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78-78-4

Basic Information
CAS No.: 78-78-4
Name: Isopentane
Article Data: 420
Molecular Structure:
Molecular Structure of 78-78-4 (Isopentane)
Formula: C5H12
Molecular Weight: 72.1503
Synonyms: 1,1,2-Trimethylethane;2-Methylbutane;Borger Isopentane;Exxsol Isopentane S;
EINECS: 201-142-8
Density: 0.647 g/cm3
Melting Point: -160 °C
Boiling Point: 26.2 °C at 760 mmHg
Flash Point: -51 °C
Appearance: colourless liquid with a characteristic smell
Hazard Symbols: HighlyF+, HarmfulXn, DangerousN
Risk Codes: 12-51/53-65-66-67
Safety: 9-16-29-33-61-62
Transport Information: UN 1265 3/PG 1
PSA: 0.00000
LogP: 2.05240
Synthetic route
123-51-3

i-Amyl alcohol

78-78-4

methylbutane

Conditions
ConditionsYield
With aluminium trichloride; polyethoxysilane (silicone GKZh-94) In nitromethane Product distribution;99%
With molybdenum (IV) sulfide; xylene at 350℃; under 36775.4 Torr;
With tungsten(IV) sulfide at 340℃; under 82376.9 Torr; Hydrogenation;
With tungsten(IV) sulfide at 320℃; under 88260.9 Torr; Hydrogenation;
109-66-0

pentane

78-78-4

methylbutane

Conditions
ConditionsYield
With hydrogen under 15001.5 Torr; Catalytic behavior; Reagent/catalyst; Temperature; chemoselective reaction;98.5%
With hydrogen at 250℃; under 760.051 Torr; Reagent/catalyst; Temperature;73.2%
With hydrogen; Pd3(PW12O40)2 at 179.9℃;39.5%
78-79-5

isoprene

78-78-4

methylbutane

Conditions
ConditionsYield
With poly(p-aminostyrene)-palladium(II); hydrogen In N,N-dimethyl-formamide at 25℃; under 760 Torr;97%
With hydrogen; RuH(Cl)(CO)(Ph2-P-2-C6H4CHO)2(pyrazole) In N,N-dimethyl-formamide at 25℃; under 1140.08 Torr; for 1.5h;94%
With hydrogen; [Pd(acac)(Ph2P-2-C6H4COOH)2]BF4 In N,N-dimethyl-formamide at 25℃; under 1140.08 Torr;93%
75-84-3

2,2-dimethyl-propanol-1

78-78-4

methylbutane

Conditions
ConditionsYield
With sodium tetrahydroborate; trifluorormethanesulfonic acid In diethyl ether for 2h; Product distribution; Ambient temperature; other cyclic and polycyclic methyl alcohols;95%
75-98-9

Trimethylacetic acid

78-78-4

methylbutane

Conditions
ConditionsYield
With sodium tetrahydroborate; trifluorormethanesulfonic acid In diethyl ether for 2h; Product distribution; Ambient temperature; other cyclic and polycyclic carboxylic acids;95%
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
ConditionsYield
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;

cis-[bis(η5-cyclopentadienyl)(α,β-dimethyl)titanacyclobutane]

78-78-4

methylbutane

Conditions
ConditionsYield
With hydrogenchloride In toluene under high vac. in a Schlenk tube; acidolysis with 2.2 equiv HCl (prepd. by addn. of concd. H2SO4 to solid HCl in a special app.) in toluene at-50°C under stirring; quantitation of products by GC;84%
71-41-0

pentan-1-ol

A

78-78-4

methylbutane

B

109-66-0

pentane

Conditions
ConditionsYield
With aluminium trichloride; polyethoxysilane (silicone GKZh-94) In nitromethane Product distribution;A 72%
B 23%

(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
ConditionsYield
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%
107-83-5

2-Methylpentane

A

591-76-4

2-Methylhexane

B

34557-54-5

methane

C

74-84-0

ethane

D

74-98-6

propane

E

75-28-5

Isobutane

F

78-78-4

methylbutane

Conditions
ConditionsYield
With hydrogen; tungsten film at 223.9℃; Product distribution; various temperature;A 0.2%
B n/a
C n/a
D 1.5%
E 1.4%
F 65.8%
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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

ACGIH TLV: TWA 600 ppm
DFG MAK: 1000 ppm (3000 mg/m3)
NIOSH REL: (Alkanes) TWA 350 mg/m3
DOT Classification:  3; Label: Flammable Liquid

Specification

The Isopentane, with the CAS registry number 78-78-4,is also known as 2-Methylbutane. It belongs to the product categories of Industrial/Fine Chemicals;refrigerants;Organics. Its EINECS number is 201-142-8. This chemical's molecular formula is C5H12 and molecular weight is 72.15. What's more,Its systematic name is Isopentane. It is a colourless liquid with a characteristic smell. And it can be used as a solvent of polyethylene, also can be made of polystyrene foam, polyurethane foam system, foam, solvent de-asphalting. It is a low toxic, flammable liquids, burning will produce irritation of smoke, need to store in the cold and dry environment, and stored separately with oxidants and acids. dry powder, dry sand, carbon dioxide, foam can be used if something urgent happened.

Physical properties about Isopentane are:
(1)ACD/LogP:  3.099; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  3.10; (4)ACD/LogD (pH 7.4):  3.10; (5)ACD/BCF (pH 5.5):  133.37; (6)ACD/BCF (pH 7.4):  133.37; (7)ACD/KOC (pH 5.5):  1155.38; (8)ACD/KOC (pH 7.4):  1155.38; (9)#H bond acceptors:  0; (10)#H bond donors:  0; (11)#Freely Rotating Bonds:  1; (12)Index of Refraction:  1.369; (13)Molar Refractivity:  25.172 cm3; (14)Molar Volume:  111.446 cm3; (15)Surface Tension:  17.6599998474121 dyne/cm; (16)Density:  0.647 g/cm3; (17)Flash Point:  -56.667 °C; (18)Enthalpy of Vaporization:  26.102 kJ/mol; (19)Boiling Point:  26.24 °C at 760 mmHg; (20)Vapour Pressure:  727.116027832031 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:CC(C)CC;
(2)Std. InChI:InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3;
(3)Std. InChIKey:QWTDNUCVQCZILF-UHFFFAOYSA-N.

Safety Information of Isopentane:
The Isopentane is Extremely flammable.So Keep it away from sources of ignition. It is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. So it should be avoided  release to the environment. Refer to special instructions / safety data sheets, and take precautionary measures against static discharges. It is Harmful: may cause lung damage if swallowed, and repeated exposure may cause skin dryness or cracking. Its Vapours may cause drowsiness and dizziness. Keep container in a well-ventilated place. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.

The toxicity data of Isopentane are as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LCLo inhalation 419gm/m3/2H (419000mg/m3) BEHAVIORAL: EXCITEMENT Journal of Pharmacology and Experimental Therapeutics. Vol. 58, Pg. 74, 1936.