Name: n-Pentane
SKU: 109-66-0

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Basic Information

Molecular Structure:
CAS No.:	109-66-0
Name:	n-Pentane

Formula:	C₅H₁₂
Molecular Weight:	72.1503
Synonyms:	NSC 72415;Norpar 5S;Skellysolve A;n-Pentane;
EINECS:	203-692-4
Density:	0.626 g/cm³
Melting Point:	-130 °C
Boiling Point:	35.2 °C at 760 mmHg
Flash Point:	-57 °F
Solubility:	insoluble in water
Appearance:	clear colorless liquid
Hazard Symbols:	F+,Xn,F,N
Risk Codes:	12-51/53-65-66-67
Safety:	9-16-29-33-61-62
Transport Information:	UN 1265 3/PG 2
PSA:	0.00000
LogP:	2.19650

Synthetic route

: 109-67-1
1-penten

: 109-66-0
pentane

Conditions

Conditions	Yield
With H3Ni4(C5H5)4; hydrogen at 40℃; under 760 Torr; other olefins; var. times;	100%
With hydrogen In N,N-dimethyl-formamide at 25℃; under 760.051 Torr; for 10h;	87%
With C14H15NZr In toluene at 25℃; Reagent/catalyst;	11%

: 627-21-4
2-Pentyne

A: 627-20-3
(Z)-pent-2-ene

B: 109-66-0
pentane

Conditions

Conditions	Yield
With hydrogen; copper-palladium; silica gel In ethanol at 25℃; under 760 Torr; Kinetics;	A 99.5% B n/a

: 617-86-7
triethylsilane

: 592-50-7
1-fluoropentane

A: 358-43-0
triethylsilyl fluoride

B: 109-66-0
pentane

Conditions

Conditions	Yield
With C21H16N3P(2+) In dichloromethane at 25℃; for 1.5h; Reagent/catalyst;	A 97% B n/a
With [(SIMes)PFMe2][B(C6F5)4]2 In dichloromethane-d2 for 1h; Catalytic behavior; Inert atmosphere;

...Expand

: 627-21-4
2-Pentyne

A: 627-20-3
(Z)-pent-2-ene

B: 646-04-8
(E)-pent-2-ene

C: 109-66-0
pentane

Conditions

Conditions	Yield
With hydrogen; (3-ClMe2SiPr)P(Ph)CH2C4H7O2 on silicagel In propan-1-ol at 20℃; under 750.06 Torr; for 0.333333h; Product distribution; var. catalyst;	A 96% B 3% C 1%
With hydrogen; palladium dichloride In N,N-dimethyl-formamide under 18751.5 Torr; for 0.216667h; Product distribution; Ambient temperature; various time;	A 1.7% B 82.7% C 1.4%
With hydrogen In hexane at 24.84 - 59.84℃; Kinetics; Autoclave; Inert atmosphere;

...Expand

: 592-50-7
1-fluoropentane

: 109-66-0
pentane

Conditions

Conditions	Yield
With triethylsilane; C24BF20(1-)*C30H32BF5P(1+) at 100℃; for 48h; Reagent/catalyst;	95%
With triethylsilane; 2C24BF20(1-)*C18H17FNP(2+) at 25℃; for 1h; Catalytic behavior; Reagent/catalyst; Inert atmosphere; Schlenk technique; Glovebox;	92%
With trityl tetrakis(pentafluorophenyl)borate In 1,2-dichloro-benzene at 22℃; for 24h; Product distribution; Further Variations:; Reagents; Solvents;

: 111-27-3
hexan-1-ol

A: 110-54-3
hexane

B: 109-66-0
pentane

Conditions

Conditions	Yield
With hydrogen; aluminum oxide; nickel at 120℃;	A 5% B 94%
With hydrogen In n-heptane at 199.84℃; under 22502.3 Torr; Kinetics; Autoclave;

: 287-92-3
Cyclopentane

: 109-66-0
pentane

Conditions

Conditions	Yield
With hydrogen; osmium(VIII) oxide at 120℃; under 37503 Torr; for 15h; or 100 to 180 deg C, different Os-catalysts and -concentrations; Further byproducts given;	90%
With hydrogen; osmium(VIII) oxide at 120℃; under 37503 Torr; for 15h; Product distribution; different Os-catalysts and concentration; reaction temperatures; other alkanes, cycloalkanes, benzene, toluene;	90%
With platinum on activated charcoal at 300℃; Hydrogenation;

: 142-68-7
TETRAHYDROPYRANE

: 109-66-0
pentane

Conditions

Conditions	Yield
With triethylsilane; tris(pentafluorophenyl)borate In dichloromethane at 20℃; for 20h; Reduction;	88%
With triethylsilane; tris(pentafluorophenyl)borate In dichloromethane at 20℃; for 20h; Reduction;	97 % Spectr.

