Hexylbenzene - CAS 1077-16-3

Catalog:	BB002124
Product Name:	Hexylbenzene
CAS:	1077-16-3
Synonyms:	hexylbenzene

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Computed Properties

IUPAC Name:	hexylbenzene
Description:	Hexylbenzene (CAS# 1077-16-3) is a product formed during deep-fat frying of oils.
Molecular Weight:	162.27
Molecular Formula:	C12H18
Canonical SMILES:	CCCCCCC1=CC=CC=C1
InChI:	InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
InChI Key:	LTEQMZWBSYACLV-UHFFFAOYSA-N
Boiling Point:	226 °C
Melting Point:	-61 °C
Purity:	97 %
Density:	0.861 g/cm³
Appearance:	Liquid
MDL:	MFCD00009526
LogP:	3.80940
Vapor Pressure:	0.12 [mmHg]

Publication Number	Title	Priority Date
CN-113429302-A	Naphthofluorene derivative, luminescent material, luminescent element and consumer product	20210827
CN-113429385-A	Thioxanthene derivatives and their use	20210827
CN-113429393-A	Anthracene-indole derivative, material for organic electroluminescent element, light-emitting element, and consumer product	20210826
CN-113429395-A	Imidazole derivative, organic electroluminescent material, light-emitting element, and consumer product	20210727
CN-113461718-A	Polycyclic aromatic compound and organic electroluminescent element	20210712

PMID	Publication Date	Title	Journal
22479695	20120521	Ultra-high performance liquid chromatography-tandem mass spectrometry for the analysis of phenicol drugs and florfenicol-amine in foods	The Analyst
22326185	20120323	Design of peptide standards with the same composition and minimal sequence variation to monitor performance/selectivity of reversed-phase matrices	Journal of chromatography. A
21907644	20120201	Online extraction toxicological MS(n) screening system for serum and heparinized plasma and comparison of screening results between plasma and urine in the context of clinical data	Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
22204871	20120115	Implementation of a cost-effective HPLC/UV-approach for medical routine quantification of donepezil in human serum	Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
22038588	20120101	Quantitative determination of taurine and related biomarkers in urine by liquid chromatography-tandem mass spectrometry	Analytical and bioanalytical chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	90.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.140850574
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	162.140850574
Rotatable Bond Count:	5
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.5