3-Hepten-2-one - ≥95%(GC) , CAS No.1119-44-4

CAS: 1119-44-4 Cat. No.: H156932 Formula: C₇H₁₂O Peso molecolare: 112.17 Beilstein Registry Number: 1(4)3481 Numero EC: 214-278-8

GRADE & PURITY ≥95%(GC)

Synonyms

EC 203-851-8 | 3-HEPTEN-2-ONE [FHFI] | CHEBI:169242 | Q27289996 | Butylideneacetone | 3-Hepten-2-one, AldrichCPR | EINECS 214-278-8 | Trans-3-hepten-2-one | UNII-TK02T5FJDO | EN300-6526683 | 1, 5-dibromopentane | SCHEMBL872905 | (3E)-3-Hepten-2-one | Hept

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

It is used in most dairy flavors to add greater depth. This ketone will add lingering rich after-notes, to many processed dairy products such as custard, melted butter, creams and cheeses (Brie, Gorgonzola and blue cheeses). Also beneficial in fatty nut applications (brazil and pine nuts, cashews). It is also used to produce Heptan-2-one.

Specifications

Sinonimi

EC 203-851-8 | 3-HEPTEN-2-ONE [FHFI] | CHEBI:169242 | Q27289996 | Butylideneacetone | 3-Hepten-2-one, AldrichCPR | EINECS 214-278-8 | Trans-3-hepten-2-one | UNII-TK02T5FJDO | EN300-6526683 | 1, 5-dibromopentane | SCHEMBL872905 | (3E)-3-Hepten-2-one | Hept

Specifiche e purezza

≥95%(GC)

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%(GC)

Nomi e identificatori

Pubchem Sid

504763737

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763737

Sorrisi canonici

CCCC=CC(=O)C

IUPAC Name

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

InChIKey

JHHZQADGLDKIPM-AATRIKPKSA-N

INCHI

1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+

Isomeri SMILES

CCC/C=C/C(=O)C

Peso molecolare

112.17

Beilstein

1(4)3481

Reaxy-Rn

1739239

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739239&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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in alcohol and slightly soluble in water(3087 mg/L @ 25°C (est.))
• Indice di rifrazione: 1.44
• Punto di infiammabilità (°C): 49 °C
• Punto di ebollizione (°C): 156°C(lit.)
• Peso molecolare: 112.170 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 92.600
• 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