(S)-3-Hydroxy-1-octyne - CAS 32556-71-1

Catalog:	BB021331
Product Name:	(S)-3-Hydroxy-1-octyne
CAS:	32556-71-1
Synonyms:	(3S)-1-octyn-3-ol; (3S)-oct-1-yn-3-ol

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Computed Properties

IUPAC Name:	(3S)-oct-1-yn-3-ol
Description:	(S)-3-Hydroxy-1-octyne (CAS# 32556-71-1) is a useful research chemical.
Molecular Weight:	126.20
Molecular Formula:	C8H14O
Canonical SMILES:	CCCCCC(C#C)O
InChI:	InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3/t8-/m1/s1
InChI Key:	VUGRNZHKYVHZSN-MRVPVSSYSA-N
Boiling Point:	100 °C (20 torr)
Density:	0.864 g/cm³
MDL:	MFCD00191475
LogP:	1.56080

Publication Number	Title	Priority Date
CA-2952927-A1	Metal-catalyzed asymmetric 1,4-conjugate addition of vinylboron compounds to 2-substituted-4-oxy- cyclopent-2-en-1-ones yielding prostaglandins and prostaglandin analogs	20140710
CA-2952927-C	Metal-catalyzed asymmetric 1,4-conjugate addition of vinylboron compounds to 2-substituted-4-oxy- cyclopent-2-en-1-ones yielding prostaglandins and prostaglandin analogs	20140710
EP-3166918-A1	Metal-catalyzed asymmetric 1,4-conjugate addition of vinylboron compounds to 2-substituted-4-oxy- cyclopent-2-en-1-ones yielding prostaglandins and prostaglandin analogs	20140710
EP-3166918-B1	Metal-catalyzed asymmetric 1,4-conjugate addition of vinylboron compounds to 2-substituted-4-oxy- cyclopent-2-en-1-ones yielding prostaglandins and prostaglandin analogs	20140710
JP-6643308-B2	Metal-catalyzed asymmetric 1,4-conjugate addition of vinyl boron compounds to 2-substituted-4-oxy-cyclopent-2-en-1-ones to yield prostaglandins and prostaglandin analogs	20140710

PMID	Publication Date	Title	Journal
15527317	20041112	A straightforward synthesis of (-)-phaseolinic acid	The Journal of organic 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+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	98.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
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:	4
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2