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3，3，5-Trimethylcyclohexyl Acrylate - ≥98%(mixture of cis and trans), stabilized with MEHQ, high purity , CAS No.86178-38-3
Basic Description
Synonyms
3,3,5-Trimethylcyclohexyl 2-Propenoate (cis- and trans- mixture) (stabilized with MEHQ) | 3,3,5-Trimethylcyclohexyl Prop-2-enoate (cis- and trans- mixture) (stabilized with MEHQ) | Acrylic Acid 3,3,5-Trimethylcyclohexyl Ester (cis- and trans- mixture) (st
Specifications & Purity
≥98%(mixture of cis and trans), stabilized with MEHQ
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Acrylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Acrylic acid esters
Alternative Parents
Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Acrylic acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
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
InChIKey
ZMTBGVBNTHTBEC-UHFFFAOYSA-N
Smiles
CC1CC(CC(C1)(C)C)OC(=O)C=C
Isomeric SMILES
CC1CC(CC(C1)(C)C)OC(=O)C=C
UN Number
3082
Molecular Weight
196.29
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°C)
89 °C
Boil Point(°C)
72°C at 2 mmHg
Molecular Weight
196.290 g/mol
XLogP3
3.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
196.146 Da
Monoisotopic Mass
196.146 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
230.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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