Heptane
[CAS# 142-82-5]

Identification

• Classification: Chemical reagent >> Organic reagent >> Alkane
• Name: Heptane
• Molecular Formula: C₇H₁₆
• Molecular Weight: 100.20
• CAS Registry Number: 142-82-5
• EC Number: 205-563-8
• SMILES: CCCCCCC

Properties

• Density: 0.683 g/mL
• Melting point: -91 ºC
• Boiling point: 98 ºC
• Refractive index: 1.385-1.389
• Flash point: -4 ºC
• Water solubility: practically insoluble

Safety Data

• Hazard Symbols: GHS02;GHS07;GHS08;GHS09 DangerGHS02
• Hazard Statements: H225-H304-H315-H336-H400-H410
• Precautionary Statements: P210-P233-P240-P241-P242-P243-P261-P264-P271-P273-P280-P301+P316-P302+P352-P303+P361+P353-P304+P340-P319-P321-P331-P332+P317-P362+P364-P370+P378-P391-P403+P233-P403+P235-P405-P501

Hazard Classification

Hazard	Class	Category Code	Hazard Statement
Aspiration hazard	Asp. Tox.	1	H304
Skin irritation	Skin Irrit.	2	H315
Flammable liquids	Flam. Liq.	2	H225
Chronic hazardous to the aquatic environment	Aquatic Chronic	1	H410
Specific target organ toxicity - single exposure	STOT SE	3	H336
Acute hazardous to the aquatic environment	Aquatic Acute	1	H400
Specific target organ toxicity - single exposure	STOT SE	3	H371
Specific target organ toxicity - single exposure	STOT SE	3	H335
Flammable liquids	Flam. Liq.	1	H225
Carcinogenicity	Carc.	1B	H350
Specific target organ toxicity - repeated exposure	STOT RE	1	H372
Skin sensitization	Skin Sens.	1	H317
Reproductive toxicity	Repr.	1B	H360
Acute toxicity	Acute Tox.	3	H301
Acute toxicity	Acute Tox.	2	H330
Skin corrosion	Skin Corr.	1B	H314
Acute toxicity	Acute Tox.	4	H312
Germ cell mutagenicity	Muta.	1B	H340
Respiratory sensitization	Resp. Sens.	1	H334
Eye irritation	Eye Irrit.	2	H319
Specific target organ toxicity - repeated exposure	STOT RE	2	H373
Reproductive toxicity	Repr.	2	H361

• Transport Information: UN 1206

Discovory and Applicatios

Heptane is a straight-chain alkane hydrocarbon with the chemical formula C₇H₁₆. It is one of the many isomers of the molecular formula C₇H₁₆, with n-heptane being the linear, unbranched form. It is a colorless, volatile liquid at room temperature with a characteristic gasoline-like odor. Heptane is insoluble in water but miscible with most organic solvents such as ethanol, ether, and chloroform. It occurs naturally in crude oil and is obtained through the fractional distillation of petroleum.

The identification and characterization of heptane date back to the late 19th and early 20th centuries, during the development of petroleum refining processes. The isolation of individual hydrocarbon components from crude oil became essential for understanding fuel properties and improving engine performance. Heptane was separated and characterized as part of the broader effort to analyze and classify alkanes, which are major constituents of gasoline.

One of the most significant applications of heptane is its role in the octane rating scale used to evaluate the knocking tendency of gasoline fuels. In this context, n-heptane is assigned an octane number of zero due to its high propensity to cause engine knock during combustion. In contrast, isooctane (2,2,4-trimethylpentane), which resists knocking, is assigned a value of 100. Gasoline fuels are rated based on how their combustion characteristics compare to mixtures of these two compounds. For example, a fuel with the same knocking characteristics as a mixture of 90% isooctane and 10% heptane has an octane rating of 90. This application has made n-heptane a reference standard in fuel testing and combustion research.

Heptane also has important uses as a non-polar solvent in organic chemistry and industrial processes. Due to its low polarity, low boiling point (98 °C), and inertness, it is suitable for dissolving non-polar substances such as oils, fats, and waxes. It is commonly used in extraction procedures, recrystallization of non-polar compounds, and chromatographic separations. In analytical laboratories, heptane is used as a component of mobile phases in gas chromatography and thin-layer chromatography.

In addition to its solvent applications, heptane is utilized in the formulation of adhesives, rubber cements, varnishes, and coatings. Its volatility allows for rapid evaporation, making it useful in products that require fast drying. It is also used in the rubber and plastic industries as a swelling or cleaning agent. Furthermore, heptane has been employed in the synthesis of organic intermediates, particularly in the study of hydrocarbon reactions such as halogenation, cracking, and isomerization.

In the pharmaceutical and cosmetic industries, heptane may be used in formulation processes and as a solvent for extraction of bioactive compounds. However, its use in products intended for direct human contact is limited due to its flammability and potential health effects from inhalation or prolonged exposure.

Safety considerations are important in handling heptane. It is highly flammable and produces vapors that can form explosive mixtures with air. Inhalation of vapors can lead to dizziness, headache, and respiratory irritation. Chronic exposure may have central nervous system effects. As such, heptane should be used in well-ventilated areas with appropriate protective measures, including avoidance of ignition sources and use of protective gloves and goggles.

In environmental terms, heptane is classified as a volatile organic compound (VOC) and contributes to air pollution through photochemical reactions that form ozone. It is biodegradable in the environment and does not persist significantly in soil or water due to its volatility and low water solubility.

In conclusion, heptane is a well-characterized and widely used hydrocarbon with important roles in fuel rating, solvent applications, industrial formulations, and chemical research. Its simplicity, chemical inertness, and defined physical properties make it a standard material in both laboratory and industrial settings.

References

1979. Simultaneous mass spectrometric measurement of prostaglandins E1 (PGE1) and PGE2 with a deuterated internal standard. Lipids, 14, 5.
DOI: 10.1007/bf02533466

1979. The influence of phthalate esters on human plasma lecithin/cholesterol acyltransferase. Lipids, 14, 6.
DOI: 10.1007/bf02533527

2000. Adverse effects of opioid analgesic treatment are correlated with a significant elevation in plasma epinephrine in healthy humans. European Journal of Clinical Pharmacology, 56, 6-7.
DOI: 10.1007/s002280000175