(2,6,6-Trimethyl-2-hydroxycyclohexylidene)acetic acid lactone - 10mM in DMSO , CAS No.17092-92-1

CAS: 17092-92-1 Cat. No.: T422109 Molecular Weight: 180.24 EC Number: 641-406-3

GRADE & PURITY 10mM in DMSO

Synonyms

FS-3501 | 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl- | AKOS015902000 | (+/-)-dihydroactinidiolide | UNII-BH8469LVA9 | FT-0624949 | HY-W041301 | BDBM50595063 | MFCD06409997 | SY113388 | 4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzo[b]furan-2(4H

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Dihydroactinidiolide is known to be a bioactive molecule in animals. It is a component of pheromones in insects, such as red fire ants and in mammals such as the Cat and the Red Fox.

Specifications

Synonyms

FS-3501 | 2(4H)-Benzofuranone, 5, 6, 7, 7a-tetrahydro-4, 4, 7a-trimethyl- | AKOS015902000 | (+/-)-dihydroactinidiolide | UNII-BH8469LVA9 | FT-0624949 | HY-W041301 | BDBM50595063 | MFCD06409997 | SY113388 | 4, 4, 7a-Trimethyl-5, 6, 7, 7a-tetrahydrobenzo[b]furan-2(4H

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC1(CCCC2(C1=CC(=O)O2)C)C
• Molecular Weight: 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
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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

References

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. Yuanyuan Huang, Yu Sun, Arshad Mehmood, Tingting Lu, Xiumin Chen.  (2024)  Unraveling the temporal changes of Maillard reaction products and aroma profile in coffee leaves during hot-air drying.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2024.106055]