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706-14-9

Basic Information
CAS No.: 706-14-9
Name: 2(3H)-Furanone,5-hexyldihydro-
Article Data: 70
Cas Database
Molecular Structure:
Molecular Structure of 706-14-9 (2(3H)-Furanone,5-hexyldihydro-)
Formula: C10H18O2
Molecular Weight: 170.252
Synonyms: Capricacid, g-hydroxy-, lactone (4CI);Decanoic acid, 4-hydroxy-, g-lactone (6CI,7CI);(RS)-g-Decalactone;2-Decalactone;4-Decanolide;4-Hexyl-4-butanolide;4-Hydroxydecanoic acid gamma-lactone;4-Hydroxydecanoic acid lactone;5-Hexyldihydro-2(3H)-furanone;5-Hexyltetrahydro-2-furanone;Decanolactone;g-Hexyl-g-butyrolactone;g-Hexylbutyrolactone;
EINECS: 211-892-8
Density: 0.947 g/cm3
Melting Point: N/A
Boiling Point: 266.685 °C at 760 mmHg
Flash Point: 105.788 °C
Solubility: N/A
Appearance: clear colourless to pale yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39-36
Transport Information: N/A
PSA: 26.30000
LogP: 2.66240
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The gamma-Decalactone, with the CAS registry number 706-14-9, is also known as 4-Hydroxydecanoic acid gamma-lactone. It belongs to the product category of Lactone flavors. Its EINECS number is 211-892-8. This chemical's molecular formula is C10H18O2 and molecular weight is 170.25. What's more, its systematic name is 5-Hexyldihydro-2(3H)-furanone. Its classification code is Skin / Eye Irritant. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. It can be used to prepared food and soap. It is used as daily cosmetics essence, and it can also be used as flavor enhancer of margarine. 

Physical properties of gamma-Decalactone are: (1)ACD/LogP: 2.451; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.45; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 42.95; (6)ACD/BCF (pH 7.4): 42.95; (7)ACD/KOC (pH 5.5): 513.47; (8)ACD/KOC (pH 7.4): 513.47; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 48.041 cm3; (15)Molar Volume: 179.856 cm3; (16)Polarizability: 19.045×10-24cm3; (17)Surface Tension: 31.02 dyne/cm; (18)Density: 0.947 g/cm3; (19)Flash Point: 105.788 °C; (20)Enthalpy of Vaporization: 50.467 kJ/mol; (21)Boiling Point: 266.685 °C at 760 mmHg; (22)Vapour Pressure: 0.009 mmHg at 25°C.

Preparation: this chemical can be prepared by decane-1,4-diol at the ambient temperature. This reaction will need reagents NaBrO2·3H2O, NaHCO3, 4-(benzyloxy)-2,2,6,6-tetramethylpiperidine-1-oxyl and solvents CH2Cl2, H2O with the reaction time of 3 hours. The yield is about 99%.

gamma-Decalactone can be prepared by decane-1,4-diol at the ambient temperature

Uses of gamma-Decalactone: it can be used to produce 5-hexyl-dihydro-furan-2-one at the temperature of 30 °C. It will need reagents aq. KOH, 2-methyl-propan-2-ol with the reaction time of 15 hours. The yield is about 90%.

gamma-Decalactone can be used to produce 5-hexyl-dihydro-furan-2-one at the temperature of 30 °C

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(CCCCCC)CC1
(2)Std. InChI: InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
(3)Std. InChIKey: IFYYFLINQYPWGJ-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02795.