3,3,5-trimethylcyclohexyl 2-methylprop-2-enoate

• ChemBase ID: 151380
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: CC1CC(CC(C1)(C)C)OC(=O)C(=C)C
• Canonical SMILES: CC1CC(OC(=O)C(=C)C)CC(C1)(C)C
• InChI: InChI=1S/C13H22O2/c1-9(2)12(14)15-11-6-10(3)7-13(4,5)8-11/h10-11H,1,6-8H2,2-5H3
• InChIKey: DABQKEQFLJIRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5-trimethylcyclohexyl 2-methylprop-2-enoate
• IUPAC Traditional name: 3,3,5-trimethylcyclohexyl 2-methylprop-2-enoate
• Synonyms: 3,3,5-Trimethylcyclohexyl methacrylate, mixture of isomers; Isophoryl methacrylate; Methacrylic acid 3,3,5-trimethylcyclohexyl ester; 甲基丙烯酸 3,3,5-三甲基环己酯，异构体混合物; 3,3,5-三甲基环己基异丁烯酸酯, 异构体混合物

Database IDs

• CAS Number: 7779-31-9
• EC Number: 231-927-0
• MDL Number: MFCD00078372
• Beilstein Number: 3245062
• PubChem SID: 162245534; 24867332
• PubChem CID: 111032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.981081
• LogD (pH = 7.4): 3.981081
• Log P: 3.981081
• Molar Refractivity: 61.0041 cm^3
• Polarizability: 24.46838 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -15 °C(lit.)
• Boiling Point: 79 °C/1 mmHg(lit.); 80-81°C/2mm
• Flash Point: 208.4 °F; 97°C(206°F); 98 °C
• Density: 0.93 g/mL at 25 °C(lit.); 0.930
• Refractive Index: 1.4550; n20/D 1.456(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-28; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P305+P351+P338-P302+P352
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%, stab. with 200ppm 4-methoxyphenol; 98%
• Contains: 200 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=C(CH3)CO2C6H8(CH3)3

DETAILS

Sigma Aldrich - 441120

Packaging
250 mL in poly bottle