Heptane

Athanor · official

C₇H₁₆ · 100.2 g/mol

Solvents

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · May be fatal if swallowed and enters airways · Causes skin irritation · May cause drowsiness or dizziness · Very toxic to aquatic life · Very toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: heptane
Synonyms: n-Heptane, Heptan, Heptyl hydride
+ 35 more
Dipropyl methane, Dipropylmethane, Gettysolve-C, Skellysolve C, Heptanen, Eptani, DTXSID6024127, 456148SDMJ, NSC-62784, DTXCID004127, CHEBI:43098, normal-Heptane, RefChem:6645, 205-563-8, MFCD00009544, NSC 62784, Pentane, ethyl-, Heptan [Polish], Eptani [Italian], Heptanen [Dutch], normal heptane, HP6, HSDB 90, EINECS 205-563-8, Heptanes, UNII-456148SDMJ, heptan-e, AI3-28784, 2ygu, Heptane; Dipropylmethane; Heptyl hydride; NSC 62784; Skellysolve C; n-Heptane, high purity heptane, pharma grade heptane, Heptane, for HPLC, n-Heptane, anhydrous, industry grade heptane
Molecular formula: C₇H₁₆
Empirical formula: C₇H₁₆
Molecular weight: 100.2 g/mol
Exact mass: 100.12520
CAS number: 142-82-5
PubChem CID: 8900
Canonical SMILES: CCCCCCC
Isomeric SMILES: CCCCCCC
InChI: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChIKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Colorless liquid[6]
6 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– N-heptane is a clear colorless liquids with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air. [1] CAMEO Chemicals
– Liquid; CBI [2] EPA Chemical Data Reporting (CDR)
– VOLATILE COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless liquid with a gasoline-like odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless liquid with a gasoline-like odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
–shown Colorless liquid [6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 639
Odor: Gasoline-like odor[6]
Melting point: -91.61 °C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
−91 °C -131 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
−90.7 °C -90.7 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−91 °C -131 °F [4] Occupational Safety and Health Administration (OSHA)
−91.6 °Cshown -91.61 °C [7] PAC Chemical Database, U.S. Department of Energy
−91 °C -131 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 98.52 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
98.4 °C 209.1 °F at 760 mmHg (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
98.4 °C 98.4 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
98 °C 209 °F [4] Occupational Safety and Health Administration (OSHA)
98.5 °Cshown 98.52 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
98 °C 209 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.6838 at 20 °C (68 °F) (USCG, 1999) - Less dense than water[1]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
–shown 0.6838 at 68 °F (USCG, 1999) - Less dense than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
– 0.68 [4] Occupational Safety and Health Administration (OSHA)
– 0.684 @25 °C [7] PAC Chemical Database, U.S. Department of Energy
– 0.68 [5] The National Institute for Occupational Safety and Health (NIOSH)
3 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Solubility in water: Solubility in water, mg/l at 25 °C: 2.2 (very poor)[3]
5 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 0.0003 % (NIOSH, 2024) [1] CAMEO Chemicals
– In water, 3.40 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 438
– Soluble in carbon tetrachloride; very soluble in ethanol; miscible with ethyl ether, acetone, benzene, chloroform, and petroleum ether [6] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 2939
–shown Solubility in water, mg/l at 25 °C: 2.2 (very poor) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.0003% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: 4.66[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 4.66 [6] Hazardous Substances Data Bank (HSDB)cites Miller MM et al; Environ Sci Technol 19: 522-9 (1985)
–shown 4.66 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 37.49 mmHg at 21 °C (70 °F, USCG 1999)[1]
4 values
Sources disagree; from CAMEO Chemicals, the most authoritative.
Value As written Source
37.49 mmHgshown 37.49 mmHg at 70 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
46 mmHg 4.60X10+1 mm Hg at 25 °C /Extrapolated/ [6] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
35 mmHg Vapor pressure, kPa at 20 °C: 4.6 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
40 mmHg 40 [mm Hg] @22.3 °C [7] PAC Chemical Database, U.S. Department of Energy
2 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: -4 °C (25 °F, Closed Cup)[6]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
−4 °C 25 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
−4 °Cshown 25 °F (Closed Cup) [6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 1905
−7 °C -7 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−4 °C 25 °F [4] Occupational Safety and Health Administration (OSHA)
−4 °C 25 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 220 °C[3]
3 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
223 °C 433 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
285 °C 285 °C [6] Hazardous Substances Data Bank (HSDB)cites IPCS, CEC; International Chemical Safety Card on n-Heptane. (April 1997). Available from, as of November 4, 2013: https://www.inchem.org/documents/icsc/icsc/eics0657.htm
220 °Cshown 220 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	N-heptane is a clear colorless liquids with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air.	[1] CAMEO Chemicals
–	Liquid; CBI	[2] EPA Chemical Data Reporting (CDR)
–	VOLATILE COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless liquid with a gasoline-like odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless liquid with a gasoline-like odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Colorless liquid	[6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 639

