3-Octen-2-one - ≥97% , CAS No.1669-44-9

CAS: 1669-44-9 Cat. No.: O100829 Fórmula: C₈H₁₄O Peso molecular: 126.19 Número CE: 216-793-3

GRADE & PURITY ≥97%

Synonyms

AS-76056 | UNII-M26AH283XV | 3-Octen-2-one stabilized with 0.1% alpha tocopherol | CCRIS 2455 | ZCFOBLITZWHNNC-UHFFFAOYSA-N | 3-Octen-2-one,(3E)- | LMFA12000009 | EINECS 216-793-3 | oct-3-en-2-one | EINECS 203-338-9 | (3E)-3-Octen-2-one | D91847 | 62ZM34D

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AS-76056 | UNII-M26AH283XV | 3-Octen-2-one stabilized with 0.1% alpha tocopherol | CCRIS 2455 | ZCFOBLITZWHNNC-UHFFFAOYSA-N | 3-Octen-2-one,(3E)- | LMFA12000009 | EINECS 216-793-3 | oct-3-en-2-one | EINECS 203-338-9 | (3E)-3-Octen-2-one | D91847 | 62ZM34D

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

504763724

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763724

Sorrisos canónicos

CCCCC=CC(=O)C

IUPAC Name

(E)-oct-3-en-2-one

InChIKey

ZCFOBLITZWHNNC-VOTSOKGWSA-N

INCHI

1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+

SMILES isoméricas

CCCC/C=C/C(=O)C

Número UN

1224

Grupo de embalagem

III

Peso molecular

126.19

Reaxy-Rn

1742230

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1742230&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe 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
• Classe: 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
• Descrição: 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: Oxygenated hydrocarbons

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

Mecanismos de ação

Propriedades químicas e físicas

• Índice de refração: 1.447
• Ponto de inflamação (°F): 129°F
• Ponto de inflamação (°C): 54℃
• Ponto de ebulição (°C): 78 °C/12 mmHg
• Peso molecular: 126.200 g/mol
• XLogP3: 2.300
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 1669-44-9, the molecular formula is C8H14O, and the molecular weight is 126.19 g/mol. InChIKey ZCFOBLITZWHNNC-VOTSOKGWSA-N.

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.