1,4-dibutyl but-2-enedioate

• ChemBase ID: 107766
• Molecular Formular: C12H20O4
• Molecular Mass: 228.2848
• Monoisotopic Mass: 228.13615912
• SMILES: CCCCOC(=O)/C=C/C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)/C=C/C(=O)OCCCC
• InChI: InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3
• InChIKey: JBSLOWBPDRZSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibutyl but-2-enedioate; 1,4-dibutyl (2E)-but-2-enedioate
• IUPAC Traditional name: 1,4-dibutyl but-2-enedioate; dibutyl maleate
• Synonyms: Dibutyl maleate; DI-n-BUTYL MALEATE PRACTICAL GRADE; DI-N-BUTYL FUMARATE; Dibutyl fumarate; 顺丁烯二酸二丁酯

Database IDs

• CAS Number: 105-76-0; 105-75-9
• EC Number: 203-328-4
• MDL Number: MFCD00065141; MFCD00009447
• Beilstein Number: 1726634
• PubChem SID: 24893895; 162095104
• PubChem CID: 5271570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3653386
• LogD (pH = 7.4): 3.3653386
• Log P: 3.3653386
• Molar Refractivity: 61.8924 cm^3
• Polarizability: 24.140347 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-60°C
• Boiling Point: 281 °C(lit.)
• Flash Point: 138 °C; 280.4 °F
• Density: 0.988 g/mL at 25 °C(lit.); 0.994 g/ml
• Refractive Index: n20/D 1.445(lit.)

Safety Information

• RTECS: ON0875000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• 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+%; 96%
• Grade: PRACTICAL
• Linear Formula: CH3(CH2)3OCOCH=CHCOO(CH2)3CH3

DETAILS

MP Biomedicals - 05208123

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D47102

Packaging
1 L in glass bottle
250 mL in glass bottle