2-Octen-4-one - ≥96%(GC) , CAS No.4643-27-0

CAS: 4643-27-0 Cat. No.: O160046 Formula: C₈H₁₄O Molecular Weight: 126.2 Beilstein Registry Number: 1(4)3489 EC Number: 225-071-7

GRADE & PURITY ≥96%(GC)

Synonyms

T72492 | BUTYL 1-PROPENYL KETONE | DTXCID1027134 | O0360 | C9NB51LMXT | 2-2'-Dihydroxy-4-methoxybenzophenone | BS-22947 | (2E)-oct-2-en-4-one | 2-Octen-4-one, (2E)- | Phthaloylsulfacetamide | CAS-4643-27-0 | CHEBI:172018 | NCGC00256657-01 | Butyl propenyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

T72492 | BUTYL 1-PROPENYL KETONE | DTXCID1027134 | O0360 | C9NB51LMXT | 2-2'-Dihydroxy-4-methoxybenzophenone | BS-22947 | (2E)-oct-2-en-4-one | 2-Octen-4-one, (2E)- | Phthaloylsulfacetamide | CAS-4643-27-0 | CHEBI:172018 | NCGC00256657-01 | Butyl propenyl

Specifications & Purity

≥96%(GC)

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

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504763754
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763754
• Canonical Smiles: CCCCC(=O)C=CC
• IUPAC Name: (E)-oct-2-en-4-one
• InChIKey: FMDLEUPBHMCPQV-GQCTYLIASA-N
• INCHI: 1S/C8H14O/c1-3-5-7-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+
• Isomeric SMILES: CCCCC(=O)/C=C/C
• Molecular Weight: 126.2
• Beilstein: 1(4)3489
• Reaxy-Rn: 8899126
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8899126&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Enones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Enones
• Alternative Parents: Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
• 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: Heat Sensitive
• Refractive Index: 1.45
• Flash Point(°F): 58°C(lit.)
• Flash Point(°C): 58°C(lit.)
• Boil Point(°C): 66°C/10mmHg(lit.)
• Molecular Weight: 126.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• 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: 103.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4643-27-0, the molecular formula is C8H14O, and the molecular weight is 126.2 g/mol. InChIKey FMDLEUPBHMCPQV-GQCTYLIASA-N.

What is the purity of this product, and how is it determined?

This product is supplied at ≥96% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.