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558-37-2

Basic Information
CAS No.: 558-37-2
Name: 3,3-Dimethyl-1-butene
Article Data: 144
Cas Database
Molecular Structure:
Molecular Structure of 558-37-2 (3,3-Dimethyl-1-butene)
Formula: C6H12
Molecular Weight: 84.1613
Synonyms: 2,2-Dimethyl-3-butene;3,3-Dimethyl-1-butene; 3,3-Dimethylbutene; NSC 74119; Neohexene;Trimethylvinylmethane; tert-Butylethene; tert-Butylethylene; tert-Hexene
EINECS: 209-195-9
Density: 0.653
Melting Point: -115 ºC
Boiling Point: 41 ºC
Flash Point: -28 ºC
Solubility: Not miscible or difficult to mix in water.
Appearance: Clear, colorless liquid
Hazard Symbols:
Risk Codes: R11;R36/37/38;R65   
Safety: 1697101
Transport Information: UN 3295
PSA: 0.00000
LogP: 2.21850
Synthetic route
19493-09-5

Methylenetriphenylphosphorane

OMo(NNCH-t-Bu)(S2CN(Et)2)2

OMo(NNCH-t-Bu)(S2CN(Et)2)2

558-37-2

tert-butylethylene

Conditions
ConditionsYield
for 24h; Ambient temperature;99%
917-92-0

2,2-dimethyl-3-butyne

558-37-2

tert-butylethylene

Conditions
ConditionsYield
With quinoline; hydrogen; Pd-BaSO4 In toluene at 20℃; under 760 Torr;88%
With Rh2H2(CO)(dppm)2; hydrogen In benzene-d6
With diisobutylaluminium hydride In n-heptane at 50℃; for 2h;
38442-51-2

tert-butylmercury chloride

7486-35-3

tri-n-butyl(vinyl)tin

A

111823-15-5

Me3CCH2CH2SnBu3

B

558-37-2

tert-butylethylene

Conditions
ConditionsYield
With sodium tetrahydroborate In dimethyl sulfoxide; benzene Irradiation (UV/VIS); mixt. of substrate and mercurial is irradiated in nitrogen-purged solvent in Pyrex tube with 275-W sunlamp for 2 h; mixt. is worked up with NaBH4, (1)H-NMR;A 80%
B 10%

Ta(CHCMe3)(OCMe3)2(PMe3)Cl

594-09-2

trimethylphosphane

A

558-37-2

tert-butylethylene

B

Ta(CHC6H5)(OC(CH3)3)2(P(CH3)3)2Cl

Conditions
ConditionsYield
In benzene 25°C for 7 h;A 80%
B n/a

Ru3(CO)4{Ph2PC(H)C(Bu(t))}{(Ph2PCC(Bu(t))}(PPh2)

A

917-92-0

2,2-dimethyl-3-butyne

B

558-37-2

tert-butylethylene

C

75-83-2

2,2-Dimethylbutane

Conditions
ConditionsYield
In gas treatment in sealed vial under H2 for 45 min at 120 °C, partly decompd.;A 2.7%
B 19%
C 78%
75687-68-2

3-tert-butyltitanacyclobutane

525-06-4

diphenyl ketene

A

112681-98-8

Cp2(3-diphenylmethylene-titanaoxacyclobutane)

B

558-37-2

tert-butylethylene

Conditions
ConditionsYield
In toluene 3-tert-butyltitanacyclobutane and diphenylketene in toluene is heated at 80°C for 10 min, solids pptd.; solution removed, solid is washed (pentane, ether), dried overnight, recrystn. (ether, CH2Cl2 or toluene); elem. anal.;A 71%
B n/a
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Chemistry

IUPAC Name: 3,3-Dimethylbut-1-ene 
Following is the structure of 1-Butene, 3,3-dimethyl- (CAS NO.558-37-2):
                          
Empirical Formula: C6H12
Molecular Weight: 84.1595 g/mol
EINECS: 209-195-9
Index of Refraction: 1.396
Molar Refractivity: 29.53 cm3
Molar Volume: 122.7 cm3
Density: 0.685 g/cm3
Melting point: -115 °C(lit.)
Surface Tension: 18.6 dyne/cm
Water Solubility: 94.4 mg/L at 25 °C 
Enthalpy of Vaporization: 27.38 kJ/mol
Boiling Point: 41.2 °C at 760 mmHg
Vapour Pressure: 422 mmHg at 25 °C
Storage temp. of 1-Butene, 3,3-dimethyl- (CAS NO.558-37-2): Flammables area
Appearance of 1-Butene, 3,3-dimethyl- (CAS NO.558-37-2): clear colorless liquid
Canonical SMILES: CC(C)(C)C=C
InChI: InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3
InChIKey: PKXHXOTZMFCXSH-UHFFFAOYSA-N

Toxicity Data With Reference

 1-Butene, 3,3-dimethyl- (CAS NO.558-37-2) hasn't been listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65. And the toxicological properties have not been fully investigated.

Safety Profile

Hazard Codes: FlammableF,HarmfulXn,IrritantXi
Risk Statements: 11-36/37/38-65 
R11:Highly flammable. 
R36/37/38:Irritating to eyes, respiratory system and skin. 
R65:Harmful: may cause lung damage if swallowed.
Safety Statements: 16-26-33-36-62-37/39
 S16:Keep away from sources of ignition. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S33:Take precautionary measures against static discharges. 
S36:Wear suitable protective clothing. 
S62:If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label. 
S37/39:Wear suitable gloves and eye/face protection.
RIDADR: UN 3295 3/PG 2
WGK Germany: 3
RTECS: BS8000000
HazardClass: 3
PackingGroup: II
HS Code: 29012980

Specification

 1-Butene, 3,3-dimethyl- , its cas register number is 558-37-2. It also can be called 3,3-Dimethyl-1-butene ; 3,3-Dimethylbut-1-ene ; 2,2-Dimethyl-3-butene ; Trimethylvinylmethane ; tert-Butylethene ; tert-Butylethylene ; tert-Hexene ; and Neohexene .
 1-Butene, 3,3-dimethyl- (CAS NO.558-37-2) should avoid the condition like incompatible materials, ignition sources. It is not compatible with strong oxidizing agents, strong oxidizing agents. And also prevent it to broken down into hazardous decomposition products: carbon monoxide, carbon dioxide. However, its hazardous polymerization has not been reported.