3，3，5-Trimethylcyclohexyl Acrylate - ≥98%(mixture of cis and trans), stabilized with MEHQ , CAS No.86178-38-3

CAS: 86178-38-3 Cat. No.: T770928 Molecular Weight: 196.29 EC Number: 289-200-9

GRADE & PURITY ≥98%(mixture of cis and trans), stabilized with MEHQ

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

Storage

Room temperature

Shipped In

Normal

Specifications

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

Room temperature

Shipped In

Normal

Purity

≥98%(mixture of cis and trans)

Names and Identifiers

• Canonical Smiles: CC1CC(CC(C1)(C)C)OC(=O)C=C
• InChIKey: ZMTBGVBNTHTBEC-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CC1CC(CC(C1)(C)C)OC(=O)C=C
• UN Number: 3082
• Molecular Weight: 196.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Acrylic acids and derivatives

• 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.

DOI: 10.1186/s13321-016-0174-y

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