1,4-bis(prop-2-en-1-yl) but-2-enedioate

• ChemBase ID: 108790
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C=CCOC(=O)/C=C/C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)/C=C/C(=O)OCC=C
• InChI: InChI=1S/C10H12O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-6H,1-2,7-8H2
• InChIKey: ZPOLOEWJWXZUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(prop-2-en-1-yl) but-2-enedioate
• IUPAC Traditional name: 1,4-bis(prop-2-en-1-yl) but-2-enedioate
• Synonyms: DIALLYL MALEATE; DIALLYL FUMARATE; Diallyl maleate; 马来酸二烯丙酯

Database IDs

• CAS Number: 999-21-3; 2807-54-7
• EC Number: 213-658-0
• MDL Number: MFCD00010763
• Beilstein Number: 1725954
• PubChem SID: 24882319; 24857519; 162094347
• PubChem CID: 5355330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1800401
• LogD (pH = 7.4): 2.1800401
• Log P: 2.1800401
• Molar Refractivity: 52.4706 cm^3
• Polarizability: 19.979818 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -47 °C(lit.); -47°C
• Boiling Point: 106-116 °C/4 mmHg; 106-116°C
• Flash Point: 121 °C; 249.8 °F
• Density: 1.073 g/ml; 1.074 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.469; n20/D 1.469(lit.)
• Vapor Pressure: 4 mmHg ( 25 °C)
• Vapor Density: 6.6 (vs air)

Safety Information

• RTECS: ON0700000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21-22-36/37/38; R:22-27
• Safety Statements: 26-36/37; S:36/37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 93%
• Grade: purum; technical grade
• Linear Formula: CH2=CHCH2OCOCH=CHCOOCH2CH=CH2

DETAILS

MP Biomedicals - 05208722

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 291226

Packaging
250 mL in glass bottle