2-Octyn-1-ol - CAS 20739-58-6

Catalog:	BB016249
Product Name:	2-Octyn-1-ol
CAS:	20739-58-6
Synonyms:	oct-2-yn-1-ol

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Computed Properties

IUPAC Name:	oct-2-yn-1-ol
Description:	2-Octyn-1-ol (CAS# 20739-58-6) is used as a possible descriptor for toxicity prediction through electrophilicity. This compound is also found in Ixora pavetta Vahl. which is a small tree that is used for treatment of diarrhea, dysentery, urinary disorder, leukorrheavernal diseases and sedative.
Molecular Weight:	126.20
Molecular Formula:	C8H14O
Canonical SMILES:	CCCCCC#CCO
InChI:	InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-5,8H2,1H3
InChI Key:	TTWYFVOMGMBZCF-UHFFFAOYSA-N
Boiling Point:	103 °C
Purity:	97.0 %
Density:	0.880 g/cm³
Appearance:	Colorless to yellow liquid
MDL:	MFCD00039542
LogP:	1.56240

Publication Number	Title	Priority Date
CN-113017053-A	Sheep bone soup rich in oleic acid and volatile flavor substances and preparation method thereof	20210416
US-2021230112-A1	Nanomaterials	20200109
US-2021188800-A1	Lanthionine c-like protein 2 ligands, cells prepared therewith, and therapies using same	20191220
WO-2021127472-A1	Lanthionine c-like protein 2 ligands, cells prepared therewith, and therapies using same	20191220
WO-2020223672-A1	Functionalized cyclic polymers and methods of preparing same	20190501

PMID	Publication Date	Title	Journal
11454463	20010806	Synthesis and biological activities of novel structural analogues of 2-arachidonoylglycerol, an endogenous cannabinoid receptor ligand	Bioorganic & medicinal chemistry letters
11409993	20010601	Identification of potent odorants formed by autoxidation of arachidonic acid: structure elucidation and synthesis of (E,Z,Z)-2,4,7-tridecatrienal	Journal of agricultural and food chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	104
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.104465066
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	126.104465066
Rotatable Bond Count:	3
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2