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Hexanoic acid, 6-hydroxy-, methyl ester

An ester, C7H14O3, 146.186 g/mol.

verified record, Organic — ester

Identifiers

Molecular formula
C₇H₁₄O₃
Molecular weight
146.186 g/mol
Exact mass
146.094294 g/mol
IUPAC name
methyl 6-hydroxyhexanoate
SMILES
COC(=O)CCCCCO
InChI
InChI=1S/C7H14O3/c1-10-7(9)5-3-2-4-6-8/h8H,2-6H2,1H3
InChIKey
YDJZXHZRXDLCEH-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Calculated properties

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

Molecular weight
146.18 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
146.094294304 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
0.4calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
46.5 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
90calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
1calculated · reference compound database
H-bond acceptors
3calculated · reference compound database
logP
0.7121calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
46.53 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
3calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
5calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
37.5698 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
0.4587calculated · 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
10
Total atoms, hydrogen included
24
Rings
0
Aromatic rings
0
Stereocentres
0
Formal charge
0

Functional groups

  • Ester

    A carbonyl bonded to an oxygen that links to another carbon.

  • Alcohol

    An –OH group on a saturated carbon.

  • Ether

    An oxygen bridging two carbons.

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 Hexanoic acid, 6-hydroxy-, methyl ester yet.

Other names for it

The systematic name on this record is methyl 6-hydroxyhexanoate.

The sources also call it DTXSID40196517, RefChem:146250, DTXCID80119008, Methyl 6-hydroxyhexanoate, 6-HYDROXYHEXANOIC ACID METHYL ESTER, MFCD00083576, 6-hydroxy-hexanoic acid methyl ester, 6-hydroxycaproic acid methyl ester, AKOS006274124, FS-6586, SY201227.

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.

(5,5-Dimethyl-1,3-dioxan-2-yl)methanol

C7H14O3

(2,2-Dimethyl-1,3-dioxan-5-yl)methanol

C7H14O3

(5,5-Dimethyl-1,4-dioxan-2-yl)methanol

C7H14O3

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 H

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

Molar mass calculator

Work with C7H14O3 in a calculation, with every element's contribution shown.

Molarity calculator

Grams of Hexanoic acid, 6-hydroxy-, methyl ester 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.