1,2-bis(prop-2-en-1-yl) benzene-1,2-dicarboxylate

• ChemBase ID: 106851
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: C=CCOC(=O)c1ccccc1C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)c1ccccc1C(=O)OCC=C
• InChI: InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
• InChIKey: QUDWYFHPNIMBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(prop-2-en-1-yl) benzene-1,2-dicarboxylate
• IUPAC Traditional name: diallylphthalate
• Synonyms: Diallyl phthalate; ALLYL PHTHALATE; Phthalic acid diallyl ester; 邻苯二甲酸二烯丙酯

Database IDs

• CAS Number: 131-17-9
• EC Number: 205-016-3
• MDL Number: MFCD00008646
• Beilstein Number: 1880877
• PubChem SID: 24887521; 162088314; 24862810; 24856324
• PubChem CID: 8560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4426994
• LogD (pH = 7.4): 3.4426994
• Log P: 3.4426994
• Molar Refractivity: 68.434 cm^3
• Polarizability: 26.056204 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -70°C
• Boiling Point: 160-163°C/4mm; 165-167 °C/5 mmHg(lit.)
• Flash Point: 166 °C; 166°C(330°F); 330.8 °F
• Auto Ignition Point: 725 °F
• Density: 1.120; 1.121 g/mL at 25 °C(lit.)
• Refractive Index: 1.5190; n20/D 1.519; n20/D 1.519(lit.)
• Vapor Pressure: 2.3 mmHg ( 150 °C)
• Vapor Density: 8.3 (vs air)

Safety Information

• RTECS: CZ4200000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3082; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 20/22-43-48/22-50/53-68; 22-50/53; R:22-50/53
• Safety Statements: 24/25-60-61; S:60-61-24/25
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H332-H317-H341-H373-H410; H400-H410-H302
• GHS Precautionary statements: P273-P264-P270-P301+P312-P330-P501A; P273-P280-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Pharmacology Properties

• Target Organ: Liver

Product Information

• Purity: ≥90% (GC); 97%
• Grade: analytical standard, for environmental analysis; technical
• Linear Formula: C6H4-1,2-(CO2CH2CH=CH2)2

DETAILS

MP Biomedicals - 05201643

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 269379

Packaging
1 L in glass bottle
250 mL in glass bottle