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558-37-2,MFCD00008853
Catalog No.:AA003IAD
558-37-2 | 3,3-Dimethyl-1-Butene
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Technical Information
Catalog Number:
AA003IAD
Chemical Name:
3,3-Dimethyl-1-Butene
CAS Number:
558-37-2
Molecular Formula:
C6H12
Molecular Weight:
84.1595
MDL Number:
MFCD00008853
IUPAC Name:
3,3-dimethylbut-1-ene
InChI:
InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3
InChI Key:
PKXHXOTZMFCXSH-UHFFFAOYSA-N
SMILES:
C=CC(C)(C)C
EC Number:
209-195-9
UNII:
01ZB73D2KK
NSC Number:
74119
Properties
Computed Properties
 
Complexity:
45.5  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
84.094g/mol
Formal Charge:
0
Heavy Atom Count:
6  
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
84.162g/mol
Monoisotopic Mass:
84.094g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  

Synonyms
 
3,3-DIMETHYL-1-BUTENE 
558-37-2 
2,2-Dimethyl-3-butene 
UNII-01ZB73D2KK 
3,3-Dimethy-1-butene 
NSC 74119 
01ZB73D2KK 
PKXHXOTZMFCXSH-UHFFFAOYSA-N 
MFCD00008853 
3,3-Dimethyl-2-butenyl 
DSSTox_CID_7211 
DSSTox_RID_78351 
Neohexene 
DSSTox_GSID_27211 
3,3-Dimethyl-1-butene, 95% 
CAS-558-37-2 
NSC74119 
EINECS 209-195-9 
AC1L1WUY 
ACMC-1B0G2 
KSC270G2D 
(CH3)3CCH=CH2 
CHEMBL3183368 
3,3-Dimethylbut-1-ene 
DTXSID1027211 
CTK1H0321 
ZINC1699504 
Tox21_202256 
Tox21_303243 
ANW-32412 
NSC-74119 
AKOS009156819 
LS40301 
MCULE-9118431864 
tert-Butylethylene 
RTR-019686 
TRA0060454 
VZ34853 
KS-00000W03 
NCGC00249198-01 
NCGC00256997-01 
NCGC00259805-01 
AN-45929 
SC-81517 
3,3-Dimethyl-1-butene, >=97% (GC) 
1-Butene, 3,3-dimethyl- 
DB-072054 
TR-019686 
D1163 
FT-0614069 
3,3-Dimethyl-1-butene, >=98.5% (GC) 
77751-EP2272846A1 
77751-EP2277868A1 
77751-EP2277869A1 
77751-EP2277870A1 
77751-EP2308866A1 
tert-Butylethene 
A830835 
I14-19175 
Z1235963402 
InChI=1/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H 
1-Butene,3-dimethyl- 
CID11210 
C6-H12 
3,3-Dimethyl-1-butene, 95% 50ml 
tert-Hexene 
Trimethylvinylmethane 
3,3-Dimethylbutene 
Literature

Title: Kinetic study of gas-phase reactions of OH and NO3 radicals and O3 with iso-butyl and tert-butyl vinyl ethers.

Journal: The journal of physical chemistry. A 20120906

Title: The role of group 14 element hydrides in the activation of C-H bonds in cyclic olefins.

Journal: Journal of the American Chemical Society 20120905

Title: Exploring between the extremes: conversion-dependent kinetics of phosphite-modified hydroformylation catalysis.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20120709

Title: On the mechanism of the initiation reaction in Grubbs-Hoveyda complexes.

Journal: Journal of the American Chemical Society 20120118

Title: Synthesis, structure, and reactivity of hydridoiridium complexes bearing a pincer-type PSiP ligand.

Journal: Chemistry, an Asian journal 20110905

Title: Hydroboration of an alkene by amine-boranes catalysed by a [Rh(PR3)2]+ fragment. Mechanistic insight and tandem hydroboration/dehydrogenation.

