3-Amino-5,5-dimethyl-2-cyclohexen-1-one - ≥98%(GC) , CAS No.873-95-0

CAS: 873-95-0 Cat. No.: A151687 Molecular Weight: 139.2 Beilstein Registry Number: 7560 EC Number: 620-918-0

GRADE & PURITY ≥98%(GC)

Synonyms

A1300 | NSC-176345 | SY050797 | SCHEMBL111923 | STK727367 | 1-amino- 5,5-dimethyl-cyclohexen-3-one | 1-amino- 5,5-dimethylcyclohexen-3-one | Z57154079 | Oprea1_593220 | 1,3-Trimethyl-3-cyclohexene-5-one | MTZNODTZOSBYJW-UHFFFAOYSA-N | HMS1788H01 | 3-amino

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A1300 | NSC-176345 | SY050797 | SCHEMBL111923 | STK727367 | 1-amino- 5, 5-dimethyl-cyclohexen-3-one | 1-amino- 5, 5-dimethylcyclohexen-3-one | Z57154079 | Oprea1_593220 | 1, 3-Trimethyl-3-cyclohexene-5-one | MTZNODTZOSBYJW-UHFFFAOYSA-N | HMS1788H01 | 3-amino

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488187895
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187895
• Canonical Smiles: CC1(CC(=CC(=O)C1)N)C
• IUPAC Name: 3-amino-5,5-dimethylcyclohex-2-en-1-one
• InChIKey: MTZNODTZOSBYJW-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5,9H2,1-2H3
• Isomeric SMILES: CC1(CC(=CC(=O)C1)N)C
• Molecular Weight: 139.2
• Beilstein: 7560
• Reaxy-Rn: 471420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471420&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Vinylogous amides Enamines Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexenone - Vinylogous amide - Enamine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 166 °C
• Molecular Weight: 139.190 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 139.1 Da
• Monoisotopic Mass: 139.1 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 191.000
• 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