Neopentane supplier | CasNO.463-82-1

Name
Neopentane
EINECS 207-343-7
CAS No. 463-82-1
Article Data110
CAS DataBase
Density 0.649 g/cm³
Solubility
Melting Point -19.5oC
Formula C5H12
Boiling Point 7.2 ºC at 760 mmHg
Molecular Weight 72.1503
Flash Point °C
Transport Information
Appearance
Safety Poison by intraperitoneal route. An inhalation hazard. Both the gas and the liquid are flammable when exposed to heat or flame; can react vigorously with oxidizing materials. When heated to decomposition it emits acrid smoke and irritating fumes.
Risk Codes R12; R51/53
Molecular Structure
Hazard Symbols Highly flammable, dangerous fire risk, explosive limits in air 1.4–7.5%.
Synonyms 1,1,1-Trimethylethane;2,2-Dimethylpropane;Neopentane;Tetramethylmethane;tert-Pentane;
PSA 0.00000
LogP 2.05240

Synthetic route

: tris(cyclopentadienyl)thorium(IV) neopentyl

: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In benzene-d6 Kinetics; thermolysis at 167 +/- 1°C;	100%

: 116563-64-5
trans-neopentyl(trifluoromethanesulfonato)bis(trimethylphosphine)platinum(II)

: 108-88-3
toluene

: (trifluoromethanesulfonato)bis(trimethylphosphine)(m-tolyl)platinum(II)

: (trifluoromethanesulfonato)bis(trimethylphosphine)(p-tolyl)platinum(II)

C: 463-82-1
2,2-dimethylpropane

D: 1630-94-0
1,1-dimethylcyclopropane

Conditions

Conditions	Yield
In toluene Kinetics; thermolysis in toluene at 133°C for 80 min (Ar or N2);	A n/a B n/a C 99% D 1%

...Expand

: 34557-54-5
methane

: 586367-34-2
[(η5-pentamethylcyclopentadienide)Sc(CH2C(CH3)3]

A: 99707-15-0
(eta.5-C5Me5)2ScCH3

B: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In Cyclohexane-d12 Kinetics; under Ar, in the dark; in NMR tube; CH4 added to soln. of Sc complex in cyclohexane-d12 at 77 K; warmed to 11-50°C; not isolated; monitored by (1)H NMR spectra;	A 99% B 99%
In benzene-d6 Kinetics; under Ar, in the dark; in NMR tube; CH4 added to soln. of Sc complex in benzene-d6 at 77 K; warmed to 11-50°C; not isolated; monitored by (1)H NMR spectra;	A 99% B 99%

...Expand

: cyclopentadienylbis(neopentyl)indium(III)

: 75-65-0
tert-butyl alcohol

A: 463-82-1
2,2-dimethylpropane

B: 614750-99-1
[(neopentyl)2InO(t-Bu)]2

Conditions

Conditions	Yield
In diethyl ether under Ar; soln. of t-BuOH in Et2O added to In compd. (molar ratio 1:1) in Et2O at room temp.; stirred for 1 h; volatiles removed by vac. distn.; recrystd. from Et2O at -40°C; crystals washed with pentane at 0°C; elem. anal.;	A 0% B 98.3%

...Expand

: dineopentyl(bis(triphenylphosphine))palladium(II)

: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
With hydrogenchloride In toluene protonolysis with gaseous HCl;	98%

: (CH2C(CH3)3)2Pt(P(C2D5)3)2

A: 463-82-1
2,2-dimethylpropane

: 75095-31-7
((CH2)2C(CH3)2)Pt(P(C2D5)3)2

Conditions

Conditions	Yield
In Cyclopentane; cyclohexane (Ar); a soln. of Pt-complex heated at 150°C for 24 min; quenched thermally at -196°C; evapd.; dissolved in acetonitrile;separated; evapd.;	A 98% B n/a

: 110638-22-7
trineopentylaluminum*H2NCH3

A: 110638-25-0
dineopentylaluminum(CH3NH)

B: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In neat (no solvent) Freshly sublimed ((CH3)3CCH2)3Al*CH3NH2 is heated under protective gas for 10 h at 96°C.; After cooling distn. of neopentane, vac. sublimation of residue at 80°C, elem. anal., mol wt.;	A 97% B n/a

: cis-[bis-(dicyclohexylphosphino)ethane]hydridoneopentylplatinum(II)