Journal: Dalton transactions (Cambridge, England : 2003) 20110807

Title: Effects of geminal methyl groups on the tunnelling rates in the ring opening of cyclopropylcarbinyl radical at cryogenic temperature.

Journal: Organic & biomolecular chemistry 20110507

Title: Homogeneous dehydrogenation of liquid organic hydrogen carriers catalyzed by an iridium PCP complex.

Journal: Faraday discussions 20110101

Title: Dehydrogenation of saturated CC and BN bonds at cationic N-heterocyclic carbene stabilized M(III) centers (M = Rh, Ir).

Journal: Journal of the American Chemical Society 20100804

Title: C-H bond activation/borylation of furans and thiophenes catalyzed by a half-sandwich iron N-heterocyclic carbene complex.

Journal: Chemistry, an Asian journal 20100705

Title: Copolymerization of ethylene with sterically hindered 3,3-dimethyl-1-butene using a chain-walking pd-diimine catalyst.

Journal: Macromolecular rapid communications 20100616

Title: Concurrent synergism and inhibition in bimetallic catalysis: catalytic binuclear elimination, solute-solute interactions and a hetero-bimetallic hydrogen-bonded complex in rh-mo hydroformylations.

Journal: Journal of the American Chemical Society 20100407

Title: Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgermyl, trimethylstannyl and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene. XII. 1,2-Di-tert-butyl-3,3-dimethylcyclopropene.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20100401

Title: Homogeneous catalytic transfer dehydrogenation of alkanes with a group 10 metal center.

Journal: Chemical communications (Cambridge, England) 20091107

Title: Iridium derivatives of fluorinated aromatics by C-H activation: isolation of classical and non-classical hydrides.

Journal: Dalton transactions (Cambridge, England : 2003) 20081014

Title: Sunflower-based feedstocks in nonfood applications: Perspectives from olefin metathesis.

Journal: International journal of molecular sciences 20080801

Title: Intramolecular alkyl phosphine dehydrogenation in cationic rhodium complexes of tris(cyclopentylphosphine).

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20080101

Title: Cationic rhodium mono-phosphine fragments partnered with carborane monoanions [closo-CB11H6X6]- (X = H, Br). Synthesis, structures and reactivity with alkenes.

Journal: Dalton transactions (Cambridge, England : 2003) 20071114

Title: A practical, fast, and high-yielding aziridination procedure using simple Cu(II) complexes containing N-donor pyridine-based ligands.

Journal: The Journal of organic chemistry 20050610

Title: Oxidative C-arylation of free (NH)-heterocycles via direct (sp3) C-H bond functionalization.

Journal: Journal of the American Chemical Society 20041020

Title: Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethyl cyclopropene V. 3,3-dimethyl-1-(trimethylgermyl)cyclopropene.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20040201

Title: Mechanism of alkane transfer-dehydrogenation catalyzed by a pincer-ligated iridium complex.

Journal: Journal of the American Chemical Society 20030702

Title: Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene III. 3,3-Dimethyl-1-(trimethylsilyl)cyclopropene.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20030701

Title: Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene IV. 3,3-dimethyl-1,2-bis(trimethylgermyl)cyclopropene.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20030601

Title: The Rh4(CO)12-catalyzed hydroformylation of 3,3-dimethylbut-1-ene promoted with HMn(CO)5. Bimetallic catalytic binuclear elimination as an origin for synergism in homogeneous catalysis.

Journal: Journal of the American Chemical Society 20030507

Title: Re-based heterogeneous catalysts for olefin metathesis prepared by surface organometallic chemistry: reactivity and selectivity.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20030217

Title: Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene. I. 3,3-Dimethyl-1,2-bis(tert-butyl)cyclopropene.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20030115

Title: Copper(I)-homoscorpionate catalysts for the preferential, kinetically controlled cis cyclopropanation of alpha-olefins with ethyl diazoacetate.

Journal: Journal of the American Chemical Society 20020213

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