3-Methyl-1-hexyne - CAS 40276-93-5

Catalog:	BB024418
Product Name:	3-Methyl-1-hexyne
CAS:	40276-93-5
Synonyms:	3-methylhex-1-yne

Technical Data

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Computed Properties

IUPAC Name:	3-methylhex-1-yne
Description:	3-Methyl-1-hexyne (CAS# 40276-93-5 ) is a useful research chemical.
Molecular Weight:	96.17
Molecular Formula:	C7H12
Canonical SMILES:	CCCC(C)C#C
InChI:	InChI=1S/C7H12/c1-4-6-7(3)5-2/h2,7H,4,6H2,1,3H3
InChI Key:	OPZULQHRFNTFFZ-UHFFFAOYSA-N
Boiling Point:	85 °C at 760 mmHg
Density:	0.710 g/cm³
Appearance:	Colorless to yellow liquid
MDL:	MFCD00041671
LogP:	2.05580

Publication Number	Title	Priority Date
JP-2017079319-A	Organic transistor using benzobis (thiadiazole) derivative and organic electronic device using the same	20150319
EP-3134484-A1	Polycyclocarbonate compounds and polymers formed therefrom	20140425
US-10000461-B2	Polycyclocarbonate compounds and polymers formed therefrom	20140425
US-2017096408-A1	Polycyclocarbonate compounds and polymers formed therefrom	20140425
US-2018273502-A1	Polycyclocarbonate compounds and polymers formed therefrom	20140425

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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, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Danger

Complexity:	73.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	96.093900383
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	96.093900383
Rotatable Bond Count:	2
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8