3-{[2,2-dimethyl-3-(prop-2-enoyloxy)propanoyl]oxy}-2,2-dimethylpropyl prop-2-enoate

• ChemBase ID: 137863
• Molecular Formular: C16H24O6
• Molecular Mass: 312.35816
• Monoisotopic Mass: 312.15728849
• SMILES: CC(C)(COC(=O)C=C)COC(=O)C(C)(C)COC(=O)C=C
• Canonical SMILES: C=CC(=O)OCC(COC(=O)C(COC(=O)C=C)(C)C)(C)C
• InChI: InChI=1S/C16H24O6/c1-7-12(17)20-9-15(3,4)10-22-14(19)16(5,6)11-21-13(18)8-2/h7-8H,1-2,9-11H2,3-6H3
• InChIKey: ICCCRCJXHNMZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2,2-dimethyl-3-(prop-2-enoyloxy)propanoyl]oxy}-2,2-dimethylpropyl prop-2-enoate
• IUPAC Traditional name: 3-{[2,2-dimethyl-3-(prop-2-enoyloxy)propanoyl]oxy}-2,2-dimethylpropyl prop-2-enoate
• Synonyms: 3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropionate diacrylate; 2-丙烯酸-3-[2,2-二甲基-1-氧代-3-[(1-氧代-2-丙烯基)氧]丙氧基]-2,2-二甲基丙酯

Database IDs

• CAS Number: 30145-51-8
• EC Number: 250-072-4
• MDL Number: MFCD00674063
• PubChem SID: 24869931; 162232124
• PubChem CID: 121642

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.64435
• LogD (pH = 7.4): 3.64435
• Log P: 3.64435
• Molar Refractivity: 80.4053 cm^3
• Polarizability: 32.06182 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.047 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Contains: 300 ppm MEHQ as inhibitor
• Linear Formula: H2C=CHCO2CH2C(CH3)2CO2CH2C(CH3)2CH2O2CCH=CH2

DETAILS

Sigma Aldrich - 462055

Other Notes
Contains neopentyl glycol diacrylate, 3-hydroxy-2,2-dimethylpropionic acid, neopentyl glycol and mixed esters of acrylic acid