2-Heptyn-1-ol - CAS 1002-36-4

Catalog:	BB000141
Product Name:	2-Heptyn-1-ol
CAS:	1002-36-4
Synonyms:	hept-2-yn-1-ol

Technical Data

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Computed Properties

IUPAC Name:	hept-2-yn-1-ol
Description:	2-Heptyn-1-ol can be used to prepared to use as industrial microbicides.
Molecular Weight:	112.17
Molecular Formula:	C7H12O
Canonical SMILES:	CCCCC#CCO
InChI:	InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3
InChI Key:	OGDYROFIIXDTQK-UHFFFAOYSA-N
Boiling Point:	113 °C
Purity:	98.0 %
Density:	0.884 g/cm³
Appearance:	Colorless to yellow liquid
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD00039541
LogP:	1.17230

Publication Number	Title	Priority Date
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
CN-109456182-B	Synthesis of (5Z,7E) -dodeca-5, 7-dien-1-ol and its acetate and propionate	20181116
EP-3784674-A1	Tetrahydropyranooxazine derivatives having selective bace1 inhibitory activity	20180427
TW-201938094-A	Cooking apparatus and cooling method that includes a transformer that generates a secondary-side output that is supplied to an antenna immersed in oil/fat to emit an electric field to the oil/fat	20180302

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[66800-19-9]
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GHS Hazard Statement:	H334 (97.44%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement:	P261, P285, P304+P341, P342+P311, and P501
Signal Word:	Danger

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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7