1,4-bis(2-methylpropyl) but-2-enedioate

• ChemBase ID: 147303
• Molecular Formular: C12H20O4
• Molecular Mass: 228.2848
• Monoisotopic Mass: 228.13615912
• SMILES: CC(C)COC(=O)/C=C/C(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)/C=C/C(=O)OCC(C)C)C
• InChI: InChI=1S/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: RSRICHZMFPHXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-methylpropyl) but-2-enedioate
• IUPAC Traditional name: 1,4-bis(2-methylpropyl) but-2-enedioate
• Synonyms: Diisobutyl fumarate; 富马酸二异丁酯

Database IDs

• CAS Number: 7283-69-4
• EC Number: 230-706-6
• MDL Number: MFCD00152430
• PubChem SID: 24871214; 162241493
• PubChem CID: 5373437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2061467
• LogD (pH = 7.4): 3.2061467
• Log P: 3.2061467
• Molar Refractivity: 61.6336 cm^3
• Polarizability: 24.140347 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8 °C(lit.)
• Boiling Point: 249 °C(lit.)
• Density: 0.978 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.443(lit.)

Safety Information

• RTECS: LT1565000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 24-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (CH3)2CHCH2O2CCH=CHCO2CH2CH(CH3)2

DETAILS

Sigma Aldrich - 476153

Packaging
100 mL in poly bottle