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Neopentane

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Name

Neopentane

EINECS 207-343-7
CAS No. 463-82-1 Density 0.649 g/cm3
PSA 0.00000 LogP 2.05240
Solubility N/A Melting Point -19.5oC
Formula C5H12 Boiling Point 7.2 ºC at 760 mmHg
Molecular Weight 72.1503 Flash Point °C
Transport Information N/A Appearance N/A
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 Molecular Structure of 463-82-1 (Neopentane) 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;

Article Data 110

Neopentane Synthetic route

tris(cyclopentadienyl)thorium(IV) neopentyl

463-82-1

2,2-dimethylpropane

Conditions
ConditionsYield
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
ConditionsYield
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%
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
ConditionsYield
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%

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
ConditionsYield
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%

dineopentyl(bis(triphenylphosphine))palladium(II)

463-82-1

2,2-dimethylpropane

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
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
ConditionsYield
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%
1070-83-3

tert-Butylacetic acid

463-82-1

2,2-dimethylpropane

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

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.

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