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4-Hexanolide
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Name

4-Hexanolide

 EINECS 211-778-8
CAS No. 695-06-7 Density 1.003 g/cm3
PSA 26.30000 LogP 1.10200
Solubility 77g/L at 20℃ Melting Point -18 °C
Formula C6H10O2 Boiling Point 214.904 °C at 760 mmHg
Molecular Weight 114.144 Flash Point 79.338 °C
Transport Information N/A Appearance colourless to pale yellow liquid with a herbaceous, sweet odour
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 695-06-7 (4-Hexanolide) Hazard Symbols IrritantXi
Synonyms

Caproicacid, g-hydroxy-, lactone (4CI);Hexanoic acid, 4-hydroxy-, g-lactone (7CI);4-Ethyl-4-butanolide;4-Hydroxyhexanoic acid lactone;5-Ethyldihydro-2(3H)-furanone;5-Ethyltetrahydro-2-furanone;g-Ethyl-g-butyrolactone;

Article Data 70

4-Hexanolide Synthetic route

2407-43-4

5-ethyl-5H-furan-2-one

695-06-7

hexan-4-olide

Conditions
ConditionsYield
With dodecacarbonyltetrarhodium(0); triphenylphosphine; isopropyl alcohol at 220℃; for 1h;91%

(4R,5S)-5-Ethyl-4-iodo-dihydro-furan-2-one

695-06-7

hexan-4-olide

Conditions
ConditionsYield
With nickel; isopropyl alcohol for 0.25h; Heating;90%
4219-24-3

hex-3-enoic acid

695-06-7

hexan-4-olide

Conditions
ConditionsYield
With calcium(II) bis(trifluoromethanesulfonyl)imide; tert-butylammonium hexafluorophosphate(V) at 80℃; for 2h; Sealed tube;88%
With chloro-trimethyl-silane; water; sodium iodide In hexane for 44h; Ambient temperature;66%
823-22-3, 26991-67-3

5-hexanolide

695-06-7

hexan-4-olide

Conditions
ConditionsYield
With W(OTf)6 at 180℃; for 10h; Schlenk technique; Ionic liquid; Inert atmosphere; Green chemistry;86%
With hydrogen iodide at 125℃; for 4h;
128756-18-3

4-Methoxymethoxy-hexanoic acid trimethylhydrazide

695-06-7

hexan-4-olide

Conditions
ConditionsYield
With perchloric acid In dichloromethane for 8h; Ambient temperature;85%
502-44-3

hexahydro-2H-oxepin-2-one

695-06-7

hexan-4-olide

Conditions
ConditionsYield
With W(OTf)6 at 180℃; for 10h; Catalytic behavior; Reagent/catalyst; Temperature; Time; Schlenk technique; Ionic liquid; Inert atmosphere; Green chemistry;85%
With silica-alumina In water at 374.84℃; under 750.075 Torr; Kinetics; Flow conditions;
With W(OTf)6 at 150℃; for 10h; Reagent/catalyst; Temperature; Green chemistry;99 %Chromat.
51827-43-1

γ-Hydroxycapronitril

695-06-7

hexan-4-olide

Conditions
ConditionsYield
With Rhodococcus rhodochrous IFO 15564 at 30℃; phosphate buffer, pH 6;79%
1577-18-0

(E)-3-hexenoic acid

695-06-7

hexan-4-olide

Conditions
ConditionsYield
With trifluorormethanesulfonic acid In nitromethane for 3h; Heating;77%
With sulfuric acid
106-88-7

ethyloxirane

C20H15NP(1-)*Na(1+)

695-06-7

hexan-4-olide

Conditions
ConditionsYield
In benzene alkalical hydrolysis;71%
19781-77-2

hept-6-en-3-ol

695-06-7

hexan-4-olide

Conditions
ConditionsYield
With cethyltrimethylammonium permanganate In chloroform at 25℃; for 4h;69%
With (bipyH2)-CrOCl5 In dichloromethane Heating;40%

4-Hexanolide Consensus Reports

Reported in EPA TSCA Inventory.

4-Hexanolide Specification

The 4-Hexanolide, with the CAS registry number 695-06-7, is also known as 5-Ethyldihydro-2(3H)-furanone. It belongs to the product categories of Heterocycles; Lactone Flavors. Its EINECS registry number is 211-778-8. This chemical's molecular formula is C6H10O2 and molecular weight is 114.14. What's more, its IUPAC name is called 5-Ethyloxolan-2-one. It should be stored in a cool, dry and well-ventilated place.

Physical properties about 4-Hexanolide are: (1)ACD/LogP: 0.413; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 1.21; (6)ACD/BCF (pH 7.4): 1.21; (7)ACD/KOC (pH 5.5): 39.98; (8)ACD/KOC (pH 7.4): 39.98; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.432; (14)Molar Refractivity: 29.509 cm3; (15)Molar Volume: 113.829 cm3; (16)Polarizability: 11.698×10-24cm3; (17)Surface Tension: 29.002 dyne/cm; (18)Density: 1.003 g/cm3; (19)Flash Point: 79.338 °C; (20)Enthalpy of Vaporization: 45.124 kJ/mol; (21)Boiling Point: 214.904 °C at 760 mmHg; (22)Vapour Pressure: 0.152 mmHg at 25 °C.

Preparation of 4-Hexanolide: this chemical can be prepared by hept-6-en-3-ol. This reaction needs reagent cetyltrimethylammonium permanganate and solvent CHCl3 at temperature of 25 °C. The reaction time is 4 hours. The yield is 69 %.

4-Hexanolide can be prepared by hept-6-en-3-ol.

Uses of 4-Hexanolide: (1) it is used as flavor; (2) it is used to produce other chemicals. For example, it can react with methanol to get 4-chloro-hexanoic acid methyl ester. The reaction occurs with reagent HCl and solvent methanol at temperature of 0 °C. The yield is 48 %.

4-Hexanolide can react with methanol to get 4-chloro-hexanoic acid methyl ester.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OC(CC)CC1
(2) InChI: InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
(3) InChIKey: JBFHTYHTHYHCDJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 794, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 794, 1979.

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