3-Heptyn-1-ol - CAS 14916-79-1

Catalog:	BB010380
Product Name:	3-Heptyn-1-ol
CAS:	14916-79-1
Synonyms:	hept-3-yn-1-ol

Technical Data

Patents

Computed Properties

IUPAC Name:	hept-3-yn-1-ol
Description:	3-Heyptyn-1-ol was used in preparation and covalent modification of selective COX-2 inactivators.
Molecular Weight:	112.17
Molecular Formula:	C7H12O
Canonical SMILES:	CCCC#CCCO
InChI:	InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-3,6-7H2,1H3
InChI Key:	PSWHODJVUOXHKA-UHFFFAOYSA-N
Boiling Point:	80-82 °C (15 torr)
Purity:	> 97.0 % (GC)
Density:	0.882 g/cm³
Appearance:	Colourless liquid
MDL:	MFCD00039551
LogP:	1.17230

Publication Number	Title	Priority Date
US-2019265250-A1	Method of genome-wide direct identification of electrophile-sensing targets	20180223
EP-3668883-A1	Orthoester compositions for affinity purification of oligonucleotides	20170818
US-2020181124-A1	Orthoester compositions for affinity purification of oligonucleotides	20170818
US-2020190129-A1	Orthoester compositions for affinity purification of oligonucleotides	20170818
WO-2019036029-A1	ORTHOESTER COMPOSITIONS FOR AFFINITY PURIFICATION OF OLIGONUCLEOTIDES	20170818

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Complexity:	93.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.088815002
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	112.088815002
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6