Heptanoic acid

Athanor · official

C₇H₁₄O₂ · 130.18 g/mol

Also called enanthic acid, C7:0, heptanoate

Lipids

Open in Athanor

Drawn from its SMILES with RDKit

DangerCauses severe skin burns and eye damage

Names and identifiers

IUPAC name: heptanoic acid
Synonyms: enanthic acid, C7:0, heptanoate
+ 38 more
Enanthic acid, Enanthylic acid, Oenanthic acid, Heptoic acid, n-Heptylic acid, n-Heptoic acid, Oenanthylic acid, 1-Hexanecarboxylic acid, Hexacid C-7, FEMA No. 3348, Heptanoic acid (natural), NSC 2192, CCRIS 6042, DTXSID2021600, Hepthlic acid, HSDB 5546, UNII-THE3YNP39D, THE3YNP39D, EINECS 203-838-7, BRN 1744723, AI3-02073, Artec ultra conditioning teat dip, HEPTANOIC AICD-, NSC-2192, DTXCID301600, CHEBI:45571, NSC2192, EC 203-838-7, 4-02-00-00958 (Beilstein Handbook Reference), ENANTHIC ACID (USP-RS), ENANTHIC ACID [USP-RS], TESTOSTERONE ENANTATE IMPURITY A (EP IMPURITY), TESTOSTERONE ENANTATE IMPURITY A [EP IMPURITY], Heptansaeure, Oenanthsaeure, Cynergy, Hexacid, enanthoic acid
Molecular formula: C₇H₁₄O₂
Empirical formula: C₇H₁₄O₂
Molecular weight: 130.18 g/mol
Exact mass: 130.09938
CAS number: 111-14-8
PubChem CID: 8094
Canonical SMILES: CCCCCCC(=O)O
Isomeric SMILES: CCCCCCC(=O)O
InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Heptanoic acid appears as a colorless liquid with a pungent odor. Less dense than water and poorly soluble in water. Hence floats on water. Very corrosive. Contact may likely burn skin, eyes, and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Flash point near 93 °C (200 °F).[1]
4 values
From CAMEO Chemicals, the most authoritative source here.
Value As written Source
–shown Heptanoic acid appears as a colorless liquid with a pungent odor. Less dense than water and poorly soluble in water. Hence floats on water. Very corrosive. Contact may likely burn skin, eyes, and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Flash point near 200 °F. [1] CAMEO Chemicals
– Liquid; Liquid; Other Solid [2] EPA Chemical Data Reporting (CDR)
– CLEAR OILY LIQUID. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– CLEAR OILY LIQUID [4] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 231
Melting point: -7.5 °C[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
−9 °C 16 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−7.5 °Cshown -7.5 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Boiling point: 222.2 °C @760 [mmHg][5]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
222 to 245 °C 432 to 473 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
223 °C 223 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
222.2 °Cshown 222.2 °C @760 [mm Hg] [5] PAC Chemical Database, U.S. Department of Energy
Density: 0.918 @25 °C[5]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
– 0.92 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.
– Relative density (water = 1): 0.9 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown 0.918 @25 °C [5] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water, g/100ml at 15 °C: 0.242[3]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 1 to 10 mg/mL at 73 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– SOL IN ACETONE, NITRIC ACID [4] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 231
– In water, 2.82X10+3 mg/L at 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. Version 5. College of Pharmacy, Univ of Ariz - Tucson, AZ. PC Version (1992)
–shown Solubility in water, g/100ml at 15 °C: 0.242 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: 2.42 (estimated)[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 2.42 [4] Hazardous Substances Data Bank (HSDB)cites Sangster J; LOGKOW Databank, Sangster Res Lab, Montreal Quebec, Canada (1994)
–shown 2.42 (estimated) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
pKa: pKa = 4.893 at 25 °C[4]
2 values
Only one source reports it.
Value As written Source
–shown pKa = 4.893 at 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 8-31
– pKa = 4.8 at 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution IUPAC Chemical Data Series No.23 NY, NY: Pergamon Press. p.287 (1979)
Vapor pressure: 1.07 × 10⁻² mmHg at 25 °C[4]
6 values
Sources disagree; from Hazardous Substances Data Bank (HSDB), the most authoritative.
Value As written Source
1 mmHg 1 mmHg at 172 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
100 mmHg 100 mmHg at 320 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
760 mmHg 760 mmHg at 430.7 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
0.0107 mmHgshown 1.07X10-2 mm Hg at 25 °C [4] 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.
0.0098 mmHg Vapor pressure, Pa at 20 °C: 1.3 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
0.0056 mmHg 0.0056 [mm Hg] @25 °C [5] PAC Chemical Database, U.S. Department of Energy
Flash point: 110 °C (open cup) ... 118 °C (closed cup)[4]
3 values
Only one source reports it.
Value As written Source
> 113 °C greater than 235 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
110 °Cshown 110 °C (open cup) ... 118 °C (closed cup) [4] Hazardous Substances Data Bank (HSDB)cites European Chemicals Bureau; IUCLID Dataset, Heptanoic acid (CAS # 111-14-8) p. 5 (2000 CD-ROM edition). Available from, as of January 15, 2008: https://esis.jrc.ec.europa.eu/
> 110 °C >110 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
Autoignition temperature: 255 °C[3]
2 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
380 °C 380 °C [4] Hazardous Substances Data Bank (HSDB)cites European Chemicals Bureau; IUCLID Dataset, Heptanoic acid (CAS # 111-14-8) p. 5 (2000 CD-ROM edition). Available from, as of January 15, 2008: https://esis.jrc.ec.europa.eu/
255 °Cshown 255 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: Reported, but no value passed the checks.
The value and why
4.8 mm²/s at 20 °C (could not be read; source [3])

