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

• ChemBase ID: 110436
• Molecular Formular: C20H36O4
• Molecular Mass: 340.49744
• Monoisotopic Mass: 340.26135963
• SMILES: CCCCC(CC)COC(=O)/C=C/C(=O)OCC(CC)CCCC
• Canonical SMILES: CCCCC(COC(=O)/C=C/C(=O)OCC(CCCC)CC)CC
• InChI: InChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3
• InChIKey: ROPXFXOUUANXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-ethylhexyl) but-2-enedioate
• IUPAC Traditional name: 1,4-bis(2-ethylhexyl) but-2-enedioate
• Synonyms: Bis(2-ethylhexyl) maleate; DI-2-ETHYLHEXYL FUMARATE; 马来酸双(2-乙基己基)酯

Database IDs

• CAS Number: 142-16-5; 141-02-6
• EC Number: 205-524-5; 205-448-2
• MDL Number: MFCD00027250
• PubChem SID: 24871210; 162096439
• PubChem CID: 5370325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.7626963
• LogD (pH = 7.4): 6.7626963
• Log P: 6.7626963
• Molar Refractivity: 98.4416 cm^3
• Polarizability: 38.85157 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 215°C
• Density: 0.944 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)

Safety Information

• RTECS: LT0525000; ON0160000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: 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: 90%
• Linear Formula: CH3(CH2)3CH(C2H5)CH2O2CCH=CHCO2CH2CH(C2H5)(CH2)3CH3

DETAILS

MP Biomedicals - 05215011

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 476129

Packaging
100 mL in poly bottle
500 mL in glass bottle