chempirical

Methyl 3-hydroxyhexanoate

C7H14O3CAS 21188-58-9146.19 g/mol

Open in Covalent MOL file
OHOO
AlcoholEster

Properties

Molecular formula
C7H14O3
Molar mass
146.19 g/mol
Exact mass
146.0943 Da
Density
0.994–1.01 g/mL
Boiling point
98 °C (at 15 Torr)
logP
0.71Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Hazards

Danger
Corrosive (GHS05)

Aggregated from 154 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P354+P338, P317

Identifiers

CAS number
21188-58-9
SMILES
CCCC(O)CC(=O)OC
InChIKey
ACCRBMDJCPPJDX-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

3 names
  • Hexanoic acid, 3-hydroxy-, methyl ester
  • Methyl 3-hydroxycaproate
  • 3-Hydroxyhexanoic acid methyl ester

Work with Methyl 3-hydroxyhexanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 3-hydroxydecanoate62675-82-576 % similar 1,5-Dimethyl 3-hydroxypentanedioate7250-55-771 % similar (±)-Ethyl 3-hydroxyhexanoate2305-25-167 % similar (R)-4-Chloro-3-hydroxybutyric acid methyl ester88496-70-261 % similar Methyl 12-hydroxystearate141-23-155 % similar Methyl 3,3-dimethoxypropionate7424-91-152 % similar Methyl (-)-3-hydroxybutyrate3976-69-052 % similar Methyl (+)-3-hydroxybutanoate53562-86-052 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Glycidaldehyde diethyl acetal13269-77-7 n-Butyl lactate138-22-7 (3,3-Dimethoxycyclobutyl)methanol175021-11-1 3-(tert-Butoxy)propionic acid21150-73-2 2-(Oxan-2-yloxy)ethan-1-ol2162-31-4 Tetrahydrofurfuryl polyethylene glycol31692-85-0 (4S)-(+)-4-(2-Hydroxyethyl)-2,2-dimethyl-1,3-dioxolane32233-43-5 Butyl (2S)-2-hydroxypropanoate34451-19-9

Elsewhere

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