Cyclooctanone - ≥97% , CAS No.502-49-8

CAS: 502-49-8 Cat. No.: C106984 Molecular Weight: 126.2 Beilstein Registry Number: 1280738 EC Number: 207-940-2

GRADE & PURITY ≥97%

Synonyms

BDBM50028793 | AKOS000119617 | BCP09447 | Cyclooctanone, 98% | CyclooCLanone | UNII-Z4GO9P8SUZ | BBL011399 | AMY3996 | DTXSID3060114 | Z4GO9P8SUZ | Cyclooctanone, Vetec(TM) reagent grade, 98% | NSC 9475 | Q20054504 | STL146503 | 2,3,6,7-TETRAMETHYL-NAPHTH

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

application：

Cyclooctanone is a aliphatic cycle that exhibited inhibitory activity towards aldosterone synthase, a promising therapeutic target for the treatment of cardiovascular diseases related to abnormally high aldosterone level. It is also used in the synthesis of 14-membered lactones.

Specifications

Synonyms

BDBM50028793 | AKOS000119617 | BCP09447 | Cyclooctanone, 98% | CyclooCLanone | UNII-Z4GO9P8SUZ | BBL011399 | AMY3996 | DTXSID3060114 | Z4GO9P8SUZ | Cyclooctanone, Vetec(TM) reagent grade, 98% | NSC 9475 | Q20054504 | STL146503 | 2, 3, 6, 7-TETRAMETHYL-NAPHTH

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504751943
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751943
• Canonical Smiles: C1CCCC(=O)CCC1
• IUPAC Name: cyclooctanone
• InChIKey: IIRFCWANHMSDCG-UHFFFAOYSA-N
• INCHI: 1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2
• Isomeric SMILES: C1CCCC(=O)CCC1
• WGK Germany: 3
• RTECS: GX9800000
• Molecular Weight: 126.2
• Beilstein: 1280738
• Reaxy-Rn: 1280738
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1280738&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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

Associated Targets(Human)

TRIM24 Tchem Transcription intermediary factor 1-alpha (2 Activities)

Discover Target: TRIM24

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TRIM33 Tchem E3 ubiquitin-protein ligase TRIM33 (2 Activities)

Discover Target: TRIM33

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TRIM33 Tchem E3 ubiquitin-protein ligase TRIM33 (162 Activities)

Discover Target: TRIM33

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water at 20°C 15g/L. Soluble in acetone, alcohol, chloroform, methanol and benzene.
• Flash Point(°F): 163.4 °F
• Flash Point(°C): 74 °C
• Boil Point(°C): 195-197°C
• Melt Point(°C): 32-44°C
• Molecular Weight: 126.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 126.104 Da
• Monoisotopic Mass: 126.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 86.700
• 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