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Hexyl salicylate

Product NameHexyl salicylate
CAS6259-76-3
MFC13H18O3
MW222.28
EINECS228-408-6
MOL File6259-76-3.mol

Chemical Properties

Boiling point	290 °C (lit.)
Density	1.04 g/mL at 25 °C (lit.)
vapor pressure	0.077Pa at 23℃
refractive index	n20/D 1.505(lit.)
Flash point	>230 °F
storage temp.	Sealed in dry,Room Temperature
solubility	Chloroform (Sparingly), DMSO (Slightly)
pka	8.17±0.30(Predicted)
form	liquid
color	Colourless oily liquid.
Odor	at 100.00 %. fresh herbal orchid green
Odor Type	herbal
biological source	synthetic
Water Solubility	0.28g/L(37 ºC)
BRN	2453103
Major Application	cleaning products cosmetics flavors and fragrances food and beverages personal care
Cosmetics Ingredients Functions	FRAGRANCE PERFUMING
Cosmetic Ingredient Review (CIR)	Hexyl salicylate (6259-76-3)
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
InChIKey	DUKPKQFHJQGTGU-UHFFFAOYSA-N
SMILES	CCCCCCOC(=O)c1ccccc1O
LogP	5.5 at 30℃
CAS DataBase Reference	6259-76-3(CAS DataBase Reference)
NIST Chemistry Reference	N-hexyl salicylate(6259-76-3)
EPA Substance Registry System	Hexyl salicylate (6259-76-3)

Safety Information

Hazard Codes	Xi
Risk Statements	36/37/38
Safety Statements	26-36
RIDADR	UN 3082 9 / PGIII
WGK Germany	2
RTECS	DH2207000
TSCA	TSCA listed
Storage Class	10 - Combustible liquids
Hazard Classifications	Aquatic Acute 1 Aquatic Chronic 1 Skin Irrit. 2 Skin Sens. 1
Toxicity	Both the acute oral LD₅₀ value in rats and the acute dermal LD₅₀ value in rabbits exceeded 5 g/kg (Moreno, 1975).

MSDS

Provider	Language
SigmaAldrich	English

Usage And Synthesis

Chemical Properties

Colorless and transparent oil liquid

Chemical Properties

Hexyl Salicylate has been reported in carnation flower absolute . It is a colorless liquid with a green, floral, spicy odor, reminiscent of azaleas. It is used for blossom and herbal notes in perfumes, for example, in soaps, personal hygiene products, and detergents.

Occurrence

Has apparently not been reported to occur in nature.

Uses

Hexyl salicylate may be used as an internal standard for the determination of allergenic ester, benzyl salicylate in propolis specimens using gas chromatography-mass spectrometry (GCMS), high-performance liquid chromatography (HPLC), and ultraviolet-visible (UVVis) spectrophotometry. It may also be used as a standard fragrance material for the quantification of the analyte in wastewater treatment plants using gas chromatography-mass spectrometry (GCMS).

Preparation

By methyl salicylate exchange with n-hexanol using a sodium methoxylate catalyst.

Definition

ChEBI: Hexyl salicylic acid is a benzoate ester.

General Description

Hexyl salicylate belongs to the class of flavor & fragrance standards, for use in food, beverage and cosmetic industry. These standards are widely used to add taste and/or smell to products without aroma, to mask unpleasant odors and to maintain stability of original flavor.

Flammability and Explosibility

Non flammable

Metabolism

Because of the widespread medicinal use of salicyclic acid and its derivatives, there is an extensive literature on the metabolism and excretion of these compounds. Most esters of salicyclic acid hydrolyse to salicylic acid in the body, but this occurs more readily with the lower esters, little of the amyl ester being split. A large proportion of salicylic acid is excreted unchanged by most species; salicyluric acid, gentisic acid, and salicylglucuronides are also known to be excreted (Williams. 1959). Salicylic acid has been found to be teratogenic to rats (Koshakji. 1972).

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