Value	As written	Source
–shown	Heptanoic acid appears as a colorless liquid with a pungent odor. Less dense than water and poorly soluble in water. Hence floats on water. Very corrosive. Contact may likely burn skin, eyes, and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Flash point near 200 °F.	[1] CAMEO Chemicals
–	Liquid; Liquid; Other Solid	[2] EPA Chemical Data Reporting (CDR)
–	CLEAR OILY LIQUID.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	CLEAR OILY LIQUID	[4] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 231

Value	As written	Source
−9 °C	16 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−7.5 °Cshown	-7.5 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
222 to 245 °C	432 to 473 °F at 760 mmHg (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
223 °C	223 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
222.2 °Cshown	222.2 °C @760 [mm Hg]	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	0.92 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.
–	Relative density (water = 1): 0.9	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	0.918 @25 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	1 to 10 mg/mL at 73 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	SOL IN ACETONE, NITRIC ACID	[4] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 231
–	In water, 2.82X10+3 mg/L at 25 °C	[4] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. Version 5. College of Pharmacy, Univ of Ariz - Tucson, AZ. PC Version (1992)
–shown	Solubility in water, g/100ml at 15 °C: 0.242	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	log Kow = 2.42	[4] Hazardous Substances Data Bank (HSDB)cites Sangster J; LOGKOW Databank, Sangster Res Lab, Montreal Quebec, Canada (1994)
–shown	2.42 (estimated)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–shown	pKa = 4.893 at 25 °C	[4] Hazardous Substances Data Bank (HSDB)cites Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 8-31
–	pKa = 4.8 at 25 °C	[4] Hazardous Substances Data Bank (HSDB)cites Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution IUPAC Chemical Data Series No.23 NY, NY: Pergamon Press. p.287 (1979)

Value	As written	Source
1 mmHg	1 mmHg at 172 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
100 mmHg	100 mmHg at 320 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
760 mmHg	760 mmHg at 430.7 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
0.0107 mmHgshown	1.07X10-2 mm Hg at 25 °C	[4] 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.
0.0098 mmHg	Vapor pressure, Pa at 20 °C: 1.3	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
0.0056 mmHg	0.0056 [mm Hg] @25 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
> 113 °C	greater than 235 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
110 °Cshown	110 °C (open cup) ... 118 °C (closed cup)	[4] Hazardous Substances Data Bank (HSDB)cites European Chemicals Bureau; IUCLID Dataset, Heptanoic acid (CAS # 111-14-8) p. 5 (2000 CD-ROM edition). Available from, as of January 15, 2008: https://esis.jrc.ec.europa.eu/
> 110 °C	>110 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
380 °C	380 °C	[4] Hazardous Substances Data Bank (HSDB)cites European Chemicals Bureau; IUCLID Dataset, Heptanoic acid (CAS # 111-14-8) p. 5 (2000 CD-ROM edition). Available from, as of January 15, 2008: https://esis.jrc.ec.europa.eu/
255 °Cshown	255 °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: 9
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.86
H-bond donors: 1
H-bond acceptors: 1 computed here · PubChem 2
Rotatable bonds: 5
TPSA (Å²): 37.3
Formal charge: 0
XLogP3: 2.5 PubChem
Complexity: 79 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

C64.58%
H10.84%
O24.58%

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: 2.04 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.6 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.46 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 130.19
log P ≤ 5 (Crippen): 2.04
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 1

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 [6].

Corrosive

H314Causes severe skin burns and eye damage

Precautionary statements: P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

View all classifications (2)

[6] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH314
[7] European Chemicals Agency (ECHA) · 2,402 reports · DangerH314, H318, H335

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
Fresh air, rest. Half-upright position. Artificial respiration may be needed. Refer for medical attention.[3]
Remove contaminated clothes. Rinse skin with plenty of water or shower.[3]
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.[3]

Storage

Separated from food and feedstuffs. See Chemical Dangers.[3]
Separated from bases, food and feedstuffs.[4]

Safety data sheets on the supplier’s page: Clinivex, Smolecule, A2B Chem.

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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[6]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
[7]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[8]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[9]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[10]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[11]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[12]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[13]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.