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Conditions | Yield |
---|---|
With dicyclohexyl-carbodiimide In tetrahydrofuran at 0 - 20℃; for 20h; Inert atmosphere; | 40% |
With dmap; dicyclohexyl-carbodiimide In dichloromethane | |
With N-propanesulfonic acid pyridinium hydrogen sulfate at 105℃; for 0.333333h; Microwave irradiation; | |
With 1-methyl-3-(4-sulfobutyl)-1H-imidazol-3-ium hydrogensulfate at 130℃; for 2h; Reagent/catalyst; |
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In N,N-dimethyl acetamide at 90℃; for 0.5h; |
hexyl 2-benzyloxybenzoate
salicylic acid hexyl ester
Conditions | Yield |
---|---|
With hydrogen; acetic acid; palladium hydroxide - carbon In ethyl acetate for 12h; | 95 mg |
Conditions | Yield |
---|---|
In acetonitrile at 150℃; for 0.0833333h; Microwave irradiation; solid phase reaction; |
C13H28N2O
salicylic acid
A
1,3-diisopropylurea
B
salicylic acid hexyl ester
Conditions | Yield |
---|---|
In acetonitrile at 120℃; for 0.0833333h; Microwave irradiation; |
Conditions | Yield |
---|---|
With cation-exchange resin 001x7 modified with Ce(SO4)2 at 94.84℃; under 760.051 Torr; for 12h; |
Conditions | Yield |
---|---|
With 1-Methylpyrrolidine; potassium carbonate at 75℃; for 2h; Molecular sieve; | 78% |
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 20℃; for 1h; | 71% |
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 40℃; for 20h; Inert atmosphere; | 66% |
Conditions | Yield |
---|---|
With sodium tetrahydroborate; cetyltrimethylammonim bromide In water; acetonitrile at 20℃; | 84 % Chromat. |
The Hexyl salicylate, with the CAS registry number 6259-76-3, is also known as n-Hexyl 2-hydroxybenzoate. Its EINECS registry number is 228-408-6. This chemical's molecular formula is C13H18O3 and molecular weight is 222.28. What's more, its IUPAC name is called Hexyl 2-hydroxybenzoate. It should be stored in a cool, dry and well-ventilated place. This chemical can be prepared by salicylic acid with hexyl alcohol via esterification. This reaction needs reagent sulfuric acid. It can be used as modifier, coordination agent and fixative.
Physical properties about Hexyl salicylate are: (1)ACD/LogP: 5.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.07; (4)ACD/LogD (pH 7.4): 5.00; (5)ACD/BCF (pH 5.5): 4193.89; (6)ACD/BCF (pH 7.4): 3594.89; (7)ACD/KOC (pH 5.5): 13627.00; (8)ACD/KOC (pH 7.4): 11680.69; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 63.072 cm3; (15)Molar Volume: 208.29 cm3; (16)Polarizability: 25.004×10-24cm3; (17)Surface Tension: 40.688 dyne/cm; (18)Density: 1.067 g/cm3; (19)Flash Point: 119.273 °C; (20)Enthalpy of Vaporization: 56.637 kJ/mol; (21)Boiling Point: 304.265 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
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=C(OCCCCCC)c1ccccc1O
(2) InChI: InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3
(3) InChIKey: DUKPKQFHJQGTGU-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. 13, Pg. 807, 1975. | |
rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 807, 1975. |