2-Butyn-1-ol - CAS 764-01-2

Catalog:	BB035566
Product Name:	2-Butyn-1-ol
CAS:	764-01-2
Synonyms:	but-2-yn-1-ol

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Computed Properties

IUPAC Name:	but-2-yn-1-ol
Description:	2-Butyn-1-ol has been used to inhibit corrosion of iron in acidic solution.
Molecular Weight:	70.09
Molecular Formula:	C4H6O
Canonical SMILES:	CC#CCO
InChI:	InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3
InChI Key:	NEEDEQSZOUAJMU-UHFFFAOYSA-N
Boiling Point:	142-143 °C
Melting Point:	-2.2 °C
Purity:	> 97.0 % (GC)
Density:	0.937 g/cm³
Appearance:	Clear colourless to light yellow liquid
Storage:	Refrigerator
MDL:	MFCD00002914
LogP:	0.00200

Publication Number	Title	Priority Date
CN-111662322-A	Efficient green preparation method of sulfo-organic phosphonic acid derivative	20200720
WO-2021191838-A1	NAPHTHYRIDINE AND PYRIDO[3,4-c]PYRIDAZINE DERIVATIVES AS GABAA Î±5 RECEPTOR MODULATORS	20200326
WO-2021154959-A1	Molecular mobility enhancer or molecular drying enhancer	20200128
WO-2021095685-A1	Ink composition for water-based ballpoint pens	20191113
WO-2021092500-A1	Inhibitor of apoptosis (iap) protein antagonists	20191108

PMID	Publication Date	Title	Journal
20485794	20100607	Intrinsic acidity and electrophilicity of gaseous propargyl/allenyl carbocations	Organic & biomolecular chemistry
19943281	20100104	Platinum-catalyzed multi-step reaction of propargyl alcohols with N-heteroaromatics	Chemistry, an Asian journal
19464885	20090701	Synthesis and activity of quinolinylmethyl P1' alpha-sulfone piperidine hydroxamate inhibitors of TACE	Bioorganic & medicinal chemistry letters
19410464	20090601	Synthesis and activity of tryptophan sulfonamide derivatives as novel non-hydroxamate TNF-alpha converting enzyme (TACE) inhibitors	Bioorganic & medicinal chemistry
17606376	20070915	Structure-based design of TACE selective inhibitors: manipulations in the S1'-S3' pocket	Bioorganic & medicinal chemistry

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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, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	62.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	70.041864811
Formal Charge:	0
Heavy Atom Count:	5
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	70.041864811
Rotatable Bond Count:	0
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2