CAS No.695-06-7,4-Hexanolide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	695-06-7
Name:	4-Hexanolide
Article Data:	70

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

Synthetic route

: 2407-43-4
5-ethyl-5H-furan-2-one

: 695-06-7
hexan-4-olide

Conditions

Conditions	Yield
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

Conditions	Yield
With nickel; isopropyl alcohol for 0.25h; Heating;	90%

: 4219-24-3
hex-3-enoic acid

: 695-06-7
hexan-4-olide

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In benzene alkalical hydrolysis;	71%

: 19781-77-2
hept-6-en-3-ol

: 695-06-7
hexan-4-olide

Conditions

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

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Consensus Reports

Reported in EPA TSCA Inventory.

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.