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CAS No.: | 695-06-7 |
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Name: | 4-Hexanolide |
Article Data: | 70 |
Molecular Structure: | |
Formula: | C6H10O2 |
Molecular Weight: | 114.144 |
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; |
EINECS: | 211-778-8 |
Density: | 1.003 g/cm3 |
Melting Point: | -18 °C |
Boiling Point: | 214.904 °C at 760 mmHg |
Flash Point: | 79.338 °C |
Solubility: | 77g/L at 20℃ |
Appearance: | colourless to pale yellow liquid with a herbaceous, sweet odour |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 26.30000 |
LogP: | 1.10200 |
Conditions | Yield |
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With dodecacarbonyltetrarhodium(0); triphenylphosphine; isopropyl alcohol at 220℃; for 1h; | 91% |
hexan-4-olide
Conditions | Yield |
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With nickel; isopropyl alcohol for 0.25h; Heating; | 90% |
Conditions | Yield |
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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% |
5-hexanolide
hexan-4-olide
Conditions | Yield |
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With W(OTf)6 at 180℃; for 10h; Schlenk technique; Ionic liquid; Inert atmosphere; Green chemistry; | 86% |
With hydrogen iodide at 125℃; for 4h; |
4-Methoxymethoxy-hexanoic acid trimethylhydrazide
hexan-4-olide
Conditions | Yield |
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With perchloric acid In dichloromethane for 8h; Ambient temperature; | 85% |
Conditions | Yield |
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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. |
γ-Hydroxycapronitril
hexan-4-olide
Conditions | Yield |
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With Rhodococcus rhodochrous IFO 15564 at 30℃; phosphate buffer, pH 6; | 79% |
Conditions | Yield |
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With trifluorormethanesulfonic acid In nitromethane for 3h; Heating; | 77% |
With sulfuric acid |
Conditions | Yield |
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In benzene alkalical hydrolysis; | 71% |
hept-6-en-3-ol
hexan-4-olide
Conditions | Yield |
---|---|
With cethyltrimethylammonium permanganate In chloroform at 25℃; for 4h; | 69% |
With (bipyH2)-CrOCl5 In dichloromethane Heating; | 40% |
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 %.
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 %.
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. |