TMCHA CAS#: 86178-38-3; ChemWhat Code: 1491026
Identification
| Product Name | TMCHA |
| IUPAC Name | (3,3,5-trimethylcyclohexyl) prop-2-enoate |
| Molecular Structure |  |
| CAS Registry Number | 86178-38-3 |
| EINECS Number | 289-200-9 |
| MDL Number | MFCD00078291 |
| Synonyms | 3,3,5-Trimethylcyclohexyl acrylate 86178-38-3 (3,3,5-trimethylcyclohexyl) prop-2-enoate isophoryl acrylate 2-Propenoic acid, 3,3,5-trimethylcyclohexyl ester QQ3S6CM5VF EINECS 289-200-9 NSC-72762 DTXSID30888671 NSC 72762 3,3,5-trimethylcyclohexyl prop-2-enoate Acrylic acid, 3,3,5-trimethylcyclohexyl ester 3,3,5-TRIMETHYLCYCLOHEXYL 2-PROPENOATE DTXCID301027947 289-200-9 812-099-5 87954-40-3 NSC72762 UNII-QQ3S6CM5VF trimethylcyclohexyl acrylate SCHEMBL36902 3,3,5-trimethyl cyclohexanol acrylate AKOS006345451 NS00064664 T3984 E85718 |
| Molecular Formula | C12H20O2 |
| Molecular Weight | 196.29 |
| InChI | InChI=1S/C12H20O2/c1-5-11(13)14-10-6-9(2)7-12(3,4)8-10/h5,9-10H,1,6-8H2,2-4H3 |
| InChI Key | ZMTBGVBNTHTBEC-UHFFFAOYSA-N |
| SMILES | CC1CC(CC(C1)(C)C)OC(=O)C=C |
Physical Data
| Appearance | Transparent liquid |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 72 | 2 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 0.9292 | 4 | 20 |
Spectra
| Description (IR Spectroscopy) |
| Bands, Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With toluene-4-sulfonic acid at 118 – 125℃; for 9h; Reagent/catalyst; Time; Inert atmosphere; Experimental Procedure 1 synthesis of Acrylic acid 3,3,5-trimethylcyclohexanol ester 1, equipped with a stirrer, condensate return pipe, thermometer, N.2The four-necked flask was purged with nitrogen and the addition of acrylic acid and 3,3,5-trimethylcyclohexanol, the molar ratio of acrylic acid to 3,3,5-trimethylcyclohexanol was 1: 1.2, , Stirring speed of 300 r / min, heating up; 2, continue to heat up to 118 , stable condensate reflux, adding catalyst, incubation reaction 4h; and then remove the condenser, install the water separator, at 125 reaction 3h, stop And then distilled at a temperature of 80 ° C and a pressure of -0.099 MPa to obtain a pale yellow transparent product with an acrylic acid conversion of 94.6% and a yield of 85.14%.The catalyst is p-toluenesulfonic acid in an amount of 1.0% by weight based on the total weight of the total reactants. | 85.14% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (99.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H411 (99.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 196.29 |
| logP | 3.983 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 26.3 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| It is widely used in UV coatings, UV 3D printing inks, UV silk screen inks, UV adhesives, UV glues, UV inkjet and other light-curing polymerization fields. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | https://www.warshel.com/ |
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