1-Butyl-4-ethynylbenzene - CAS 79887-09-5

Catalog:	BB036423
Product Name:	1-Butyl-4-ethynylbenzene
CAS:	79887-09-5
Synonyms:	1-butyl-4-ethynylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-butyl-4-ethynylbenzene
Description:	1-Butyl-4-ethynylbenzene (CAS# 79887-09-5) is a useful research chemical.
Molecular Weight:	158.24
Molecular Formula:	C12H14
Canonical SMILES:	CCCCC1=CC=C(C=C1)C#C
InChI:	InChI=1S/C12H14/c1-3-5-6-12-9-7-11(4-2)8-10-12/h2,7-10H,3,5-6H2,1H3
InChI Key:	ZVWWYEHVIRMJIE-UHFFFAOYSA-N
Boiling Point:	225.2 ℃ at 760 mmHg
Purity:	> 96.0 % (GC)
Density:	0.906 g/cm³
Appearance:	Colorless to yellow liquid
Storage:	Inert atmosphere. Keep cold.
MDL:	MFCD00173885
LogP:	3.01050

Publication Number	Title	Priority Date
US-2015124210-A1	Liquid crystal compound with negative dielectric anisotropy, liquid crystal display, and optoelectronic device	20131105
US-9163178-B2	Liquid crystal compound with negative dielectric anisotropy, liquid crystal display, and optoelectronic device	20131105
WO-2015024635-A1	Alkinyl-tolanes, liquid-crystal mixtures containing them and components for high-frequency technology	20130823
US-2015309040-A1	Megastokes Amino-Triazolyl-Bodipy Compounds And Applications To Live Neuron Staining And Human Serum Albumin FA1 Drug Site Probing	20121226
WO-2014104975-A1	Megastokes amino-triazolyl-bodipy compounds and applications to live neuron staining and human serum albumin fa1 drug site probing	20121226

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261-P305+P351+P338
Signal Word:	Warning

Complexity:	152
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.109550447
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	158.109550447
Rotatable Bond Count:	4
Topological Polar Surface Area:	0
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4