Skip to the content
Open ReactionLens
Browse the library

Isocaproic acid

A carboxylic acid, C6H12O2, 116.16 g/mol. Boiling point 199.00 to 201.00 °C. @ 760.00 mm Hg, melting point -33 °C, as published.

verified record, Organic — carboxylic acid, 6 measured properties

Identifiers

Molecular formula
C₆H₁₂O₂
Molecular weight
116.16 g/mol
Exact mass
116.08373 g/mol
IUPAC name
4-methylpentanoic acid
SMILES
CC(C)CCC(=O)O
InChI
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
FGKJLKRYENPLQH-UHFFFAOYSA-N
Open in ReactionLensUse 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
199.00 to 201.00 °C. @ 760.00 mm Hgmeasured · Human Metabolome Database (HMDB)
199-201 °Cmeasured · Joint FAO/WHO Expert Committee on Food Additives (JECFA)
Melting Point
-33 °Cmeasured · Human Metabolome Database (HMDB)
Density
0.919-0.926measured · Joint FAO/WHO Expert Committee on Food Additives (JECFA)
Solubility
1 ml in 1 ml 95% alcohol (in ethanol)measured · Joint FAO/WHO Expert Committee on Food Additives (JECFA)
Vapor Pressure
0.44 [mmHg]measured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
Refractive Index
1.412-1.417measured · reference compound database

Calculated properties

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

Molecular weight
116.16 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
116.083729621 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
1.4calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
37.3 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
76calculated · 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
1.5072calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
37.3 Ųcalculated · 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
3calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
31.7078 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.8333calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.6064calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

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

Structure

Heavy atoms, hydrogen excluded
8
Total atoms, hydrogen included
20
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 Isocaproic acid yet.

Other names for it

The systematic name on this record is 4-methylpentanoic acid.

The sources also call it 4-Methylvaleric acid, 4-METHYLPENTANOIC ACID, Isohexanoic acid, Pentanoic acid, 4-methyl-, Isobutylacetic acid, Valeric acid, 4-methyl-, FEMA No. 3463, 4G4U8JA28T, NSC-4126, DTXSID8060951, CHEBI:74903.

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.

1,4-Butanediol monovinyl ether

C6H12O2

(Oxan-4-yl)methanol

C6H12O2

1,3-Cyclohexanediol

C6H12O2

Where these values came from

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.

Where to next

More molecules under I

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C6H12O2 in a calculation, with every element's contribution shown.

Molarity calculator

Grams of Isocaproic acid for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.