CAS No.540-84-1,2,2,4-Trimethylpentane Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	540-84-1
Name:	2,2,4-Trimethylpentane
Article Data:	123

Formula:	C₈H₁₈
Molecular Weight:	114.231
Synonyms:	Isobutyltrimethylmethane;NSC 39117;iso-Octane;Pentane,2,2,4-trimethyl-;
EINECS:	208-759-1
Density:	0.692 g/cm³
Melting Point:	-107 °C
Boiling Point:	98.8 °C at 760 mmHg
Flash Point:	18°F
Solubility:	insoluble in water
Appearance:	colourless liquid
Hazard Symbols:	F, Xn, N
Risk Codes:	11-38-50/53-65-67
Safety:	9-16-29-33-60-61-62
Transport Information:	UN 1262
PSA:	0.00000
LogP:	3.07860

Synthetic route

: 107-45-9
tert-Octylamine

: 540-84-1
2,2,4-trimethylpentane

Conditions

Conditions	Yield
With tin hydride resin; 2,2'-azobis(isobutyronitrile) In benzene at 80℃; for 47h; deamination of other tertiary and secondary amines and dehydroxylation of secondary alcohols;	89%

: 5342-78-9
2,2,4-trimethyl-4-nitro-pentane

: 540-84-1
2,2,4-trimethylpentane

Conditions

Conditions	Yield
With 2,2-azobisbutyronitrile; tri-n-butyl-tin hydride In benzene for 2h; Heating;	75%
With tri-n-butyl-tin hydride; 2,2'-azobis(isobutyronitrile) In various solvent(s) at 80℃; for 1h; Product distribution; denitrohydrogenation of tertiary nitroalkanes with various methods;	75%

: 3208-43-3, 4527-76-8
4-tetrahydrofuran-2-yl-butan-2-ol

A: 1004-29-1
2-butanyltetrahydrofuran

B: 3857-17-8, 113611-56-6
2-propyltetrahydropyran

C: 111-65-9
octane

D: 540-84-1
2,2,4-trimethylpentane

Conditions

Conditions	Yield
In tetrahydrofuran at 175℃; under 18751.9 Torr;	A n/a B n/a C 41% D n/a

...Expand

: 1,1,4,4-tetrakis[bis(trimethylsilyl)metllyl]-1,4-diisopropyltetrasila-2-yne

: 14542-93-9
1,1,3,3-tetramethylbutane isonitrile

A: 107-39-1
2,4,4-trimethyl-1-pentene

B: 540-84-1
2,2,4-trimethylpentane

C: 1088162-71-3
meso-1,1,4,4-tetrakis[bis(trimethylsilyl)methyl]-2,3-dicyano-l,4-diisopropyltetrasilane

D: 1357062-57-7
(E)-1,1,4,4-tetrakis[bis(trimethylsilyl)methyl]-2,3-dicyano-1,4-diisopropyltetrasila-2-ene

E: C36H92N2Si12

Conditions

Conditions	Yield
In (2)H8-toluene at 20℃; for 5h;	A 68 %Spectr. B 29 %Spectr. C 20 %Spectr. D 24% E 16 %Spectr.

...Expand

: 80201-75-8
trans-azocyclopropane

A: 594-82-1
tetramethyl-2,2,3,3 butane

B: 540-84-1
2,2,4-trimethylpentane

C: 74-84-0
ethane

D: 74-85-1
ethene

E: 75-19-4
cyclopropane

F: 115-11-7
isobutene

Conditions

Conditions	Yield
In various solvent(s) at 45 - 50℃; under 700 Torr; for 8h; Product distribution; Mechanism; Quantum yield; Irradiation; var. wavelengts, other solvents;	A 4.6% B 1% C 2.1% D 11% E 9.2% F 12.5%

...Expand

: 75-28-5
Isobutane

: 74-85-1
ethene

A: 560-21-4
2,3,3-Trimethyl-pentane

B: 565-75-3
2,3,4-trimethylpentane

C: 540-84-1
2,2,4-trimethylpentane

D: 78-78-4
methylbutane

E: 107-83-5
2-Methylpentane

F: 79-29-8
2,3-dimethylbutane

Conditions

Conditions	Yield
aluminium trichloride-diethyl ether (1/1) at 30℃; under 1520 Torr; for 0.5h; Product distribution;	A n/a B 3.6% C 9.4% D 5.2% E n/a F n/a

...Expand

: 75-28-5
Isobutane

: 74-85-1
ethene

A: 540-84-1
2,2,4-trimethylpentane

B: 78-78-4
methylbutane

C: 107-83-5
2-Methylpentane

D: 79-29-8
2,3-dimethylbutane

Conditions

Conditions	Yield
aluminium trichloride-diethyl ether (1/1) at 30℃; under 1520 Torr; for 0.5h; Further byproducts given;	A 9.4% B 5.2% C n/a D n/a
aluminium trichloride-diethyl ether (1/1) at 30℃; under 1520 Torr; for 0.5h; Further byproducts given. Yields of byproduct given;	A 9.4% B 5.2% C n/a D n/a
aluminium trichloride-diethyl ether (1/1) at 30℃; under 1520 Torr; for 0.5h; Further byproducts given;	A 7.9% B 3.8% C n/a D n/a

...Expand

: 106-98-9
1-butylene

: 107-01-7
butene-2

: 75-28-5
Isobutane

: 540-84-1
2,2,4-trimethylpentane

Conditions

Conditions	Yield
With hydrogen fluoride at 20 - 25℃;
With hydrogenchloride; aluminium trichloride at -35℃;
durch katalytische Alkylierung; als Ausgangsmaterial dienen die Butan-Buten-Fraktionen der Crackgase oder Crackbenzine;
durch katalytische Alkylierung; als Ausgangsmaterial dienen die Butan-Buten-Fraktionen der Crackgase oder Crackbenzine;
With hydrogen fluoride at 20 - 25℃;

