Hexyl salicylate - CAS 6259-76-3

Catalog:	BB031678
Product Name:	Hexyl salicylate
CAS:	6259-76-3
Synonyms:	hexyl 2-hydroxybenzoate

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	hexyl 2-hydroxybenzoate
Description:	Hexyl salicylate (CAS# 6259-76-3) is a fragrance material removed during wastewater treatment in Europe and USA.
Molecular Weight:	222.28
Molecular Formula:	C13H18O3
Canonical SMILES:	CCCCCCOC(=O)C1=CC=CC=C1O
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
InChI Key:	DUKPKQFHJQGTGU-UHFFFAOYSA-N
Boiling Point:	290 °C (lit.)
Flash Point:	>230 °F
Purity:	95 %
Density:	1.04 g/cm³
Appearance:	Dry powder, Liquid, Other solid
LogP:	3.12930
Refractive Index:	n20/D 1.505(lit.)

Publication Number	Title	Priority Date
CN-113462471-A	Plastic particle flavoring essence and preparation method thereof	20210705
CN-112981936-A	Convenient-to-wear student garment with antibacterial function	20210319
JP-2021066754-A	Pharmaceutical composition, incense stick for pest control, and method for enhancing diffusion of insecticidal components using them	20210205
KR-102242940-B1	Method for preparing a non-reducing cleaning composition containing vegetable extracts and a non-reducing cleaning composition prepared thereby	20210119
KR-102242215-B1	Color cosmetic composition comprising color base and extract reacted with enzyme of low temperature and high pressure	20210108

PMID	Publication Date	Title	Journal
27965148	20170401	An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens	Toxicology in vitro : an international journal published in association with BIBRA
22320888	20120101	Determination of the shell permeability of microcapsules with a core of oil-based active ingredient	Journal of microencapsulation
17959274	20080601	Design and evaluation of anacardic acid derivatives as anticavity agents	European journal of medicinal chemistry
17356770	20070328	Effective and efficient photoluminescence of salicylate-ligating terbium(III) clusters stabilized by multiple phenyl-phenyl interactions	Chemical communications (Cambridge, England)
18022307	20070101	Fragrance material review on hexyl salicylate	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association

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GHS Hazard Statement:	H315 (30.12%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P333+P313, P337+P313, P362, P363, P391, and P501
Signal Word:	Warning

Complexity:	203
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.125594432
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.125594432
Rotatable Bond Count:	7
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.7