1,1,3,3-Tetramethylbutyl isocyanide - CAS 14542-93-9

Catalog:	BB009940
Product Name:	1,1,3,3-Tetramethylbutyl isocyanide
CAS:	14542-93-9
Synonyms:	2-isocyano-2,4,4-trimethylpentane

Technical Data

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Computed Properties

IUPAC Name:	2-isocyano-2,4,4-trimethylpentane
Description:	1,1,3,3-Tetramethylbutyl isocyanide (CAS# 14542-93-9) is a useful research chemical compound.
Molecular Weight:	139.24
Molecular Formula:	C9H17N
Canonical SMILES:	CC(C)(C)CC(C)(C)[N+]#[C-]
InChI:	InChI=1S/C9H17N/c1-8(2,3)7-9(4,5)10-6/h7H2,1-5H3
InChI Key:	YVPXQMYCTGCWBE-UHFFFAOYSA-N
Boiling Point:	55-57 ℃11 mmHg (lit.)
Purity:	95 %
Density:	0.794 g/mL at 25 ℃ (lit.)
Appearance:	Clear colorless liquid
Storage:	2-8 ℃
MDL:	MFCD00000003
LogP:	2.35120

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PMID	Publication Date	Title	Journal
18766219	20080928	Synthesis and reactivity of silylated tetrathiafulvalenes	Dalton transactions (Cambridge, England : 2003)
18804061	20080801	Novel catalytic activity of nitrile hydratase from Rhodococcus sp. N771	Journal of bioscience and bioengineering
17319733	20070305	Blue phosphorescence from mixed cyano-isocyanide cyclometalated iridium(III) complexes	Inorganic chemistry
15744706	20050506	Stereoselective synthesis of highly enantioenriched (E)-allylsilanes by palladium-catalyzed intramolecular bis-silylation: 1,3-chirality transfer and enantioenrichment via dimer formation	Chemistry (Weinheim an der Bergstrasse, Germany)

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Complexity:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	139.136099547
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	139.136099547
Rotatable Bond Count:	2
Topological Polar Surface Area:	4.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6