Heptane

Base Information

• Chemical Name: Heptane
• CAS No.: 142-82-5
• Deprecated CAS: 44607-13-8,8031-33-2,8031-33-2
• Molecular Formula: C7H16
• Molecular Weight: 100.204
• Hs Code.: 2901100000
• European Community (EC) Number: 205-563-8
• ICSC Number: 0657
• NSC Number: 62784
• UN Number: 1206
• UNII: 456148SDMJ
• DSSTox Substance ID: DTXSID6024127
• Nikkaji Number: J2.027C,J3.192.067A
• Wikipedia: N-heptane,Heptane
• Wikidata: Q310957,Q83058870,Q83060109
• RXCUI: 2472186
• Metabolomics Workbench ID: 5270
• ChEMBL ID: CHEMBL134658
• Mol file: 142-82-5.mol

Synonyms:Heptane;Heptanes;Isoheptane;Isoheptanes

Chemical Property of Heptane

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 45.2mmHg at 25°C
• Melting Point: -91 °C
• Refractive Index: n20/D 1.397
• Boiling Point: 98.8 °C at 760 mmHg
• Flash Point: 30 °F
• PSA: 0.00000
• Density: 0.695 g/cm³
• LogP: 2.97670
• Water Solubility.: practically insoluble
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 100.125200510
• Heavy Atom Count: 7
• Complexity: 19.2
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): F,Xn,N
• Hazard Codes: F:Flammable;;
• Statements: R11:; R38:; R50/53:; R65:; R67:
• Safety Statements: S16:; S29:; S33:; S60:; S61:; S62:; S9:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CCCCCCC
• Inhalation Risk: A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the skin. The vapour is irritating to the respiratory tract. If swallowed the substance easily enters the airways and could result in aspiration pneumonitis. The substance may cause effects on the central nervous system.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.

Technology Process of Heptane

There total 337 articles about Heptane which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 5.0%

1-Bromoheptane (629-04-9) + triethylcarbinyl bromide (73908-04-0) + trimethylstannane (1631-73-8) → 3-ethylpentane (617-78-7) + n-heptane (142-82-5) + 3-ethyl-2-pentene (816-79-5)

Guidance literature:

With n-butyllithium; In hexane; n-BuLi (0.81 mmol, 0.70 M soln. in hexane) added to mixt. of 1-bromoheptane (0.81 mmol), 3-bromo-3-ethylpentane(0.81 mmol), and TMTH (0.81 mmol) in hexane under Ar, after 15 min of stirring at 0°C quenched with water; analyzed by GC;

DOI:10.1021/om00146a021

Reference yield:

(E)-4,4'-(but-1-ene-1,3-diyl)bis(nitrobenzene) (76346-07-1) → n-heptane (142-82-5) + 2-(4-nitrophenyl)propionaldehyde (30611-16-6) + 4-nitrobenzaldehdye (555-16-8) + (4-nitrophenyl)ethanone (100-19-6) + toluene (108-88-3,15644-74-3,16713-13-6)

Guidance literature:

With oxygen; In acetonitrile; Mechanism; Irradiation;

Reference yield:

lignin acetosolv type → hexane (110-54-3) + n-heptane (142-82-5) + Cyclopentane (287-92-3) + methyl-cyclopentane (96-37-7) + cyclohexane (110-82-7,25012-93-5) + ethyl-cyclohexane (1678-91-7) + propylcyclohexane (1678-92-8) + ethylbenzene (100-41-4,27536-89-6) + phenylpropane (103-65-1) + methyl cyclohexane (82166-21-0) + toluene (108-88-3,15644-74-3,16713-13-6) + pentane (109-66-0,8031-35-4,9078-70-0) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

lignin acetosolv type; With 5% palladium on Al₂O₃; hydrogen; In water; at 25 - 310 ℃; for 1h; under 37503.8 Torr; Autoclave;

With hydrogen; In decalin; at 25 - 385 ℃; for 6h; under 37503.8 Torr; Autoclave;

upstream raw materials:

heptanal-hydrazone

sodium methylate

2,2'-[1,2-ethanediylbis(oxy)]bisethanol

3-furan-2-yl-propenal

Downstream raw materials:

acetic acid butyl ester

acetic acid

2-methoxyphenylacetic acid

2-methoxy-3-methylbenzoic acid

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