3-Ethyl-1-pentyn-3-ol - CAS 6285-06-9

Catalog:	BB031845
Product Name:	3-Ethyl-1-pentyn-3-ol
CAS:	6285-06-9
Synonyms:	3-ethylpent-1-yn-3-ol

Technical Data

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Computed Properties

IUPAC Name:	3-ethylpent-1-yn-3-ol
Description:	3-Ethyl-1-pentyn-3-ol (CAS# 6285-06-9) is a useful research chemical.
Molecular Weight:	112.17
Molecular Formula:	C7H12O
Canonical SMILES:	CCC(CC)(C#C)O
InChI:	InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3
InChI Key:	PUNRPAWKFTXZIW-UHFFFAOYSA-N
Boiling Point:	138-140 °C
Density:	0.872 g/cm³
Appearance:	Light yellow clear liquid
LogP:	1.17070

Publication Number	Title	Priority Date
CN-113354511-A	Synthesis method of gem-1, 3-eneyne compound	20210609
CN-111807941-A	Method for synthesizing alpha-diketone compound by catalyzing with metal salt	20200731
WO-2021095685-A1	Ink composition for water-based ballpoint pens	20191113
WO-2020102892-A1	3'-unsaturated abscisic acid derivatives as aba antagonists	20181119
EP-3883915-A1	3'-unsaturated abscisic acid derivatives as aba antagonists	20181119

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	103
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:	3
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3