Heptanoic Acid

A carboxylic acid, C7H14O2, 130.187 g/mol. Boiling point 222.2 °C, melting point -7.17 °C, as published.

verified recordOrganic — carboxylic acid9 measured properties

Identifiers

Molecular formula: C₇H₁₄O₂
Molecular weight: 130.187 g/mol
Exact mass: 130.09938 g/mol
IUPAC name: heptanoic acid
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

Open in ReactionLens Use in reaction prediction

Measured properties

Published measurements, each with its source. Two readings of one property are both shown, in the units each used.

Boiling Point: 432 to 473 °F at 760 mmHg (NTP, 1992)measured · CAMEO Chemicals; 222.2 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Melting Point: 16 °F (NTP, 1992)measured · CAMEO Chemicals; -7.17 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Density: 0.92 at 68 °F (USCG, 1999) - Less dense than water; will floatmeasured · CAMEO Chemicals; 0.9181 at 20 °C/4 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Solubility: 1 to 10 mg/mL at 73 °F (NTP, 1992)measured · CAMEO Chemicals; Solubility in water = 0.2419 g/100 mL water at 15 °C; soluble in ethanol, ether, DMF, dimethyl sulfoxide.measured · Hazardous Substances Data Bank (HSDB)
Vapor Pressure: 1 mmHg at 172 °F ; 100 mmHg at 320 °F; 760 mmHg at 430.7 °F (NTP, 1992)measured · CAMEO Chemicals; 0.01 [mmHg]measured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
LogP: log Kow = 2.42measured · Hazardous Substances Data Bank (HSDB); 2.42measured · Human Metabolome Database (HMDB)
Flash Point: greater than 235 °F (NTP, 1992)measured · CAMEO Chemicals; 110 °C (open cup) ... 118 °C (closed cup)measured · Hazardous Substances Data Bank (HSDB)
Viscosity: 3.40 cP at 30 °C; 0.82 cP at 120 °Cmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 806; 4.8 mm²/s at 20 °Cmeasured · reference compound database
Refractive Index: Index of refraction: 1.42162 at 20 °C/D; index of refraction: 1.4289 at 15 °C/Dmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 806; 1.421-1.425measured · reference compound database

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight: 130.18 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 130.099379685 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 2.5calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 37.3 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 79calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 1calculated · reference compound database
H-bond acceptors: 2calculated · reference compound database
logP: 2.0414calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 37.3 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 1calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 1calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 5calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 36.3948 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.8571calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.5781calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon7 atoms · 64.6% by mass
O Oxygen2 atoms · 24.6% by mass
H Hydrogen14 atoms · 10.8% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 9
Total atoms, hydrogen included: 23
Rings: 0
Aromatic rings: 0
Stereocentres: 0
Formal charge: 0

Functional groups

Carboxylic acid
A carbon double-bonded to oxygen and bonded to an –OH group; acidic.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves Heptanoic Acid yet.

Other names for it

The systematic name on this record is heptanoic acid.

The sources also call it 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).

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

(2-tert-Butyloxiran-2-yl)methanol

C7H14O2

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Heptanoic Acid. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

1,1-Dichloroethane

used as a reactant

C₂H₄Cl₂, 98.96 g/mol.

1,1,1,2-Tetrachloroethane

used as a reactant

C₂H₂Cl₄, 167.85 g/mol.

Where these values came from

reference compound database8094
compound record
chemistry engine
structure perception

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.