cis-3-Hexen-1-ol - CAS 928-96-1

Technical Data

IUPAC Name:	(Z)-hex-3-en-1-ol
Description:	cis-3-Hexen-1-ol (CAS# 928-96-1) is a naturally occuring compound that has the smell of freshly cut grass and is used to obtain a "green" taste/smell in certain flavours and fragrances.
Molecular Weight:	100.16
Molecular Formula:	C6H12O
Canonical SMILES:	CCC=CCCO
InChI:	InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
InChI Key:	UFLHIIWVXFIJGU-ARJAWSKDSA-N
Boiling Point:	156.50 °C (EPI 4.0)
Melting Point:	-60°C
Flash Point:	44°C
Purity:	98.0 %
Density:	0.848 g/cm³
Solubility:	Very slightly soluble in water.
Appearance:	Colorless liquid
Storage:	Store tightly sealed under inert gas in a cool, well-ventilated area.
MDL:	MFCD00063217
LogP:	1.33500
Refractive Index:	1.439 : 1.441 at 20 deg C
Stability:	Stable. Substances to be avoided include strong oxidizing agents and strong acids. Flammable.
Vapor Pressure:	0.94 mm Hg at 25 °C (est)

GHS Hazard Statement:	H226 (99.56%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P280, P303+P361+P353, P305+P351+P338, P337+P313, P370+P378, P403+P235, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-11033516-B1	Combination therapies with disulfiram	20200918
WO-2021117910-A1	Absorbent article and package for absorbent article	20191227
WO-2021122684-A1	Dodecandien-1-ol and dodecen-1-ol or mixtures thereof as aroma chemicals	20191220
WO-2021122945-A1	Powdery, musky odorant macrocycles	20191220
WO-2021123018-A1	Soap composition	20191220

PMID	Publication Date	Title	Journal
23001219	20121107	Green production of polymer-supported PdNPs: application to the environmentally benign catalyzed synthesis of cis-3-hexen-1-ol under flow conditions	Dalton transactions (Cambridge, England : 2003)
22367632	20121001	Three new aliphatic glycosides from the leaves of Antidesma japonicum Sieb. et Zucc	Journal of natural medicines
23107675	20120915	Characterisation of bound volatile compounds of a low flavour kiwifruit species: Actinidia eriantha	Food chemistry
22519706	20120901	The rice hydroperoxide lyase OsHPL3 functions in defense responses by modulating the oxylipin pathway	The Plant journal : for cell and molecular biology
22714804	20120901	Genetic variation in the odorant receptor OR2J3 is associated with the ability to detect the 'grassy' smelling odor, cis-3-hexen-1-ol	Chemical senses

Complexity:	48.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	100.088815002
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	100.088815002
Rotatable Bond Count:	3
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3