1,3-bis(propan-2-yl) propanedioate

• ChemBase ID: 149886
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CC(C)OC(=O)CC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)CC(=O)OC(C)C)C
• InChI: InChI=1S/C9H16O4/c1-6(2)12-8(10)5-9(11)13-7(3)4/h6-7H,5H2,1-4H3
• InChIKey: QRVSDVDFJFKYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl) propanedioate
• IUPAC Traditional name: 1,3-diisopropyl propanedioate
• Synonyms: Diisopropyl malonate; 丙二酸二异丙酯

Database IDs

• CAS Number: 13195-64-7
• EC Number: 236-156-3
• MDL Number: MFCD00059359
• PubChem SID: 24865749; 162244048
• PubChem CID: 83223

CALCULATED PROPERTIES

• Acid pKa: 11.953765
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5074366
• LogD (pH = 7.4): 1.5074247
• Log P: 1.5074368
• Molar Refractivity: 46.8608 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: 93-95 °C/12 mmHg(lit.)
• Flash Point: 192.2 °F; 89 °C
• Density: 0.991 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.412(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: 99%
• Grade: ReagentPlus®
• Linear Formula: (CH3)2CHO2CCH2CO2CH(CH3)2

DETAILS

Sigma Aldrich - 411485

Packaging
100, 500 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC