700-82-3

Basic information

• Product Name: 3,4,5,6,7,8-hexahydro-2H-1-benzopyran-2-one
• Synonyms: 3,4,5,6,7,8-hexahydro-2H-1-benzopyran-2-one;2H-1-Benzopyran-2-one, 3,4,5,6,7,8-hexahydro-;HEXAHYDROCOUMARIN;3,4,5,6,7,8-Hexahydrocoumarin
• CAS NO: 700-82-3
• Molecular Formula: C₉H₁₂O₂
• Molecular Weight: 152.19038
• EINECS: 211-851-4
• Product Categories: Aromatics, Heterocycles
• Mol File: 700-82-3.mol

Chemical Properties

• Boiling Point: 294.5°C at 760 mmHg
• Flash Point: 119.5°C
• Appearance: /
• Density: 1.11g/cm³
• Vapor Pressure: 0.00161mmHg at 25°C
• Refractive Index: 1.512
• CAS DataBase Reference: 3,4,5,6,7,8-hexahydro-2H-1-benzopyran-2-one(CAS DataBase Reference)
• NIST Chemistry Reference: 3,4,5,6,7,8-hexahydro-2H-1-benzopyran-2-one(700-82-3)
• EPA Substance Registry System: 3,4,5,6,7,8-hexahydro-2H-1-benzopyran-2-one(700-82-3)

Safety Data

• Hazardous Substances Data: 700-82-3(Hazardous Substances Data)

Usage

Uses

Used in Fragrance Industry:
3,4,5,6,7,8-hexahydro-2H-1-benzopyran-2-one is used as a fragrance ingredient for its aromatic properties. It provides a pleasant scent to various products, such as perfumes, cosmetics, and personal care items.
Used in Pharmaceutical Industry:
3,4,5,6,7,8-hexahydro-2H-1-benzopyran-2-one is used as an active pharmaceutical ingredient for its potential therapeutic effects. Its unique structure allows it to interact with biological targets, making it a promising candidate for the development of new drugs.
Used in Chemical Research:
3,4,5,6,7,8-hexahydro-2H-1-benzopyran-2-one is used as a research compound in various scientific studies. Its unique properties make it an interesting subject for research, allowing scientists to explore its potential applications and mechanisms of action.
Used in Material Science:
3,4,5,6,7,8-hexahydro-2H-1-benzopyran-2-one is used in the development of new materials with specific properties. Its unique structure and chemical properties make it a valuable component in the creation of advanced materials for various industries.

InChI:InChI=1/C9H12O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H2

Upstream product

• 2275-26-5 3-(2-oxocyclohexyl)propionic acid 
• 108-24-7 acetic anhydride 
• 75-36-5 acetyl chloride 
• 838-78-8 3-(2-oxocyclohexyl)propionic acid N-morpholide 
• 10407-33-7 methyl 3-(2-oxocyclohexyl)propionate 
• 94769-51-4 cyclohexa-3,4-dihydro-2H-thiin-2-one 
• 298-06-6 O,O-Diethyl hydrogen phosphorodithioate 
• 56062-83-0 (2-oxo-cyclohexylmethyl)-malonic acid diethyl ester 
• 769092-24-2 2-[(dimethylamino)methyl]cyclohexanone 
• 108-94-1 cyclohexanone 
• 4594-78-9 cyclohexanone-2-propionitrile 

Downstream Products

• 701-97-3 cyclohexanepropionic acid 
• 51577-39-0 3-(6-oxo-cyclohexen-1-enyl)propionic acid methyl ester 
• 98958-94-2 3-(1-bromo-2-oxo-cyclohexyl)-propionic acid 
• 93812-95-4 2-(3-Butyl-hepten-⁽³⁾-yl)-cyclohexanon-⁽¹⁾ 
• 5164-41-0 2-(3'-oxopentyl)-1-cyclohexanone 
• 5164-37-4 1-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one 
• 98954-51-9 3-(6-oxo-cyclohex-1-enyl)-propionic acid 
• 120317-67-1 C₁₅H₁₆O₄ 
• 120317-68-2 8a-(4-Hydroxy-phenoxy)-3,5,6,7,8,8a-hexahydro-chromen-2-one 
• 2568-20-9 2-(3-oxopropyl)cyclohexanone 
• 136764-03-9 2-(3-oxoheptyl)cyclohexanone 
• 91-64-5 coumarin 
• 119-84-6 C₆H₄(CH₂CH₂C(O)O) 

Relevant articles and documents

THIONATION OF 3-(2-OXOCYCLOHEXYL)PROPIONIC ACID AND ITS DERIVATIVES

The reactions of the δ-keto acid 3-(2-oxocyclohexyl)propionic acid, its methyl ester, and its N-morpholide with phosphorus pentasulfide, O,O-diethyl dithiophosphate, and Lawesson's reagent were studied under various conditions. It was established that these reactions give mixtures of the acyclic and cyclic thionation products, the most important of which are cyclohexa-3,4-dihydro-2H-thiin-2-one, cyclohexa-3,4-dihydro-2H-pyran-2-one, and cyclohexa-3,4-dihydro-2H-thiin-2-thione; the latter readily undergoes spontaneous oxidation to cyclohexa-2H-thiin-2-thione.

Studies toward the Syntheses of Functionally Substituted γ-Butyrolactones and Spiro-γ-butyrolactones and Their Reaction with Strong Acids: A Novel Route to α-Pyrones

A general strategy for the conversion of 5-keto carboxylic acids, 6 (via their enol-lactones 7), to a variety of γ-lactones, 8a-c, and spiro-γ-lactones, 8d-g, is described.Lactones 8b and 8d,e may be further converted into the corresponding α-pyrones, 17b and 17d,e, respectively, in the presence of strong acids.

Reactions of Singlet Oxygen with Enol Esters

Singlet oxygenation of 1-adamantylideneethyl acetate (4) and 6,6-dimethylcyclohex-1-enyl acetate (7) produces only "ene" reaction products.Photooxygenation of Δ1,6-2-oxabicyclodecen-3-one (9), in contrast, yields ene, acyl-shifted, and cycloaddition products.The product distribution resulting from oxidation of 9 indicates that attack of singlet oxygen (1O2) occurs exclusively on the same side of the double bond as the ester functional group.The bimolecular rate constant for reaction of 9 with 1O2 is found to be ca. 50 times larger than those of 4 and 7.These results are explained most economicaly by invoking the ini tial formation of a perepoxide intermediate.In the case of 9, stabilization of the transition state leading to the perepoxide by interaction of the incoming 1O2 molecule with the ester functionally produces the observed rate enhancement and stereospecificity.

A VERSATILE AND CONCISE ROUTE TO FUNCTIONALLY SUBSTITUTED γ-BUTYROLACTONES AND SPIRO-γ-BUTIROLACTONES (LACTONE ANNELATION)

A novel route to the synthesis of functionally substituted γ-butyrolactones and spiro-γ-butyrolactones, from six-membered cyclic enol-esters, is described.