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

CAS: 1119-44-4 Cat. No.: C431484 分子式: C₇H₁₂O 分子量: 112.17 Beilstein Registry Number: 1(4)3481 EC番号: 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

概要

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

同義語

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

仕様と純度

10 wt. % in ethanol, natural (US)

生化学的・生理学的メカニズム

Taste at 10% Odor at 2-5ppm

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: 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+
• 異性体SMILES: CCC/C=C/C(=O)C
• 分子量: 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
    • 分類 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
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 屈折率: 1.44
• 引火点（°C）: 49 °C
• 沸点（°C）: 156°C(lit.)
• 分子量: 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