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| CAS No.: | 142-82-5 |
|---|---|
| Name: | N-Heptane |
| Article Data: | 335 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C7H16 |
| Molecular Weight: | 100.204 |
| Synonyms: | Heptanen;Eptani;Heptan;Dipropylmethane;1-Heptane;Skellysolve C;Heptyl hydride; |
| EINECS: | 205-563-8 |
| Density: | 0.695 g/cm3 |
| Melting Point: | -91 °C |
| Boiling Point: | 98.8 °C at 760 mmHg |
| Flash Point: | 30 °F |
| Solubility: | practically insoluble in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 F, Xn, N
|
| Risk Codes: | 11-38-50/53-65-67 |
| Safety: | 9-16-29-33-60-61-62-23 |
| Transport Information: | UN 1206 3/PG 2 |
| PSA: | 0.00000 |
| LogP: | 2.97670 |
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In diethylene glycol dimethyl ether at 0℃; for 1h; Product distribution; other solvent; | 100% |
| With ethanol; coppered zinc |
| Conditions | Yield |
|---|---|
| With palladium on silica gel; hydrogen at 300℃; under 760.051 Torr; for 4h; Temperature; Flow reactor; | 100% |
| With hydrogen; silica gel; palladium at 330℃; Ni/Al2O3, 180 deg C; | 97% |
| With Au0012O19676(00)Pd042(98)Si038; hydrogen at 260℃; under 760.051 Torr; Catalytic behavior; Reagent/catalyst; |
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In 2,2,4-trimethylpentane Thermodynamic data; ΔHH; | 100% |
1-Iodoheptane
trimethylstannane
lithium diisopropyl amide
A
n-heptane
B
hexamethyldistannane
C
diisopropyl(trimethylstannyl)amine
| Conditions | Yield |
|---|---|
| In hexane; cyclohexane to soln. of 1-iodoheptane (1.0 mmol) and TMTH (1.0 mmol) in hexane at 0°C added LDA (1.0 mmol, 1.6 M soln. in cyclohexane) under Ar, react. time 10 min; analyzed by GLPC; | A 99% B 0% C n/a |
| In hexane; cyclohexane to soln. of 1-iodoheptane (1.0 mmol) and TMTH (1.0 mmol) in hexane at 0°C added LDA (0.8 mmol, 1.6 M soln. in cyclohexane) under Ar, react. time 10 min; analyzed by GLPC; | A 98% B 0% C n/a |
| In hexane; cyclohexane to soln. of 1-iodoheptane (1.0 mmol) and TMTH (1.0 mmol) in hexane at 0°C added LDA (0.6 mmol, 1.6 M soln. in cyclohexane) under Ar, react. time 10 min; analyzed by GLPC; | A 94% B 0% C n/a |
| In hexane; cyclohexane to soln. of 1-iodoheptane (1.0 mmol) and TMTH (1.0 mmol) in hexane at 0°C added LDA (0.4 mmol, 1.6 M soln. in cyclohexane) under Ar, react. time 10 min; analyzed by GLPC; | A 84% B 0% C n/a |
| In hexane; cyclohexane to soln. of 1-iodoheptane (1.0 mmol) and TMTH (1.0 mmol) in hexane at 0°C added LDA (0.2 mmol, 1.6 M soln. in cyclohexane) under Ar, react. time 10 min; analyzed by GLPC; | A 74% B 0% C n/a |
| Conditions | Yield |
|---|---|
| With n-butyllithium In hexane n-BuLi (1.50 mmol, 2.40 M soln. in hexane) added to soln. of TMTH (1.50 mmol) in hexane under Ar, stirred for 3 h at room temp., 1-bromoheptane (1.50 mmol) added, heated to reflux for 2 h; analyzed by GC; | A 7% B 99% |
| With n-butyllithium In hexane 1-bromoheptane (1 equiv.) and TMTH (1 equiv.) in hexane cooled to 0°C under Ar, n-BuLi (1 equiv., 2.40 M in hexane) added, stirred for 5 min, quenched with water; analyzed by GC; | A 98% B 93% |
| With n-butyllithium In hexane to 1-bromoheptane (2.20 mmol) and TMTH (2.20 mmol) in hexane at 0°C under Ar added n-BuLi (2.20 mmol, in hexane) in four 0.55-mmol increments, stirred for 5 min; various product ratio (yields) for various amounts of n-BuLi increments added; analyzed by GC; |
| Conditions | Yield |
|---|---|
| With quinoline; oct-1-ene; hydrogen; Lindlar's catalyst | A 98.3% B 1.7% |
| With hydrogen; silica gel; rhodium(1+) In ethanol; toluene at 40℃; under 1320.1 Torr; Product distribution; | A 32% B 1% |
| With hydrogen; copper at 200℃; |
| Conditions | Yield |
|---|---|
| With n-butyllithium In hexane 1-iodoheptane (1 equiv.) and TMTH (1 equiv.) in hexane cooled to 0°C under Ar, n-BuLi (1 equiv., 2.40 M in hexane) added, stirred for 15 min, quenched with water; analyzed by GC; | A 92% B 98% |
| Conditions | Yield |
|---|---|
| With hydrogen; K-10 montmorillonite; platinum In diethylene glycol dimethyl ether under 37503 Torr; for 16h; Reduction; | 97% |
tricyclohexyltin hydride
1-Bromoheptane
A
(cyclo-C6H11)3SnC4H9
B
n-heptane
| Conditions | Yield |
|---|---|
| With n-butyllithium In hexane 1-bromoheptane (1 equiv.) and TMTH (1 equiv.) in hexane cooled to 0°C under Ar, n-BuLi (1 equiv., 2.40 M in hexane) added, stirred for 15 min, quenched with water; analyzed by GC; | A n/a B 97% |
| Conditions | Yield |
|---|---|
| With hydrogen; K-10 montmorillonite; platinum In diethylene glycol dimethyl ether under 37503 Torr; for 24h; Reduction; | 96% |
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Molecule structure of Heptane (CAS NO.142-82-5):
IUPAC Name: Heptane
Molecular Weight: 100.20194 g/mol
Molecular Formula: C7H16
Density: 0.695 g/cm3
Melting Point: −91 °C(lit.)
