5-Hexenenitrile - CAS 5048-19-1

Catalog:	BB027072
Product Name:	5-Hexenenitrile
CAS:	5048-19-1
Synonyms:	hex-5-enenitrile

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Computed Properties

IUPAC Name:	hex-5-enenitrile
Description:	5-Hexenenitrile (CAS# 5048-19-1) is used as a substance for the identification of the antibacterial and antioxidant constituents of the essential oils of cynanchum chinese and ligustrum compactum.
Molecular Weight:	95.14
Molecular Formula:	C6H9N
Canonical SMILES:	C=CCCCC#N
InChI:	InChI=1S/C6H9N/c1-2-3-4-5-6-7/h2H,1,3-5H2
InChI Key:	UNAQSRLBVVDYGP-UHFFFAOYSA-N
Boiling Point:	165 °C (lit.)
Density:	0.837 g/cm³
MDL:	MFCD00067056
LogP:	1.86628

Publication Number	Title	Priority Date
CN-113461569-A	Purification method of 6-aminocapronitrile and preparation method of adsorbent adopted by same	20210802
CN-113072451-A	Method for recycling reaction wastewater of key intermediate of hexamethylene diamine	20210414
CN-113072463-A	Method for recovering 6-aminocapronitrile from dehydration material of caprolactam ammoniation liquid	20210414
CN-112574335-A	Modified hydroxyl-terminated polybutadiene and preparation method and application thereof	20201209
CN-112574335-B	Modified hydroxyl-terminated polybutadiene and preparation method and application thereof	20201209

PMID	Publication Date	Title	Journal
21072775	20101101	Chemical composition and antimicrobial activity of volatiles from Degenia velebitica, a European stenoendemic plant of the Brassicaceae family	Chemistry & biodiversity
18201377	20080117	Combining two-directional synthesis and tandem reactions, part 11: second generation syntheses of (+/-)-hippodamine and (+/-)-epi-hippodamine	Beilstein journal of organic chemistry
17105284	20061122	Beckmann rearrangement of 15N-cyclohexanone oxime on zeolites silicalite-1, H-ZSM-5, and H-[B]ZSM-5 studied by solid-state NMR spectroscopy	Journal of the American Chemical Society

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P312, P321, P332+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	85.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	95.073499291
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	95.073499291
Rotatable Bond Count:	3
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4