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CAS No.: | 463-82-1 |
---|---|
Name: | Neopentane |
Article Data: | 110 |
Molecular Structure: | |
Formula: | C5H12 |
Molecular Weight: | 72.1503 |
Synonyms: | 1,1,1-Trimethylethane;2,2-Dimethylpropane;Neopentane;Tetramethylmethane;tert-Pentane; |
EINECS: | 207-343-7 |
Density: | 0.649 g/cm3 |
Melting Point: | -19.5oC |
Boiling Point: | 7.2 ºC at 760 mmHg |
Flash Point: | °C |
Hazard Symbols: | Highly flammable, dangerous fire risk, explosive limits in air 1.4–7.5%. |
Risk Codes: | R12; R51/53 |
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. |
PSA: | 0.00000 |
LogP: | 2.05240 |
2,2-dimethylpropane
Conditions | Yield |
---|---|
In benzene-d6 Kinetics; thermolysis at 167 +/- 1°C; | 100% |
trans-neopentyl(trifluoromethanesulfonato)bis(trimethylphosphine)platinum(II)
toluene
C
2,2-dimethylpropane
D
1,1-dimethylcyclopropane
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% |
methane
[(η5-pentamethylcyclopentadienide)Sc(CH2C(CH3)3]
A
(eta.5-C5Me5)2ScCH3
B
2,2-dimethylpropane
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% |
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% |
2,2-dimethylpropane
Conditions | Yield |
---|---|
With hydrogenchloride In toluene protonolysis with gaseous HCl; | 98% |
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 |
trineopentylaluminum*H2NCH3
A
dineopentylaluminum(CH3NH)
B
2,2-dimethylpropane
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 |
3-methyl-2-isopropyl-1-butene
A
{3-methyl-2-(2-propyl)-1-butene}{bis(dicyclohexylphosphino)ethane}platinum(0)
B
2,2-dimethylpropane
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 |
trineopentylindium
diphenylphosphane
A
((CH3)3CCH2)2In(P(C6H5)2)
B
2,2-dimethylpropane
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% |
Conditions | Yield |
---|---|
With hydrogen; silica gel; palladium at 330℃; | 96% |
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. |