD (pH = 7.4): 1.7732873
• Log P: 1.7732873
• Molar Refractivity: 47.0987 cm^3
• Polarizability: 18.894217 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192 °C(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 0.991 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.412(lit.)
• Hydrophobicity(logP): 2.185

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-52/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%; 97%
• Linear Formula: (CH3)2C(CO2C2H5)2

DETAILS

Sigma Aldrich - 143901

Packaging
10 g in glass bottle