1,6-Heptadiyne - CAS 2396-63-6

Catalog:	BB018263
Product Name:	1,6-Heptadiyne
CAS:	2396-63-6
Synonyms:	hepta-1,6-diyne

Technical Data

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Computed Properties

IUPAC Name:	hepta-1,6-diyne
Description:	1,6-Heptadiyne (CAS# 2396-63-6) is a reactant used in the synthesis of neomycin-benzimidazole conjugates to be used for the recognition of HIV-TAR RNA.
Molecular Weight:	92.14
Molecular Formula:	C7H8
Canonical SMILES:	C#CCCCC#C
InChI:	InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2
InChI Key:	RSPZSDWVQWRAEF-UHFFFAOYSA-N
Boiling Point:	111.5 ℃ (lit.)
Melting Point:	-85 ℃
Purity:	> 96.0 % (GC)
Density:	0.805 g/mL at 25 ℃ (lit.)
Appearance:	Clear yellow liquid
Storage:	Refrigerator (+4 ℃)
MDL:	MFCD00014925
LogP:	1.42310
Vapor Pressure:	25.3 [mmHg]

Publication Number	Title	Priority Date
CN-113501835-A	Aluminium chloride catalyzed end group alkyne dehydroboronization method	20210712
CN-113087879-A	High-temperature electrostatic energy storage double-chain structure polymer dielectric and preparation method thereof	20210524
CN-112479843-A	Preparation method of 5-methyl-3-cyclohexenone and application thereof in preparation of m-cresol	20201203
CN-111617312-A	Method for constructing surface of functionalized bone implant material by novel click chemistry system and constructed functionalized bone implant material	20200430
CN-111477468-A	Double-excitation winding energy-saving direct current motor	20200424

PMID	Publication Date	Title	Journal
22738030	20120801	Uranium(III)-mediated C-C-coupling of terminal alkynes: formation of dinuclear uranium(IV) vinyl complexes	Journal of the American Chemical Society
21718068	20110810	Ultrafast cyclopolymerization for polyene synthesis: living polymerization to dendronized polymers	Journal of the American Chemical Society
20376397	20100528	Remarkably variable reaction modes of frustrated Lewis pairs with non-conjugated terminal diacetylenes	Chemical communications (Cambridge, England)
20209577	20100401	Systematic evaluation of substituted cyclopentadienyl ruthenium complexes, [(eta(5)-C(5)Me(n)H(5-n))RuCl(cod)], for catalytic cycloadditions of diynes	Chemistry, an Asian journal
19908756	20091201	Surface plasmon resonance investigation of a copolymer containing spiroxazine	Journal of nanoscience and nanotechnology

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GHS Hazard Statement:	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P301+P310, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	97.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	92.062600255
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	92.062600255
Rotatable Bond Count:	2
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9