(3,5,5-Trimethylcyclohex-2-enylidene)malononitrile - ≥98% , CAS No.23051-44-7

CAS: 23051-44-7 Cat. No.: T486934 Molecular Weight: 186.25 EC Number: 622-414-6 PubChem CID: 98894

GRADE & PURITY ≥98%

Synonyms

AKOS001060660 | EN300-04442 | NSC174848 | NSC-174848 | 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)propanedinitrile | YAA05144 | Propanedinitrile, (3,5,5-trimethyl-2-cyclohexen-1-ylidene)- | (s)-2-amino-6-propionamido-4,5,6,7-tetrahydrobenzothiazole | D8579

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AKOS001060660 | EN300-04442 | NSC174848 | NSC-174848 | 2-(3, 5, 5-trimethylcyclohex-2-en-1-ylidene)propanedinitrile | YAA05144 | Propanedinitrile, (3, 5, 5-trimethyl-2-cyclohexen-1-ylidene)- | (s)-2-amino-6-propionamido-4, 5, 6, 7-tetrahydrobenzothiazole | D8579

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187155
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187155
• Canonical Smiles: CC1=CC(=C(C#N)C#N)CC(C1)(C)C
• IUPAC Name: 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)propanedinitrile
• InChIKey: QTUUBOZSGQFLRZ-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2/c1-9-4-10(11(7-13)8-14)6-12(2,3)5-9/h4H,5-6H2,1-3H3
• Isomeric SMILES: CC1=CC(=C(C#N)C#N)CC(C1)(C)C
• PubChem CID: 98894
• Molecular Weight: 186.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Monocyclic monoterpenoids
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Monocyclic monoterpenoid - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
• 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

• Sensitivity: Air sensitive
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 73-77 °C (lit.)
• Molecular Weight: 186.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 186.116 Da
• Monoisotopic Mass: 186.116 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 386.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Qiaolin Li, Chen-Yu Zhou, Huiling Wang, Hong-Tao Shao, Shi-Yu Liu.  (2025)  A carboxylesterase-activated “dual-locked” fluorescent probe for high-specificity imaging of hepatic tumors.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:40911954] [10.1016/j.saa.2025.126899]