1,3-dimethyl 2-(2-methylpropyl)propanedioate

• ChemBase ID: 146591
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CC(C)CC(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)CC(C)C
• InChI: InChI=1S/C9H16O4/c1-6(2)5-7(8(10)12-3)9(11)13-4/h6-7H,5H2,1-4H3
• InChIKey: GAZFDPSEEIVCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(2-methylpropyl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(2-methylpropyl)propanedioate
• Synonyms: Dimethyl (2-methylpropyl)malonate; Dimethyl isobutylmalonate; Dimethyl 2-isobutylmalonate; (2-甲基丙基)丙二酸二甲酯; 异丁基丙二酸二甲酯

Database IDs

• CAS Number: 39520-24-6
• EC Number: 254-490-8
• MDL Number: MFCD00015640
• PubChem SID: 24874723; 162240785
• PubChem CID: 170218

CALCULATED PROPERTIES

• Acid pKa: 14.116651
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6798135
• LogD (pH = 7.4): 1.6798135
• Log P: 1.6798135
• Molar Refractivity: 46.8511 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: 213 °C(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 1.012 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: (CH3)2CHCH2CH(CO2CH3)2

DETAILS

Sigma Aldrich - 549789

Packaging
25 g in glass bottle