: 111823-35-9
3-methyl-2-isopropyl-1-butene

A: 111848-52-3
{3-methyl-2-(2-propyl)-1-butene}{bis(dicyclohexylphosphino)ethane}platinum(0)

B: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In cyclohexane Kinetics; thermolysis of cis-hydridoneopentyl{bis(dicyclohexylphosphino)ethane}platinum(II) in 3-methyl-2-(2-propyl)-1-butene/cyclohexane via supposed {bis(dicyclohexylphosphino)ethane}platinum(0) at 69°C to completion;	A 97% B n/a

...Expand

: 106136-98-5
trineopentylindium

: 829-85-6
diphenylphosphane

A: 110138-91-5
((CH3)3CCH2)2In(P(C6H5)2)

B: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In benzene The mixt. of reagents in benzene was kept at 60°C for 3 d;; evapd., washed with benzene, pentane at -78°C;;	A 69.3% B 96.6%

...Expand

: 1070-83-3
tert-Butylacetic acid

: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
With hydrogen; silica gel; palladium at 330℃;	96%

: cis-[bis-(dicyclohexylphosphino)ethane]hydridoneopentylplatinum(II)

: 558-37-2
tert-butylethylene

A: 105373-18-0
(3,3-dimethyl-1-butene){bis(dicyclohexylphosphino)ethane}platinum(0)

B: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In cyclohexane Kinetics; thermolysis of cis-hydridoneopentyl{bis(dicyclohexylphosphino)ethane}platinum(II) in 3,3-dimethyl-1-butene/cyclohexane via supposed {bis(dicyclohexylphosphino)ethane}platinum(0) at 69°C for 2.2 h;	A >99 B 96%

...Expand

dineopentyl(bis(diphenylphosphino)ethane)nickel(II): dineopentyl(bis(diphenylphosphino)ethane)nickel(II)

: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
With hydrogenchloride In toluene protonolysis with gaseous HCl;	96%

: 594-20-7
2,2-dichloropropane

: 2747-38-8
methyltrichlorotitanium

: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In dichloromethane at 0℃; for 1h;	95%

: 563-79-1
2,3-Dimethyl-2-butene

: cis-[bis-(dicyclohexylphosphino)ethane]hydridoneopentylplatinum(II)

A: 111848-53-4
(2,3-dimethyl-2-butene){bis(dicyclohexylphosphino)ethane}platinum(0)

B: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In cyclohexane Kinetics; thermolysis of cis-hydridoneopentyl{bis(dicyclohexylphosphino)ethane}platinum(II) in 2,3-dimethyl-2-butene/cyclohexane via supposed {bis(dicyclohexylphosphino)ethane}platinum(0) at 69°C to completion;	A 94% B >99

...Expand

: cis-[bis-(dicyclohexylphosphino)ethane]hydridoneopentylplatinum(II)

: 2622-14-2
tricyclohexylphosphine

A: 111848-54-5
(tricyclohexylphosphine){bis(dicyclohexylphosphino)ethane}platinum(0)

B: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In cyclohexane Kinetics; thermolysis of cis-hydridoneopentyl{bis(dicyclohexylphosphino)ethane}platinum(II) in tricyclohexylphosphine/cyclohexane via supposed {bis(dicyclohexylphosphino)ethane}platinum(0) at 68.9°C to completion;	A 94% B >99

...Expand

: dineopentyl(bis(triphenylphosphine))nickel(II)

: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
With sulfuric acid -10°C; GLC;	93%

: 15501-33-4
neopentyl iodide

A: 1071-81-4
2,2,5,5-tetramethylhexane

B: 463-82-1
2,2-dimethylpropane

C: 1630-94-0
1,1-dimethylcyclopropane

Conditions

Conditions	Yield
With tetrabutylammonium perchlorate; nickel(II) perchlorate; triphenylphosphine In acetonitrile at 25℃;	A 92% B 2.5% C 2.5%

...Expand

: 1634-04-4
tert-butyl methyl ether

: 544-97-8
dimethyl zinc(II)

: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
With titanium tetrachloride In dichloromethane at 0℃; for 3h;	90%

: 87640-51-5
neopentyl(η5-pentamethylcyclopentadienyl)bis(trimethylphosphine)ruthenium

: 108-88-3
toluene

A: 114674-67-8
(η5-pentamethylcyclopentadienyl)-m-tolylbis(trimethylphosphine)ruthenium

