Heptane

Details

Stereochemistry	ACHIRAL
Molecular Formula	C7H16
Molecular Weight	100.2019
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCCCCCC

InChI

InChIKey=IMNFDUFMRHMDMM-UHFFFAOYSA-N

InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

HIDE SMILES / InChI

Molecular Formula	C7H16
Molecular Weight	100.2019
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/29601860

Heptane (or n-heptane) is used in laboratories as a non-polar solvent. Recently published article describes the biological monitoring of the n-heptane exposure by its metabolite concentrations and the time course of metabolite excretion.

Approval Year

PubMed

Title	Date	PubMed
A novel double heme substitution produces a functional bo3 variant of the quinol oxidase aa3 of Bacillus cereus. Purification and paratial characterization.	2003-08-22	12805383
Estimation of octanol-water partition coefficients for neutral and weakly acidic compounds by microemulsion electrokinetic chromatography using dynamically coated capillary columns.	2003-08-15	12906900
[N-acetylmuramyl-L-alanyl-D-isoglutamine glycosides. Effect of glycoside center configuration and aglycone nature on biological activity].	2003-07-09	12845808
Phase-selective solubility of poly(N-alkylacrylamide)s.	2003-07-09	12837095
N,N'-disubstituted ureas: influence of substituents on the formation of supramolecular polymers.	2003-07-07	12833282
Catalytic reduction of dinitrogen to ammonia at a single molybdenum center.	2003-07-04	12843387
Diffusion in an inhomogeneous system: NMR studies of diffusion in highly concentrated emulsions.	2003-07-01	12804912
Analytical aspects of volatile substance abuse (VSA).	2003-07	12877311
Characterisation of methionine adenosyltransferase from Mycobacterium smegmatis and M. tuberculosis.	2003-06-16	12809568
Sequential one-step extraction and analysis of triacylglycerols and fatty acids in plant tissues.	2003-06-15	12758264
Self-assembled monolayers of novel surface-bound dendrons: peripheral structure determines surface organization.	2003-05-23	12772308
Nucleophilic displacements in supercritical carbon dioxide under phase-transfer catalysis conditions. 2. Effect of pressure and kinetics.	2003-05-16	12737589
Determination of cholecalciferol (vitamin D3) in selected foods by liquid chromatography: NMKL collaborative study.	2003-05-02	12723924
Abnormal solvent effects on hydrogen atom abstractions. 1. The reactions of phenols with 2,2-diphenyl-1-picrylhydrazyl (dpph*) in alcohols.	2003-05-02	12713343
In vivo percutaneous absorption, skin barrier perturbation, and irritation from JP-8 jet fuel components.	2003-05	12816398
Effects of gamma- and electron-beam irradiation on semi-rigid amorphous polyethylene terephthalate copolymers.	2003-05	12775470
Microemulsion electrokinetic chromatography for the analysis of green tea catechins: effect of the cosurfactant on the separation selectivity.	2003-05	12761797
Influence of lipophilicity on the interactions of N-alkyl-4-phenyl-1,2,3,6-tetrahydropyridines and their positively charged N-alkyl-4-phenylpyridinium metabolites with cytochrome P450 2D6.	2003-05	12695348
A search for carbene-solvent interactions using time-resolved infrared spectroscopy.	2003-04-17	12688745
Volatile organic compounds produced during irradiation of mail.	2003-04-12	12688843
[Identification of migrants from nitrile-butadiene rubber gloves].	2003-04	12846157
Comparison of three spectrophotometric methods for the determination of gamma-oryzanol in rice bran oil.	2003-04	12733048
Analysis of catechins in extracts of Cistus species by microemulsion electrokinetic chromatography.	2003-03-21	12685600
Homogeneous catalysts supported on soluble polymers: biphasic Sonogashira coupling of aryl halides and acetylenes using MeOPEG-bound phosphine-palladium catalysts for efficient catalyst recycling.	2003-03-17	12645031
