Coconut ketone solution - 10 wt. % in ethanol, natural (US) , CAS No.1119-44-4

CAS: 1119-44-4 Cat. No.: C431484 Summenformel: C₇H₁₂O Molekulargewicht: 112.17 Beilstein Registry Number: 1(4)3481 EG-Nummer: 214-278-8

GRADE & PURITY 10 wt. % in ethanol, natural (US)

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

Room temperature

Übersicht

General Description

Natural occurence (neat) : Roasted hazelnut, green pepper, and hops oil

Application

Useful 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)

Specifications

Synonyme

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

Spezifikationen & Reinheit

10 wt. % in ethanol, natural (US)

Biochemische und physiologische Mechanismen

Taste at 10% Odor at 2-5ppm

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: 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+
• Isomere SMILES: CCC/C=C/C(=O)C
• Molekulargewicht: 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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Alpha,beta-unsaturated carbonyl compounds
          • Ebene6 Alpha,beta-unsaturated ketones
            • Ebene7 Enones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.44
• Flammpunkt (°C): 49 °C
• Siedepunkt (°C): 156°C(lit.)
• Molekulargewicht: 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

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

The CAS Number is 1119-44-4, the molecular formula is C7H12O, and the molecular weight is 112.17 g/mol. InChIKey JHHZQADGLDKIPM-AATRIKPKSA-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.