: 502-44-3
hexahydro-2H-oxepin-2-one

: 109-66-0
pentane

Conditions

Conditions	Yield
With hydrogen; silica gel; palladium at 330℃;	85%

: 109-67-1
1-penten

A: 109-66-0
pentane

B: 109-68-2
2-pentene

Conditions

Conditions	Yield
With hydrogen; 1-n-butyl-3-methylimidazolium hexafluoroantimonate; [Rh(I)(norbornadiene)(PPh3)2]PF6 In acetone at 30℃; under 750.06 Torr; for 2h;	A 83% B 13%
With hydrogen; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; [Rh(I)(norbornadiene)(PPh3)2]PF6 In acetone at 30℃; under 750.06 Torr;	A 25% B 74%
With C28H25ClNPTi In toluene at 25℃; Reagent/catalyst;	A 7% B 19%
With (iPr4antraphos)Ir(C2H4) at 180℃; for 130h; Inert atmosphere;	A 45.5 %Chromat. B 27.9 %Chromat.

Raw Materials

1119-51-3

287-92-3

78-78-4

74-99-7

628-17-1

Downstream Products

616-02-4

287-92-3

78-78-4

2031-90-5

127-17-3

507-36-8

628-17-1

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- China (Mainland)(23)
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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

OSHA PEL: TWA 600 ppm; STEL 750 ppm
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

Analytical Methods

For occupational chemical analysis use NIOSH: Hydrocarbons, Bp: 36–126°C, 1500.

Specification

The Pentane, with the CAS registry number 109-66-0, is also known as Acetic acid, fluoro-, methyl ester. It belongs to the product categories of Refrigerants; Organics; n-Paraffins (GC Standard); Standard Materials for GC; Analytical Chemistry; Anhydrous Grade Solvents Solvents; Anhydrous Solvents; Returnable Container Solvents; Solvent Bottles; Sure/Seal Bottles; Amber Glass Bottles; Spectrophotometric Grade Solvents; Spectrophotometric Grade Solvents; Chemical Class; Hydrocarbons; Neats Alphabetic; Analytical Reagents; Analytical/Chromatography; Trace Analysis Reagents; Purge & Trap; Chromatography/CE Reagents; Solvents - GC/SH; Analytical Reagents for General Use; O-P, Puriss p.a.; Puriss p.a.; Chromasolv for HPLC Solvents;Semi-Bulk Solvents; VerSA-Flow Products; Alpha Sort; P; PA - PEN; P-SAlphabetic; Volatiles/ Semivolatiles; Chromasolv(R) HPLC Grade Solvents; Chromasolv Solvents (HPLC, LC-MS); Solvents; GC Capillary; Pestanal/Residue Analysis; Carbon Steel Cans with NPT Threads; Reagent Grade Solvents; ReagentSemi-Bulk Solvents; Reagent Solvents. Its EINECS registry number is 203-692-4. This chemical's molecular formula is C₅H₁₂ and molecular weight is 72.15. Its IUPAC name is called pentane.

Physical properties of Pentane: (1)ACD/LogP: 3.41; (2)ACD/LogD (pH 5.5): 3.41; (3)ACD/LogD (pH 7.4): 3.41; (4)ACD/BCF (pH 5.5): 230.83; (5)ACD/BCF (pH 7.4): 230.83; (6)ACD/KOC (pH 5.5): 1711; (7)ACD/KOC (pH 7.4): 1711; (8)#Freely Rotating Bonds: 2; (9)Index of Refraction: 1.371; (10)Molar Refractivity: 25.21 cm³; (11)Molar Volume: 111 cm³; (12)Surface Tension: 18.7 dyne/cm; (13)Density: 0.649 g/cm³; (14)Enthalpy of Vaporization: 26.86 kJ/mol; (15)Boiling Point: 35.2 °C at 760 mmHg; (16)Vapour Pressure: 527 mmHg at 25°C.

Preparation of Pentane: this chemical can be prepared by pent-1-ene. This reaction will need reagent platinum black. The reaction is a kind of Hydrogenation reaction.

Pentane can be prepared by pent-1-ene

Uses of Pentane: This chemical is one of the primary blowing agents used in the production of polystyrene foam. Because of its low boiling point, low cost, and relative safety, pentane is used as a working medium in geothermal power stations. It is added into some refrigerant blends as well. Pentanes are relatively inexpensive and are the most volatile alkanes that are liquid at room temperature, so they are often used in the laboratory as solvents that can be conveniently evaporated. They are also often used in liquid chromatography.

When you are using this chemical, please be cautious about it as the following:
Pentane is extremely flammable and harmful. It is toxic to aquatic organisms whic may cause long-term adverse effects in the aquatic environment. It may cause lung damage if swallowed. You should keep it away from sources of ignition - No smoking. When using it, you can take precautionary measures against static discharges. If swallowed, you should not induce vomiting: seek medical advice immediately and show this container or label.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC
(2)InChI: InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
(3)InChIKey: OFBQJSOFQDEBGM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LCLo	inhalation	325gm/m³/2H (325000mg/m³)	BEHAVIORAL: EXCITEMENT	Journal of Pharmacology and Experimental Therapeutics. Vol. 58, Pg. 74, 1936.
mouse	LD50	intravenous	446mg/kg (446mg/kg)		Journal of Pharmaceutical Sciences. Vol. 67, Pg. 566, 1978.
rat	LC50	inhalation	364gm/m³/4H (364000mg/m³)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 23, 1988.
rat	LD50	oral	400mg/kg (400mg/kg)		National Technical Information Service. Vol. OTS0556690,

109-66-0

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Consensus Reports

Standards and Recommendations

Analytical Methods

Specification