B: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In toluene Ar atmosphere, 60°C, 24 h; volatiles removal (vacuum);	A 90% B n/a

...Expand

: cis-[bis-(dicyclohexylphosphino)ethane]hydridoneopentylplatinum(II)

: 75-76-3
tetramethylsilane

: 105373-20-4
cis-hydrido(trimethylsilylmethyl){bis(dicyclohexylphosphino)ethane}platinum(II)

B: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In cyclohexane Kinetics; thermolysis of cis-hydridoneopentyl{bis(dicyclohexylphosphino)ethane}platinum(II) in tetramethylsilane/cyclohexane via supposed {bis(dicyclohexylphosphino)ethane}platinum(0) at 69.8°C for 3 h;	A 85% B 83%

...Expand

: 116563-64-5
trans-neopentyl(trifluoromethanesulfonato)bis(trimethylphosphine)platinum(II)

: 1076-43-3
benzene-d6

: ((CH3)3P)2Pt(C6(2)H5)(SO3CF3)

B: 463-82-1
2,2-dimethylpropane

C: 4741-94-0
neopentane-d1

D: 1630-94-0
1,1-dimethylcyclopropane

Conditions

Conditions	Yield
In benzene-d6 Kinetics; react. in a sealed 5-mm NMR tube, 133°C, 80 min (2 half-lives) (Ar or N2);	A n/a B 14% C 83% D 3%

...Expand

: dineopentyl(bis(triphenylphosphine))nickel(II)

A: bis(triphenylphosphine)-3,3-dimethylnickelacyclobutane

B: 463-82-1
2,2-dimethylpropane

C: 1630-94-0
1,1-dimethylcyclopropane

Conditions

Conditions	Yield
In toluene inert atmosphere, -35°C, 70 h; pptn. of complex (hexane addn.), recrystn. (toluene/hexane); elem. anal.;	A 12% B 83% C 7.3%

...Expand

dineopentyl(1,5-cyclooctadiene)platinum(II): dineopentyl(1,5-cyclooctadiene)platinum(II)

A: 1552-12-1, 111-78-4
1,5-cis,cis-cyclooctadiene

B: 1071-81-4
2,2,5,5-tetramethylhexane

C: 463-82-1
2,2-dimethylpropane

D: 1871-52-9
(1Z,3Z,5Z)-Cycloocta-1,3,5-triene

Conditions

Conditions	Yield
With tris(1-methylethyl)phosphine In Cyclopentane; cyclohexane 50 deg C,15 h; 126 deg C, 2 h; Further byproducts given;	A 80% B 36 % Chromat. C 106 % Chromat. D 14 % Chromat.

...Expand

: 110638-21-6
trineopentylaluminum*P(Ph2)H

A: 110638-24-9
dineopentylaluminum{Ph2phosphide}

B: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
Trineopentylaluminum*P(Ph)2H is heated under protective gas at 180°C for 24 h.; Resulting solid Al-compd. is washed with pentane.;	A 78% B n/a

: 116301-53-2
cis-dioxo ReO2(CH2CMe3)3

A: 123154-26-7
ReO2(CH2tBu)(neopentylidene)

B: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In pyridine Irradiation (UV/VIS); photolysis for 1 h, using Pyrex glass-filtered light from a medium pressure mercury lamp;; Re-complex and neopentane were the only identifiable products, isolation of Re-complex by sublimation (40 ° C/ 10 E-4 torr);	A 76% B n/a
In acetonitrile Irradiation (UV/VIS); photolysis for 1 h, using Pyrex glass-filtered light from a medium pressure mercury lamp;; isolation of Re-complex by sublimation (40 ° C/ 10 E-4 torr);

: (bis(triphenylphosphine))-3,3-dimethylpalladacyclobutane

A: 463-82-1
2,2-dimethylpropane

B: 74-85-1
ethene

C: 1630-94-0
1,1-dimethylcyclopropane

D: 563-45-1
3-Methyl-1-butene

E: 115-11-7
isobutene

Conditions

Conditions	Yield
In toluene inert atmosphere, thermal decompn. (85°C); GLC;	A 5% B 5% C 74% D 4% E 12%

