1,2-bis(propan-2-yl) benzene-1,2-dicarboxylate

• ChemBase ID: 152143
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: CC(C)OC(=O)c1ccccc1C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1ccccc1C(=O)OC(C)C)C
• InChI: InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3
• InChIKey: QWDBCIAVABMJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(propan-2-yl) benzene-1,2-dicarboxylate
• IUPAC Traditional name: diisopropyl phthalate
• Synonyms: Diisopropyl phthalate; 邻苯二甲酸二异丙酯

Database IDs

• CAS Number: 605-45-8
• EC Number: 210-086-3
• MDL Number: MFCD00053717
• Beilstein Number: 1972723
• PubChem SID: 162246288; 24887528
• PubChem CID: 11799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5269656
• LogD (pH = 7.4): 3.5269656
• Log P: 3.5269656
• Molar Refractivity: 68.4434 cm^3
• Polarizability: 26.544783 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.063 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.490(lit.)

Safety Information

• RTECS: TI1350000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-40
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥97.0% (GC)
• Acid Value: ≤1
• Empirical Formula (Hill Notation): C14H18O4

DETAILS

Sigma Aldrich - 80137

Packaging
50 mL in glass bottle