Determination of octanol-water partition coefficients for carbonate esters and other small organic molecules by microemulsion electrokinetic chromatography.	2003-03	12658693
[Simulation of migration from internal can coatings].	2003-02	12749194
Measurements of C6-C8 hydrocarbons at a UK rural site during January 1999. Site evaluation and correlations between species.	2003-02	12619751
Lipase-catalyzed interesterification of soybean oil with an omega-3 polyunsaturated fatty acid concentrate prepared from sardine oil.	2003-02	12603099
Simultaneous quantitative determination of the HIV protease inhibitors indinavir, amprenavir, ritonavir, lopinavir, saquinavir, nelfinavir and the nelfinavir active metabolite M8 in plasma by liquid chromatography.	2003-01-15	12482492
Alkylphenol and bisphenol A levels in rubber products.	2003-01	12519724
Syntheses of 1-alkyl-1,2,4-triazoles and the formation of quaternary 1-alkyl-4-polyfluoroalkyl-1,2,4-triazolium salts leading to ionic liquids.	2002-12-27	12492336
Evaporation and discharge dynamics of highly charged droplets of heptane, octane, and p-xylene generated by electrospray ionization.	2002-12-15	12510751
2-Pyridinethiol/2-pyridinethione tautomeric equilibrium. A comparative experimental and computational study.	2002-12-13	12467429
Design and synthesis of novel imidazole derivatives as potent inhibitors of allene oxide synthase(CYP74).	2002-12	12413826
Volatile fraction and sensory characteristics of Manchego cheese. 2. Seasonal variation.	2002-11	12463696
Isolation and identification of some unknown substances in disposable nitrile-butadiene rubber gloves used for food handling.	2002-11	12456282
Polymeric membranes for aromatic/aliphatic separation processes.	2002-10-18	12465184
Wet effluent diffusion denuder technique and the determination of volatile organic compounds in air. II. Monoterpenes.	2002-10-11	12437180
[Photocatalytic oxidation of airborne VOCs on TiO2].	2002-10	12572365
Measurement of ultralow interfacial tension with a laser interface manipulation technique.	2002-09	12366127
[Determination of alkylphenols, bisphenol A, benzophenone and phthalates in containers of baby food, and migration into food simulants].	2002-08	12436722
[Migration of di(2-ethylhexyl) phthalate from polyvinyl chloride tubes used in preparation of foods].	2002-08	12436721
[Identification of unknown substances in polyvinyl chloride gloves containing non-phthalate plasticizers].	2002-08	12436713
[Fatal inhalation of butane-propane gas].	2002-07-24	12134759
Molecular simulation of concurrent gas-liquid interfacial adsorption and partitioning in gas-liquid chromatography.	2002-07-15	12139063
Comparison of models for the estimation of biological partition coefficients.	2002-07-12	12133236
N(4)C-alkyl-N(4)C cross-linked DNA: bending deformations in duplexes that contain a -CNG- interstrand cross-link.	2002-07-09	12093277
Solvent extraction of arsenic(V) with dispersed ultrafine magnetite particles.	2002-07	12137375
The role of the peripheral benzodiazepine receptor in photodynamic activity of certain pyropheophorbide ether photosensitizers: albumin site II as a surrogate marker for activity.	2002-07	12126312
Continuous hydroamination in a liquid-liquid two-phase system.	2002-04-21	12123038

Patents

Sample Use Guides

In Vivo Use Guide

Twenty healthy, non-smoking males (aged 19-38 years, median 25.5) were exposed for 3 h to 167, 333 and 500 ppm n-heptane, each

Route of Administration: Respiratory

Substance Class	Chemical Created by `admin` on `Mon Mar 31 17:33:42 GMT 2025` Edited by `admin` on `Mon Mar 31 17:33:42 GMT 2025`
Record UNII	456148SDMJ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-HEPTANE

Preferred Name

English

Heptane

Official Name

English

N-HEPTANE [MI]

Common Name

English

NSC-62784

Code

English

HEPTANE [II]

Common Name

English

HEPTANE [USP-RS]

Common Name

English

HEPTANE [HSDB]

Common Name

English

Code System Code Type Description

MERCK INDEX

m5964