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2-Methylvaleric acid

A carboxylic acid, C6H12O2, 116.16 g/mol. Boiling point 196-197 °C, density 0.919-0.922, 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
SMILES
CCCC(C)C(=O)O
InChI
InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
OVBFMEVBMNZIBR-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
196-197 °Cmeasured · reference compound database
Solubility
1 ml in 1 ml 95% alcohol (in ethanol)measured · reference compound database
Density
0.919-0.922measured · reference compound database
Vapor Pressure
0.44 [mmHg]measured · reference compound database
LogP
1.8measured · reference compound database
Refractive Index
1.411-1.416measured · reference compound database

Calculated properties

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

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
1
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 2-Methylvaleric acid yet.

Other names for it

No systematic name is recorded.

The sources also call it 2-Methylpentanoic acid, Pentanoic acid, 2-methyl-, 2-Pentanecarboxylic acid, Methylpropylacetic acid, Valeric acid, 2-methyl-, alpha-Methylvaleric acid, FEMA No. 2754, 2-methyl valeric acid, 2-methyl-pentanoic acid, Kyselina 2-methylvalerova, 2-Methyl-n-valeric acid, .alpha.-Methylvaleric acid.

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

  • 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.

Where to next

More molecules under 0–9

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 2-Methylvaleric 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.