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6259-76-3

Basic Information
CAS No.: 6259-76-3
Name: Benzoic acid,2-hydroxy-, hexyl ester
Molecular Structure:
Molecular Structure of 6259-76-3 (Benzoic acid,2-hydroxy-, hexyl ester)
Formula: C13H18O3
Molecular Weight: 222.28
Synonyms: Salicylicacid, hexyl ester (6CI,7CI,8CI);1-Hexyl salicylate;n-Hexylsalicylate;
EINECS: 228-408-6
Density: 1.067 g/cm3
Melting Point:
Boiling Point: 304.265 °C at 760 mmHg
Flash Point: 119.273 °C
Solubility: 0.28g/L(37 oC)
Appearance:
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information:
PSA: 46.53000
LogP: 3.12930
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    Hexyl salicylateCAS No. : 6259-76-3Molecular formula: C13H18O34Structural formula: Molecular weight: 222.28Appearance: Colorless liquidAssay: 99%…

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    Product Name:Hexyl Salicylate CAS: 6259-76-3 MF: C13H18O3 MW: 222.28 EINECS: 228-408-6 Pre-REACH Code:05-2115365792-38-0000 bp 290 °C(l…

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  • hexyl salicylate

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    6259-76-3

    hexyl salicylate

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  • Hexyl 2-hydroxybenzoate

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    6259-76-3

    Hexyl 2-hydroxybenzoate

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    Hexyl salicylate

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  • Benzoic acid,2-hydroxy-, hexyl ester

  • Casno:

    6259-76-3

    Benzoic acid,2-hydroxy-, hexyl ester

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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.