4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one - ≥97% , CAS No.15356-74-8

CAS: 15356-74-8 Cat. No.: A191108 Peso molecular: 180.24 Número EC: 239-390-4

GRADE & PURITY ≥97%

Synonyms

2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl- | (+/-)-dihydroactinidiolide | 4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one | (2,6,6-Trimethyl-2-hydroxycyclohexylidene)acetic acid lactone

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2(4H)-Benzofuranone, 5, 6, 7, 7a-tetrahydro-4, 4, 7a-trimethyl- | (+/-)-dihydroactinidiolide | 4, 4, 7a-Trimethyl-5, 6, 7, 7a-tetrahydrobenzofuran-2(4H)-one | (2, 6, 6-Trimethyl-2-hydroxycyclohexylidene)acetic acid lactone

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504753353
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753353
• Sonrisas canónicas: CC1(CCCC2(C1=CC(=O)O2)C)C
• IUPAC Name: 4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
• InChIKey: IMKHDCBNRDRUEB-UHFFFAOYSA-N
• INCHI: 1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3
• Isómeros SMILES: CC1(CCCC2(C1=CC(=O)O2)C)C
• Peso molecular: 180.24
• Reaxy-Rn: 1308999
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1308999&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Butenolides Enoate esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Benzofuran - 2-furanone - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• External Descriptors: Not available

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

Objetivos asociados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 180.240 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 180.115 Da
• Monoisotopic Mass: 180.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 288.000
• 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

Referencias

1. Yanyan Cao, Chuangsheng Huang, Yating Guo, Yingxin Xu, Shuying Gong, Qiang Chu, Ping Chen.  (2023)  Unraveling the contributing factors of stale odor in Longjing tea through a sensomics approach.  FOOD CHEMISTRY,      [PMID:38176144] [10.1016/j.foodchem.2023.138301]

2. Qincao Chen, Penghui Yu, Ziyi Li, Yuhang Wang, Yafang Liu, Yin Zhu, Haihui Fu.  (2023)  Re-Rolling Treatment in the Fermentation Process Improves the Aroma Quality of Black Tea.  Foods,  12  (19): (3702).  [PMID:37835355] [10.3390/foods12193702]

3. Weiwei Wu, Zhiqiang Zheng, Zhihui Wang, Biyun He, Siqing Du, Wen Zeng, Weijiang Sun.  (2025)  Identification of key aroma compounds contributing to the pleasurable sensory experience of white Peony tea using GC–MS, computational modeling, and sensory evaluation.  FOOD RESEARCH INTERNATIONAL,      [PMID:40263863] [10.1016/j.foodres.2025.116280]