...Expand

: (bis(triphenylphosphine))-3,3-dimethylpalladacyclobutane

A: 34557-54-5
methane

B: 463-82-1
2,2-dimethylpropane

C: 78-78-4
methylbutane

D: 1630-94-0
1,1-dimethylcyclopropane

E: 115-11-7
isobutene

Conditions

Conditions	Yield
With hydrogen In toluene High Pressure; 5 atm H2, room temp., complete reaction at 52°C for 2 h; GLC;	A 4% B 69% C 6% D 14% E 6%

...Expand

: bis(triphenylphosphine)-3,3-dimethylnickelacyclobutane

A: 34557-54-5
methane

B: 74-84-0
ethane

C: 463-82-1
2,2-dimethylpropane

D: 1630-94-0
1,1-dimethylcyclopropane

E: 115-11-7
isobutene

Conditions

Conditions	Yield
With hydrogen In toluene High Pressure; 5 atm H2, room temp., complete reaction at 52°C for 2 h; i-C4H8 and i-C5H12 also formed; GLC;	A 53% B 7% C 10% D 32% E 62%

...Expand

: cis-[bis-(dicyclohexylphosphino)ethane]hydridoneopentylplatinum(II)

: 4127-47-3
2,2,3,3-tetramethylcyclopropane

: 105373-22-6
cis-hydrido(2,2,3,3-tetramethylcyclopropyl){bis(dicyclohexylphosphino)ethane}platinum(II)

: 111848-55-6
cis-hydrido{(1,2,2-trimethylcyclopropyl)methyl}{bis(dicyclohexylphosphino)ethane}platinum(II)

C: 463-82-1
2,2-dimethylpropane

Conditions

Conditions	Yield
In further solvent(s) Kinetics; thermolysis of cis-hydridoneopentyl{bis(dicyclohexylphosphino)ethane}platinum(II) in 1,1,2,2-tetramethylcyclopropane via supposed {bis(dicyclohexylphosphino)ethane}platinum(0) at 35.0°C for 154 h;	A 56% B 12% C n/a
In further solvent(s) Kinetics; thermolysis of cis-hydridoneopentyl{bis(dicyclohexylphosphino)ethane}platinum(II) in 1,1,2,2-tetramethylcyclopropane via supposed {bis(dicyclohexylphosphino)ethane}platinum(0) at 44.9°C for 28.5 h;	A 54% B 12% C n/a

...Expand

: bis(triphenylphosphine)-3,3-dimethylnickelacyclobutane

A: 463-82-1
2,2-dimethylpropane

B: 74-85-1
ethene

C: 1630-94-0
1,1-dimethylcyclopropane

D: 563-45-1
3-Methyl-1-butene

E: 115-11-7
isobutene

Conditions

Conditions	Yield
With triphenylphosphine In toluene inert atmosphere, thermal decompn. (24°C, 5-fold molar excess PPh3); GLC;	A 2% B 28% C 11% D 7% E 52%
In toluene inert atmosphere, thermal decompn. (24°C); GLC;	A 6% B 15% C 47% D 6% E 26%

...Expand

: 463-82-1
2,2-dimethylpropane

: 77-95-2
D-(-)-quinic acid

: 32384-42-2
(1S,3R,4S,5R)-3,4-O-isopropylidene-1,5-quinic lactone

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In ethyl acetate at 0 - 78℃; for 12h;	92%

: 463-82-1
2,2-dimethylpropane

: 8-((2R,3R,4R,5R)-3,4-bishydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-6-fluoro-3-(2,2,2-trifluoroacetyl)pteridine-2,4(3H,8H)-dione

: 8-((3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-6-fluoro-3-(2,2,2-trifluoroacetyl)-2,4,3,8-tetrahydropteridine-dione

Conditions

Conditions	Yield
With sulfuric acid In acetone at 20 - 45℃; for 1h;	90%

: 463-82-1
2,2-dimethylpropane

: 8-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-6-fluoropteridine2,4(3H,8H)-dione

: 6-fluoro-8-((3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]-dioxol-4-yl)pteridine-2,4(3H,8H)-dione

Conditions

Conditions	Yield
With sulfuric acid In acetone at 20 - 45℃; for 1h;	90%

: 463-82-1
2,2-dimethylpropane

: 594-36-5
2-methyl-2-butylchloride

Conditions

Conditions	Yield
With dichloromethane; antimony pentafluoride 1.) -78 deg C, 2 h, 2.) RT, 24 h;	88%

