1,4-Pentadien-3-ol - CAS 922-65-6

Catalog:	BB040469
Product Name:	1,4-Pentadien-3-ol
CAS:	922-65-6
Synonyms:	penta-1,4-dien-3-ol

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Computed Properties

IUPAC Name:	penta-1,4-dien-3-ol
Description:	1,4-Pentadien-3-ol (CAS# 922-65-6) is a weak mutagen and is a volatile compound found in heated triolein and trilinolein oils.
Molecular Weight:	84.12
Molecular Formula:	C5H8O
Canonical SMILES:	C=CC(C=C)O
InChI:	InChI=1S/C5H8O/c1-3-5(6)4-2/h3-6H,1-2H2
InChI Key:	ICMWSAALRSINTC-UHFFFAOYSA-N
Boiling Point:	115-116 °C
Density:	0.865 g/cm³
Appearance:	Clear liquid
MDL:	MFCD00008633
LogP:	0.71930

Publication Number	Title	Priority Date
CN-112661725-A	Synthetic method of sex pheromone of fall webworm	20201223
US-2021324169-A1	Engineering a porous conductive pedot:pss-dvs scaffold for microbial fuel cell air cathodes	20200403
WO-2021195626-A1	The use of molecularly imprinted polymers for the rapid detection of emerging viral outbreaks	20200327
US-2021189128-A1	Crosslinkable compositions	20191223
US-2021174983-A1	Compositions for the filling of high aspect ratio vertical interconnect access (via) holes	20191204

PMID	Publication Date	Title	Journal
21697875	20110619	An efficient synthesis of loline alkaloids	Nature chemistry
16435851	20060202	Synthetic studies on amphidinolide B1	Organic letters

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P312, P303+P361+P353, P330, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	49
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	84.057514874
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	84.057514874
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1