γ-Undecanolactone - ≥96% , CAS No.104-67-6

CAS: 104-67-6 Cat. No.: U109752 分子式: C₁₁H₂₀O₂ 分子量: 184.28 Beilstein Registry Number: 17(1)294 EC番号: 203-225-4 PubChem CID: 7714

GRADE & PURITY ≥96%

Synonyms

5-Heptyl-dihydro-furan-2-one | FT-0695781 | NCGC00254148-01 | QB1T0AG2YL | Dihydro-5-heptyl-2(3H)-furanone | 5-Heptyl-dihydrofuran-2(3H)-one | 5-Heptyldihydrofuran-2(3H)-one | NSC46118 | NSC-46118 | 1,4-Hendecanolide | CHEBI:89362 | NSC76413 | NSC-76413 |

Storage

Room temperature

Shipped In

Normal

概要

γ-Undecalactone is a volatile flavor constituent found in low-fat ice cream.

Specifications

同義語

5-Heptyl-dihydro-furan-2-one | FT-0695781 | NCGC00254148-01 | QB1T0AG2YL | Dihydro-5-heptyl-2(3H)-furanone | 5-Heptyl-dihydrofuran-2(3H)-one | 5-Heptyldihydrofuran-2(3H)-one | NSC46118 | NSC-46118 | 1,4-Hendecanolide | CHEBI:89362 | NSC76413 | NSC-76413 |

仕様と純度

≥96%

保管条件

Room temperature

入荷

Normal

純度

≥96%

名前と識別子

• パブケム・シド: 528772224
• カノニカル・スマイル: CCCCCCCC1CCC(=O)O1
• IUPAC Name: 5-heptyloxolan-2-one
• InChIKey: PHXATPHONSXBIL-UHFFFAOYSA-N
• INCHI: 1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
• 異性体SMILES: CCCCCCCC1CCC(=O)O1
• WGKドイツ: 1
• RTECS: YQ2485000
• PubChem CID: 7714
• 分子量: 184.28
• Beilstein: 17(1)294
• Reaxy-Rn: 81943

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
• External Descriptors: Lactones

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

関連ターゲット（人間）

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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Homo sapiens (32628 Activities)

Explore this target

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関連ターゲット（非人間）

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.45
• 引火点（°F）: 235.4 °F
• 引火点（°C）: 137℃
• 沸点（°C）: 164-166°C
• 分子量: 184.270 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 184.146 Da
• Monoisotopic Mass: 184.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 154.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1