: 463-82-1
2,2-dimethylpropane

A: 34557-54-5
methane

B: 74-84-0
ethane

C: 74-98-6
propane

D: 75-28-5
Isobutane

E: 78-78-4
methylbutane

Conditions

Conditions	Yield
With hydrogen; platinum at 243℃; Product distribution; further reaction temperatures, catalysts;	A 2.7% B 1.5% C 1.5% D 6.7% E 87.8%
at 304℃; Product distribution; also from n-butane, other products,other temperatures, other catalysts;	A 7% B 1.7% C 2.4% D 15.6% E 73.3%
With hydrogen; NaY-500; palladium at 216℃; Product distribution; Kinetics; Thermodynamic data; other catalysts, other temperatures; activation energies;
With hydrogen In neat (no solvent) at 275℃; under 1225.5 Torr; Reagent/catalyst; Inert atmosphere;

...Expand

: 80146-01-6
pentamethylcyclopentadienyliridium(III) PMe3 dihydride

: 463-82-1
2,2-dimethylpropane

: (C5(CH3)5)Ir(P(CH3)3)(C5H11)H

Conditions

Conditions	Yield
In neat (no solvent) Irradiation (UV/VIS); dihydride Ir complex and C(CH3)4 irradiating for 5.3 h, cooling to -40°C, filtering, filtrate collecting, solvent removing in vacuo; identified by elem. anal., IR and NMR spectra;	83%
In further solvent(s) Irradiation (UV/VIS); irradn. in neopentane for 5.3 h;	80%
In further solvent(s) Irradiation (UV/VIS); soln. of complex in neopentane was irradiated for 36 h, then heated at 115°C for 21 h (inert atm.); cold chromy.(-80°C) on alumina III column, Et2O-hexane; elem. anal.;	40%
In neat (no solvent) Irradiation (UV/VIS); (1)H-, (13)C-NMR and IR spectroscopy;

Neopentane Consensus Reports

NEOPENTANE's Reported in EPA TSCA Inventory.

Neopentane Standards and Recommendations

ACGIH TLV: TWA 600 ppm
DFG MAK: 1000 ppm (3000 mg/m³)
NIOSH REL: TWA 120 ppm; CL 610 ppm/15M
DOT Classification: 2.1; Label: Flammable Gas

Neopentane Specification

The Neopentane, with the CAS registry number 463-82-1,is also known as 1,1,1-Trimethylethane. It belongs to the product categories of Organics.Its EINECS number is 207-343-7. This chemical's molecular formula is C₅H₁₂ and molecular weight is 72.15. What's more,Its systematic name is Neopentane.The Neopentane is extremely Flammable ,so you should keep away from sources of ignition - No smoking .And it toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment ,so the chemical should be avoid release to the environment. Refer to special instructions safety data sheet .And keep container in a well-ventilated place .The govenment should take precautionary measures against static discharges .

Physical properties about Neopentane are:
(1)ACD/LogP: 3; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.00; (4)ACD/LogD (pH 7.4): 3.00; (5)ACD/BCF (pH 5.5): 112.26; (6)ACD/BCF (pH 7.4): 112.26; (7)ACD/KOC (pH 5.5): 1021.29; (8)ACD/KOC (pH 7.4): 1021.29; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.371; (13)Molar Refractivity: 25.179 cm³; (14)Molar Volume: 111.118 cm³; (15)Surface Tension: 17.1639995574951 dyne/cm; (16)Density: 0.649 g/cm³; (17)Flash Point: -66.016 °C; (18)Enthalpy of Vaporization: 24.507 kJ/mol; (19)Boiling Point: 7.223 °C at 760 mmHg; (20)Vapour Pressure: 1415.40600585938 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:CC(C)(C)C;
(2)Std. InChI:InChI=1S/C5H12/c1-5(2,3)4/h1-4H3;
(3)Std. InChIKey:CRSOQBOWXPBRES-UHFFFAOYSA-N.

The toxicity data of Neopentane are as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LCLo	inhalation	1097gm/m3/2H (1097000mg/m3)	BEHAVIORAL: EXCITEMENT	Journal of Pharmacology and Experimental Therapeutics. Vol. 58, Pg. 74, 1936.
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		Hindustan Antibiotics Bulletin. Vol. 10, Pg. 206, 1968.

Product Name

Neopentane

Synthetic route

Neopentane Consensus Reports

Neopentane Standards and Recommendations

Neopentane Specification

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