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Furaneol acetate

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Name

Furaneol acetate

EINECS N/A
CAS No. 4166-20-5 Density 1.19 g/cm3
PSA 52.60000 LogP 0.76880
Solubility N/A Melting Point N/A
Formula C8H10O4 Boiling Point 254.195 °C at 760 mmHg
Molecular Weight 170.165 Flash Point 107.902 °C
Transport Information N/A Appearance Colorless to light yellow liquid
Safety 36-24/25 Risk Codes 22
Molecular Structure Molecular Structure of 4166-20-5 (Furaneol acetate) Hazard Symbols HarmfulXn
Synonyms

3(2H)-Furanone,4-hydroxy-2,5-dimethyl-, acetate (7CI,8CI);4-Acetoxy-2,5-dimethyl-3(2H)furanone;2,5-Dimethyl-4-oxo-4,5-dihydro-3-furanyl acetate;Caramel acetate;

Article Data 3

Furaneol acetate Synthetic route

3658-77-3

furaneol

75-36-5

acetyl chloride

4166-20-5

2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate

Conditions
ConditionsYield
With dmap In pyridine; dichloromethane at 0 - 20℃;
at 80℃; for 3h;

Furaneol acetate Specification

The 3(2H)-Furanone,4-(acetyloxy)-2,5-dimethyl-, with the CAS registry number 4166-20-5, is also known as 4-(Acetyloxy)-2,5-dimethyl-3(2H)-furanone. It belongs to the product categories of Furan & Benzofuran; A-B; Alphabetical Listings; Flavors and Fragrances. This chemical's molecular formula is C8H10O4 and molecular weight is 170.16. What's more, its systematic name is 2,5-Dimethyl-4-oxo-4,5-dihydro-3-furanyl acetate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from light.

Physical properties of 3(2H)-Furanone,4-(acetyloxy)-2,5-dimethyl- are: (1)ACD/LogP: 0.368; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.37; (4)ACD/LogD (pH 7.4): 0.37; (5)ACD/BCF (pH 5.5): 1.12; (6)ACD/BCF (pH 7.4): 1.12; (7)ACD/KOC (pH 5.5): 37.76; (8)ACD/KOC (pH 7.4): 37.76; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 40.183 cm3; (15)Molar Volume: 142.87 cm3; (16)Polarizability: 15.93×10-24cm3; (17)Surface Tension: 35.9939994812012 dyne/cm; (18)Density: 1.191 g/cm3; (19)Flash Point: 107.902 °C; (20)Enthalpy of Vaporization: 49.162 kJ/mol; (21)Boiling Point: 254.195 °C at 760 mmHg; (22)Vapour Pressure: 0.017000000923872 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. When using it, you must avoid contact with eyes and need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC=1C(=O)C(OC=1C)C)C
(2)Std. InChI: InChI=1S/C8H10O4/c1-4-7(10)8(5(2)11-4)12-6(3)9/h4H,1-3H3
(3)Std. InChIKey: VPKIUOQJQJVLRW-UHFFFAOYSA-N 

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