Value	As written	Source
−91 °C	-131 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
−90.7 °C	-90.7 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−91 °C	-131 °F	[4] Occupational Safety and Health Administration (OSHA)
−91.6 °Cshown	-91.61 °C	[7] PAC Chemical Database, U.S. Department of Energy
−91 °C	-131 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
98.4 °C	209.1 °F at 760 mmHg (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
98.4 °C	98.4 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
98 °C	209 °F	[4] Occupational Safety and Health Administration (OSHA)
98.5 °Cshown	98.52 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
98 °C	209 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–shown	0.6838 at 68 °F (USCG, 1999) - Less dense than water	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
–	0.68	[4] Occupational Safety and Health Administration (OSHA)
–	0.684 @25 °C	[7] PAC Chemical Database, U.S. Department of Energy
–	0.68	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.0003 % (NIOSH, 2024)	[1] CAMEO Chemicals
–	In water, 3.40 mg/L at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 438
–	Soluble in carbon tetrachloride; very soluble in ethanol; miscible with ethyl ether, acetone, benzene, chloroform, and petroleum ether	[6] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 2939
–shown	Solubility in water, mg/l at 25 °C: 2.2 (very poor)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.0003%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	log Kow = 4.66	[6] Hazardous Substances Data Bank (HSDB)cites Miller MM et al; Environ Sci Technol 19: 522-9 (1985)
–shown	4.66	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
37.49 mmHgshown	37.49 mmHg at 70 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
46 mmHg	4.60X10+1 mm Hg at 25 °C /Extrapolated/	[6] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
35 mmHg	Vapor pressure, kPa at 20 °C: 4.6	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
40 mmHg	40 [mm Hg] @22.3 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
−4 °C	25 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
−4 °Cshown	25 °F (Closed Cup)	[6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 1905
−7 °C	-7 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−4 °C	25 °F	[4] Occupational Safety and Health Administration (OSHA)
−4 °C	25 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
223 °C	433 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
285 °C	285 °C	[6] Hazardous Substances Data Bank (HSDB)cites IPCS, CEC; International Chemical Safety Card on n-Heptane. (April 1997). Available from, as of November 4, 2013: https://www.inchem.org/documents/icsc/icsc/eics0657.htm
220 °Cshown	220 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 7
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 1
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 4
TPSA (Å²): 0
Formal charge: 0
XLogP3: 4.4 PubChem
Complexity: 19 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C83.90%
H16.10%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 2.98 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.07 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.26 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 100.2
log P ≤ 5 (Crippen): 2.98
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 0

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Harmonized EU classification (CLP Annex VI). Source [8].

Flammable
Harmful or irritant
Health hazard
Environmental hazard

H225Highly Flammable liquid and vapor
H304May be fatal if swallowed and enters airways
H315Causes skin irritation
H336May cause drowsiness or dizziness
H400Very toxic to aquatic life
H410Very toxic to aquatic life with long lasting effects

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

View all classifications (2)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH225, H304, H315, H336, H400, H410
[9] European Chemicals Agency (ECHA) · 2,964 reports · DangerH225, H304, H315, H336, H400

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 500 ppm (2000 mg/m³)[4]
PEL: TWA 500 ppm (2000 mg/m3) See Appendix G[5]
REL-TWA (Time Weighted Average): 85 ppm (350 mg/m³)[4]
REL-C (Ceiling): 440 ppm (1800 mg/m³) [15 minutes][4]
REL: TWA 85 ppm (350 mg/m3) C 440 ppm (1800 mg/m3) [15-minute][5]
TLV: 400 ppm as TWA; 500 ppm as STEL.[3]

First aid

Excerpt from NIOSH Pocket Guide for n-Heptane: Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Skin: SOAP WASH promptly - If this chemical contacts the skin, promptly wash the contaminated skin with soap and water. If this chemical penetrates the clothing, promptly remove the clothing and wash the skin with soap and water.[1]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[10]
(General first aid procedures) Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Skin: Soap wash promptly - If this chemical contacts the skin, promptly wash the contaminated skin with soap and water. If this chemical penetrates the clothing, promptly remove the clothing and wash the skin with soap and water.[5]
Fresh air, rest. Refer for medical attention.[3]

Storage

Fireproof. Separated from strong oxidants. Store in an area without drain or sewer access. Provision to contain effluent from fire extinguishing.[3]
Fireproof. Separated from strong oxidants. Store in an area without drain or sewer access.[6]

Incompatibilities

Violent reaction with phosphorous + chlorine.[6]
Can react vigorously with oxidizing materials.[6]
Strong oxidizers[5]

Safety data sheets on the supplier’s page: Aladdin Scientific, Thermo Fisher Scientific, MolCore.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[5]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
[6]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[7]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[8]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[9]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[10]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[11]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[12]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[13]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[14]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[15]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[16]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.