1,5-Hexadien-3-ol - CAS 924-41-4

Catalog:	BB040513
Product Name:	1,5-Hexadien-3-ol
CAS:	924-41-4
Synonyms:	hexa-1,5-dien-3-ol

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Computed Properties

IUPAC Name:	hexa-1,5-dien-3-ol
Description:	1,5-Hexadien-3-ol (CAS# 924-41-4) is a reactant used in the synthesis of laurencia metabolite obtusenye.
Molecular Weight:	98.14
Molecular Formula:	C6H10O
Canonical SMILES:	C=CCC(C=C)O
InChI:	InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3-4,6-7H,1-2,5H2
InChI Key:	SZYLTIUVWARXOO-UHFFFAOYSA-N
Boiling Point:	133-134 °C
Purity:	95 %
Density:	0.878 g/mL at 25 °C (lit.)
Appearance:	Clear colorless to slightly yellow liquid
Storage:	Refrigerator (+4 °C)
MDL:	MFCD00008662
LogP:	1.10940

Publication Number	Title	Priority Date
WO-2021195626-A1	The use of molecularly imprinted polymers for the rapid detection of emerging viral outbreaks	20200327
US-2021174983-A1	Compositions for the filling of high aspect ratio vertical interconnect access (via) holes	20191204
WO-2021106746-A1	Composition for fiber-reinforced resin, fiber-reinforced resin, molded article, method for using composition for fiber-reinforced resin, method for reinforcing fiber-reinforced resin, and method for producing fiber-reinforced resin	20191127
JP-2020169147-A	How to make alkapoliene	20190404
JP-2020169148-A	How to make alkapoliene	20190404

PMID	Publication Date	Title	Journal
15387524	20040930	Regioselective cross-metathesis reaction induced by steric hindrance	Organic letters
12916968	20030821	Enantioselective total synthesis of (+)-rogioloxepane A	Organic letters
12812500	20030625	Enantioselective total synthesis of (+)-obtusenyne	Journal of the American Chemical Society
12636396	20030321	Concerted rearrangement versus heterolytic cleavage in anionic [2,3]- and [3,3]-sigmatropic shifts. A DFT study of relationships among anion stabilities, mechanisms, and rates	The Journal of organic chemistry
11681934	20011102	The anionic oxy-Cope rearrangement: using chemical reactivity to reveal the facile isomerization of the parent substrates in the gas phase	The Journal of organic chemistry

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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:	66.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	98.073164938
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	98.073164938
Rotatable Bond Count:	3
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3