3-[(2,2-dimethyl-3-{[6-(prop-2-enoyloxy)hexanoyl]oxy}propanoyl)oxy]-2,2-dimethylpropyl 6-(prop-2-enoyloxy)hexanoate

• ChemBase ID: 147472
• Molecular Formular: C28H44O10
• Molecular Mass: 540.64296
• Monoisotopic Mass: 540.29344761
• SMILES: CC(C)(COC(=O)CCCCCOC(=O)C=C)COC(=O)C(C)(C)COC(=O)CCCCCOC(=O)C=C
• Canonical SMILES: C=CC(=O)OCCCCCC(=O)OCC(COC(=O)C(COC(=O)CCCCCOC(=O)C=C)(C)C)(C)C
• InChI: InChI=1S/C28H44O10/c1-7-22(29)34-17-13-9-11-15-24(31)36-19-27(3,4)20-38-26(33)28(5,6)21-37-25(32)16-12-10-14-18-35-23(30)8-2/h7-8H,1-2,9-21H2,3-6H3
• InChIKey: HTMMMSIQFWMMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2-dimethyl-3-{[6-(prop-2-enoyloxy)hexanoyl]oxy}propanoyl)oxy]-2,2-dimethylpropyl 6-(prop-2-enoyloxy)hexanoate
• IUPAC Traditional name: 3-[(2,2-dimethyl-3-{[6-(prop-2-enoyloxy)hexanoyl]oxy}propanoyl)oxy]-2,2-dimethylpropyl 6-(prop-2-enoyloxy)hexanoate
• Synonyms: Hydroxypivalyl hydroxypivalate bis[6-(acryloyloxy)hexanoate]; 羟基特戊酰羟基新戊酸二[6-(丙烯酰氧)己酸]

Database IDs

• CAS Number: 91381-58-7
• MDL Number: MFCD01863603
• PubChem SID: 162241660; 24873082
• PubChem CID: 3507014

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.7217274
• LogD (pH = 7.4): 5.7217274
• Log P: 5.7217274
• Molar Refractivity: 139.4255 cm^3
• Polarizability: 55.731487 Å^3
• Polar Surface Area: 131.5 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.106 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.463(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Contains: 100 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=CHCO2(CH2)5CO2CH2C(CH3)2CH2O2CC(CH3)2CH2O2C(CH2)5O2

DETAILS

Sigma Aldrich - 496782

Packaging
100 mL in poly bottle