1,3-Cyclooctadiene - CAS 1700-10-3

Catalog:	BB012594
Product Name:	1,3-Cyclooctadiene
CAS:	1700-10-3
Synonyms:	(1Z,3Z)-cycloocta-1,3-diene

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Computed Properties

IUPAC Name:	(1Z,3Z)-cycloocta-1,3-diene
Description:	1,3-Cyclooctadiene (CAS# 1700-10-3) is a reagent used in the synthesis of catalytically active membranelike devices.
Molecular Weight:	108.18
Molecular Formula:	C8H12
Canonical SMILES:	C1CCC=CC=CC1
InChI:	InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2-
InChI Key:	RRKODOZNUZCUBN-CCAGOZQPSA-N
Boiling Point:	55 °C34 mmHg (lit.)
Melting Point:	-53--51 °C (lit.)
Flash Point:	95 °F
Purity:	95 %
Density:	0.873 g/mL at 20 °C (lit.)
Appearance:	Colourless liquid
Storage:	2-8 °C
MDL:	MFCD00001751
LogP:	2.67280

Publication Number	Title	Priority Date
US-2011003954-A1	Cyclobutene polymers and methods of making the same	20060823
US-2011313120-A1	Cyclobutene polymers and methods of making the same	20060823
US-2005261497-A1	Catalytic asymmetric hetero diels-alder reaction of a heteroaromatic C-nitroso dienophile: a novel method for synthesis of chiral non-racemic amino alcohols	20040102
US-6555517-B1	Methods of providing a fragrance to a composition and methods of enhancing fragrances using cyclooctadiene hydroformylation products	19980403

PMID	Publication Date	Title	Journal
22910793	20121014	Coordination chemistry of diphenylphosphinoferrocenylthioethers on cyclooctadiene and norbornadiene rhodium(I) platforms	Dalton transactions (Cambridge, England : 2003)
22964350	20121003	STM-switching of organic molecules on semiconductor surfaces: an above threshold density matrix model for 1,5 cyclooctadiene on Si(100)	Journal of physics. Condensed matter : an Institute of Physics journal
22904727	20120801	(N-Benzoyl-N',N'-diphenyl-thio-ureato-κ(2)S,O)(η(4)-cyclo-octa-1,5-diene)rhodium(I)	Acta crystallographica. Section E, Structure reports online
22668243	20120704	Ligand effects on rates and regioselectivities of Rh(I)-catalyzed (5 + 2) cycloadditions: a computational study of cyclooctadiene and dinaphthocyclooctatetraene as ligands	Journal of the American Chemical Society
22807709	20120701	([2.2.2]Cryptand-κ(6)O)potassium (η(4)-cyclo-octa-diene)bis-(η(2)-pyrene)cobaltate(1-) pentane hemisolvate	Acta crystallographica. Section E, Structure reports online

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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, P280, P301+P310, P302+P352, P303+P361+P353, P305+P351+P338, P321, P331, P332+P313, P337+P313, P362, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	84.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	2
Exact Mass:	108.093900383
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	108.093900383
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3