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Hexyl salicylate

  • Name Hexyl salicylate
  • EINECS228-408-6
  • CAS No. 6259-76-3
  • Density1.067 g/cm3
  • PSA46.53000
  • LogP3.12930
  • Solubility0.28g/L(37 oC)
  • Melting PointN/A
  • FormulaC13H18O3
  • Boiling Point304.265 °C at 760 mmHg
  • Molecular Weight222.284
  • Flash Point119.273 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety26-36
  • Risk Codes36/37/38
  • Molecular Structure
    Molecular Structure of 6259-76-3 (Hexyl salicylate)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data14

Hexyl salicylate Synthetic route

69-72-7

salicylic acid

111-27-3

hexan-1-ol

6259-76-3

salicylic acid hexyl ester

Conditions
ConditionsYield
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;
111-25-1

1-bromo-hexane

69-72-7

salicylic acid

6259-76-3

salicylic acid hexyl ester

Conditions
ConditionsYield
With sodium hydrogencarbonate In N,N-dimethyl acetamide at 90℃; for 0.5h;
1330047-14-7

hexyl 2-benzyloxybenzoate

6259-76-3

salicylic acid hexyl ester

Conditions
ConditionsYield
With hydrogen; acetic acid; palladium hydroxide - carbon In ethyl acetate for 12h;95 mg

C14H27N2OPol

69-72-7

salicylic acid

6259-76-3

salicylic acid hexyl ester

Conditions
ConditionsYield
In acetonitrile at 150℃; for 0.0833333h; Microwave irradiation; solid phase reaction;
123196-37-2

C13H28N2O

69-72-7

salicylic acid

A

4128-37-4

1,3-diisopropylurea

B

6259-76-3

salicylic acid hexyl ester

Conditions
ConditionsYield
In acetonitrile at 120℃; for 0.0833333h; Microwave irradiation;
90-02-8

salicylaldehyde

111-27-3

hexan-1-ol

6259-76-3

salicylic acid hexyl ester

Conditions
ConditionsYield
With cation-exchange resin 001x7 modified with Ce(SO4)2 at 94.84℃; under 760.051 Torr; for 12h;
6259-76-3

salicylic acid hexyl ester

572-09-8

2,3,4,6-tetra-O-acetyl-α-D-glucopyranosyl bromide

2-hexoxycarbonylphenyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside

Conditions
ConditionsYield
With 1-Methylpyrrolidine; potassium carbonate at 75℃; for 2h; Molecular sieve;78%
6259-76-3

salicylic acid hexyl ester

814-68-6

acryloyl chloride

hexyl 2-(acryloyloxy)benzoate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 1h;71%
6259-76-3

salicylic acid hexyl ester

75-36-5

acetyl chloride

hexyl acetylsalicylate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 40℃; for 20h; Inert atmosphere;66%
6259-76-3

salicylic acid hexyl ester

90-01-7

salicylic alcohol

Conditions
ConditionsYield
With sodium tetrahydroborate; cetyltrimethylammonim bromide In water; acetonitrile at 20℃;84 % Chromat.

Hexyl salicylate Specification

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.

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