2,2-dimethyl-3-[(2-methylprop-2-enoyl)oxy]propyl 2-methylprop-2-enoate

• ChemBase ID: 135427
• Molecular Formular: C13H20O4
• Molecular Mass: 240.2955
• Monoisotopic Mass: 240.13615912
• SMILES: CC(=C)C(=O)OCC(C)(C)COC(=O)C(=C)C
• Canonical SMILES: O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C
• InChI: InChI=1S/C13H20O4/c1-9(2)11(14)16-7-13(5,6)8-17-12(15)10(3)4/h1,3,7-8H2,2,4-6H3
• InChIKey: ULQMPOIOSDXIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-[(2-methylprop-2-enoyl)oxy]propyl 2-methylprop-2-enoate
• IUPAC Traditional name: neopentylglycol dimethacrylate
• Synonyms: Neopentyl glycol dimethacrylate; 新戊二醇二甲基丙烯酸酯

Database IDs

• CAS Number: 1985-51-9
• EC Number: 217-856-8
• MDL Number: MFCD00048120
• PubChem SID: 162229701
• PubChem CID: 16135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4755602
• LogD (pH = 7.4): 3.4755602
• Log P: 3.4755602
• Molar Refractivity: 64.4909 cm^3
• Polarizability: 25.730791 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87 °C/0.6 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.003 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Contains: 100 ppm hydroquinone as inhibitor; 60 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: [H2C=C(CH3)CO2CH2]2C(CH3)2