...Expand

: 106-98-9
1-butylene

: 75-28-5
Isobutane

: 540-84-1
2,2,4-trimethylpentane

Conditions

Conditions	Yield
With hydrogen fluoride at 20 - 25℃;
With hydrogenchloride; aluminium trichloride at -35℃;
With hydrogen fluoride at 20 - 25℃;

: 107-39-1
2,4,4-trimethyl-1-pentene

: 540-84-1
2,2,4-trimethylpentane

Conditions

Conditions	Yield
With nickel(II) sulfide; tungsten trisulfide at 215℃; under 183877 Torr; Hydrogenation;
With methanol; copper oxide-chromium oxide barium oxide at 300℃; under 86054.4 Torr;
With platinum Hydrogenation.unter Verwendung von durch elektrische Entladungen aktiviertem Wasserstoff;

Raw Materials

107-01-7

75-19-4

513-35-9

56-23-5

Downstream Products

6144-93-0

590-18-1

74-98-6

7647-01-0

108-75-8

65-85-0

564-04-5

108-08-7

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

NIOSH REL: TWA (Alkanes) 350 mg/m³

Specification

1. Introduction of 2,2,4-Trimethylpentane
The 2,2,4-Trimethylpentane, also known as Isooctane, is an organic compound with the formula C₈H₁₈. It belongs to the product categories of Industrial/Fine Chemicals; Organics; Analytical Chemistry; HPLC Solvents; Solvents for HPLC & Spectrophotometry; Solvents for Spectrophotometry; Leda Hplc. Its EINECS registry number is 208-759-1. With the CAS registry number 540-84-1, its IUPAC name is 2,2,4-trimethylpentane.

2. Properties of 2,2,4-Trimethylpentane
Physical properties of 2,2,4-Trimethylpentane: (1)ACD/LogP: 4.46; (2)ACD/LogD (pH 5.5): 4.46; (3)ACD/LogD (pH 7.4): 4.46; (4)ACD/BCF (pH 5.5): 1435.33; (5)ACD/BCF (pH 7.4): 1435.33; (6)ACD/KOC (pH 5.5): 6329.15; (7)ACD/KOC (pH 7.4): 6329.15; (8)#Freely Rotating Bonds: 2; (9)Index of Refraction: 1.4; (10)Molar Refractivity: 39.03 cm³; (11)Molar Volume: 161 cm³; (12)Surface Tension: 20.5 dyne/cm; (13)Density: 0.709 g/cm³; (14)Enthalpy of Vaporization: 30.79 kJ/mol; (15)Boiling Point: 98.8 °C at 760 mmHg; (16)Vapour Pressure: 45.2 mmHg at 25°C.

3. Structure Descriptors of 2,2,4-Trimethylpentane
(1)Canonical SMILES: CC(C)CC(C)(C)C
(2)InChI: InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
(3)InChIKey: NHTMVDHEPJAVLT-UHFFFAOYSA-N

4. Preparation of 2,2,4-Trimethylpentane
2,2,4-Trimethylpentane is synthesized industrially from isobutylene. Isobutylene is first dimerized using an Amberlyst catalyst to produce a mixture of iso-octenes. Hydrogenation of this mixture produces 2,2,4-trimethylpentane.

2,2,4-Trimethylpentane is synthesized industrially from isobutylene

5. Use of 2,2,4-Trimethylpentane
2,2,4-Trimethylpentane can be used to produce 1-chloro-2,2,4-trimethyl-pentane at temperature of 85 °C. This reaction will need reagent sulfuryl chloride and solvent benzene. The yield is about 20%.

2,2,4-Trimethylpentane can be used to produce 1-chloro-2,2,4-trimethyl-pentane at temperature of 85 °C

6. Health Hazard Information of 2,2,4-Trimethylpentane
Acute Effects:
During an accident, 2,2,4-trimethylpentane penetrated the skin of a human which caused necrosis of the skin and tissue in the hand and required surgery. No other information is available on the acute effects in humans.
Irritation of the lungs, edema, and hemorrhage have been reported in rodents acutely exposed by inhalation and injection.
Central nervous system (CNS) depression has been reported in mice following acute inhalation exposure.
Chronic Effects (Noncancer):
No information is available on the chronic effects of 2,2,4-trimethylpentane in humans.
Kidney and liver effects have been observed in rats chronically exposed via gavage and inhalation.
EPA has not established a Reference Concentration (RfC) or a Reference Dose (RfD) for 2,2,4-trimethylpentane.
Reproductive/Developmental Effects:
No information is available on the reproductive or developmental effects of 2,2,4-trimethylpentane in humans or animals.
Cancer Risk:
No information is available on the carcinogenic effects of 2,2,4-trimethylpentane in humans or animals.
EPA has not classified 2,2,4-trimethylpentane with respect to potential carcinogenicity.

7. Other details of 2,2,4-Trimethylpentane
When you are using this chemical, please be cautious about it as the following:
2,2,4-Trimethylpentane may catch fire in contact with air and only need brief contact with an ignition source which has a very low flash point or evolve highly flammable gases in contact with water. It may cause damage to health. In addition, it is irritating to skin. This chemical is very toxic to aquatic organisms which may cause long-term adverse effects in the aquatic environment. You should keep it away from sources of ignition - No smoking. What's more, you should take precautionary measures against static discharges.