Cas no 81053-18-1 (ethyl 2-(1-hydroxy-4-oxo-cyclohexyl)acetate)

ethyl 2-(1-hydroxy-4-oxo-cyclohexyl)acetate structure
81053-18-1 structure
Product Name:ethyl 2-(1-hydroxy-4-oxo-cyclohexyl)acetate
CAS No:81053-18-1
MF:C10H16O4
MW:200.231643676758
CID:1040219
PubChem ID:45258630
Update Time:2024-10-27

ethyl 2-(1-hydroxy-4-oxo-cyclohexyl)acetate Chemical and Physical Properties

Names and Identifiers

    • Ethyl 2-(1-hydroxy-4-oxocyclohexyl)acetate
    • 1-hydroxy-4-oxo-Cyclohexaneacetic acid ethyl ester
    • 1-Hydroxy-4-oxocyclohexaneacetic acid ethyl ester
    • ethyl 2-(1-hydroxy-4-oxo-cyclohexyl)acetate
    • Ethyl 1-hydroxy-4-oxocyclohexaneacetate (ACI)
    • DB-075727
    • DTXSID90669827
    • MFCD17215149
    • Ethyl (1-hydroxy-4-oxocyclohexyl)acetate
    • CS-0210823
    • C76594
    • SCHEMBL23896804
    • AKOS016006595
    • 81053-18-1
    • Ethyl2-(1-hydroxy-4-oxocyclohexyl)acetate
    • DS-18417
    • MDL: E195147
    • Inchi: 1S/C10H16O4/c1-2-14-9(12)7-10(13)5-3-8(11)4-6-10/h13H,2-7H2,1H3
    • InChI Key: TXSPYNSGSUBIQZ-UHFFFAOYSA-N
    • SMILES: O=C(CC1(CCC(=O)CC1)O)OCC

Computed Properties

  • Exact Mass: 200.105
  • Monoisotopic Mass: 200.105
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 4
  • Complexity: 224
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 63.6A^2
  • XLogP3: 0.3

Experimental Properties

  • Color/Form: No data avaiable
  • Density: 1.161
  • Melting Point: No data available
  • Boiling Point: 313 oC
  • Flash Point: 119 oC
  • PSA: 63.60000
  • LogP: 0.81380
  • Vapor Pressure: 0.0±1.5 mmHg at 25°C

ethyl 2-(1-hydroxy-4-oxo-cyclohexyl)acetate Security Information

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ethyl 2-(1-hydroxy-4-oxo-cyclohexyl)acetate Production Method

Production Method 1

Reaction Conditions
1.1 Catalysts: Benzyltrimethylammonium hydroxide Solvents: Tetrahydrofuran ;  1 h, rt
Reference
Protection of the Carbonyl Group as 1,2,4-Trioxane and Its Regeneration under Basic Conditions
Singh, Chandan; et al, Organic Letters, 2005, 7(25), 5673-5676

Production Method 2

Reaction Conditions
1.1 Reagents: Acetic acid Solvents: Water ;  12 h, 90 °C
1.2 Reagents: Sodium bicarbonate Solvents: Water
Reference
Chemo-enzymic preparation of rengyoside-A, -B, isorengyoside and preparation of their aglycons
Soriente, Annunziata; et al, Tetrahedron, 1997, 53(13), 4693-4702

Production Method 3

Reaction Conditions
1.1 Catalysts: Zinc Solvents: Benzene ;  30 min, reflux; 1 h, rt
2.1 Reagents: Acetic acid Solvents: Water ;  12 h, 90 °C
2.2 Reagents: Sodium bicarbonate Solvents: Water
Reference
Chemo-enzymic preparation of rengyoside-A, -B, isorengyoside and preparation of their aglycons
Soriente, Annunziata; et al, Tetrahedron, 1997, 53(13), 4693-4702

Production Method 4

Reaction Conditions
1.1 Reagents: Zinc Solvents: Benzene ;  0.5 h, rt; 3 h, reflux; reflux → 50 °C
1.2 Solvents: Benzene ;  4 h, 50 °C; 50 °C → 0 °C
1.3 Reagents: Sulfuric acid Solvents: Water
2.1 Catalysts: Benzyltrimethylammonium hydroxide Solvents: Tetrahydrofuran ;  1 h, rt
Reference
Protection of the Carbonyl Group as 1,2,4-Trioxane and Its Regeneration under Basic Conditions
Singh, Chandan; et al, Organic Letters, 2005, 7(25), 5673-5676

ethyl 2-(1-hydroxy-4-oxo-cyclohexyl)acetate Raw materials

ethyl 2-(1-hydroxy-4-oxo-cyclohexyl)acetate Preparation Products

ethyl 2-(1-hydroxy-4-oxo-cyclohexyl)acetate Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:81053-18-1)ethyl 2-(1-hydroxy-4-oxo-cyclohexyl)acetate
Order Number:A864612
Stock Status:in Stock
Quantity:1g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 08:47
Price ($):278.0
Recommended suppliers
Amadis Chemical Company Limited
(CAS:81053-18-1)ethyl 2-(1-hydroxy-4-oxo-cyclohexyl)acetate
A864612
Purity:99%
Quantity:1g
Price ($):278.0
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