Boiling Point: 98.8 °C at 760 mmHg
Flash Point: 30 °F
Index of Refraction: 1.394
Molar Refractivity: 34.47 cm3
Molar Volume: 144 cm3
Surface Tension: 21.6 dyne/cm
Enthalpy of Vaporization: 31.77 kJ/mol
Vapour Pressure: 45.2 mmHg at 25 °C
Storage Temp.: 2-8 °C
Water Solubility: practically insoluble
Stability: Stable. Incompatible with oxidizing agents, chlorine, phosphorus. Highly flammable. Readily forms explosive mixtures with air.
XLogP3: 4.4
Rotatable Bond Count: 4
Exact Mass: 100.125201
MonoIsotopic Mass: 100.125201
Canonical SMILES: CCCCCCC
InChI: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChIKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N
EINECS: 205-563-8
Product Categories: Analytical Chemistry;Solvents for Spectrophotometry;HPLC Solvents;Standard Materials for GC;Biotech SolventsSolvents;Pesticide Residue Analysis (PRA) SolventsSolvent Bottles;Chromatography/CE Reagents;Pestanal/Residue Analysis;Anhydrous Grade SolventsSolvents;AnhydrousSolvents;Returnable Container Solvents;Solvent Bottles;Solvents;Sure/Seal? Bottles;LC-MS Solvents
Heptane (CAS NO.142-82-5) (and its many isomers) is widely used in laboratories as a totally non-polar solvent. It is ideal for transport and storage as a liquid. Heptane is used to dissolve the oil spot to show the previous presence of organic compounds on a stained paper in the grease spot test. Heptane is commercially available as the rubber cement solvent "Bestine" and the outdoor stove fuel "Powerfuel" by Primus.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LC | inhalation | > 17937ppm/4H (17937ppm) | National Technical Information Service. Vol. OTS0556754, | |
| human | TCLo | inhalation | 1000ppm/6M (1000ppm) | BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" | "U.S. Bureau of Mines Report of Investigation No. 2979," Patty, F.A., and W.P. Yant, 1929Vol. 2979, Pg. -, 1929. |
| mouse | LCLo | inhalation | 59gm/m3/41M (59000mg/m3) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Biochemische Zeitschrift. Vol. 115, Pg. 235, 1921. |
| mouse | LD50 | intravenous | 222mg/kg (222mg/kg) | Journal of Pharmaceutical Sciences. Vol. 67, Pg. 566, 1978. | |
| rat | LC50 | inhalation | 103gm/m3/4H (103000mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 23, 1988. |
Reported in EPA TSCA Inventory.
Hazard Codes: F, Xn, N
Risk Statements: 11-38-50/53-65-67
R11:Highly flammable.
R38:Irritating to skin.
R50/53:Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
R65:Harmful: may cause lung damage if swallowed.
R67:Vapours may cause drowsiness and dizziness.
Safety Statements: 9-16-29-33-60-61-62-23
S9:Keep container in a well-ventilated place.
S16:Keep away from sources of ignition.
S29:Do not empty into drains.
S33:Take precautionary measures against static discharges.
S60:This material and its container must be disposed of as hazardous waste.
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
S62:If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.
S23:Do not breathe vapour.
RIDADR: UN 1206 3/PG 2
WGK Germany: 3
RTECS: MI7700000
F: 3-10
HazardClass: 3
PackingGroup: II
Poison by intravenous route. Mildly toxic by inhalation. Human systemic effects by inhalation: hallucinations. Narcotic in high concentrations. A volatile, flammable liquid when exposed to heat or flame. Can react vigorously with oxidizing materials. Moderately explosive when exposed to heat or flame. Violent reaction with phosphorus + chlorine. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and fumes.
OSHA PEL: TWA 400 ppm; STEL 500 ppm
ACGIH TLV: TWA 400 ppm; STEL 500 ppm
DFG MAK: 500 ppm (2100 mg/m3)
NIOSH REL: TWA (Alkanes) 350 mg/m3
DOT Classification: 3; Label: Flammable Liquid
For occupational chemical analysis use NIOSH: Hydrocarbons, Bp: 36–126°C, 1500.
Heptane (CAS NO.142-82-5) is also named as AI3-28784 ; Dipropyl methane ; Dipropylmethane ; Eptani ; Eptani [Italian] ; Gettysolve-C ; HSDB 90 ; Heptan ; Heptan [Polish] ; Heptanen ; Heptanen [Dutch] ; Heptyl hydride ; NSC 62784 ; Skellysolve C ; UNII-456148SDMJ ; n-Heptane . Heptane (CAS NO.142-82-5) is colourless liquid with a petroleum-like odor.It is insoluble in water. It is highly flammable. Heptane is incompatible with strong oxidizers. It is not irritating to eyes, nose or throat. If inhaled, will cause coughing or difficult breathing. The liquid of Heptane is irritating to skin and eyes. If swallowed, will cause nausea or vomiting. Flashback along vapor trail may occur. Vapor may explode if ignited in an enclosed area.
