(±)-Ethyl 3-hydroxyhexanoate

C₈H₁₆O₃CAS 2305-25-1160.21 g/mol

Properties

Molecular formula: C₈H₁₆O₃
Molar mass: 160.21 g/mol
Exact mass: 160.1099 Da
Density: 0.967–0.976 g/mL
Boiling point: 95 °C (at 12 Torr)
logP: 1.10Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5

Hazards

Not classified as hazardous under GHS by 1,458 ECHA notifiers. Aggregated from 1,458 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number

2305-25-1

SMILES

CCCC(O)CC(=O)OCC

InChIKey

LYRIITRHDCNUHV-UHFFFAOYSA-N

InChI

InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3

Weigh it out

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

Names and synonyms

4 names

Hexanoic acid, 3-hydroxy-, ethyl ester
Caproic acid, β-hydroxy-, ethyl ester
Ethyl 3-hydroxyhexanoate
3-Hydroxy-hexanoic acid ethyl ester

Work with (±)-Ethyl 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

Diethyl 3-hydroxyglutarate32328-03-376 % similar Methyl 3-hydroxyhexanoate21188-58-967 % similar Ethyl 4-chloro-3-hydroxybutyrate10488-69-465 % similar Ethyl (3S)-4-chloro-3-hydroxybutanoate86728-85-065 % similar Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate90866-33-465 % similar Ethyl (3S)-4-bromo-3-hydroxybutanoate95537-36-365 % similar Ethyl (3R)-4-cyano-3-hydroxybutanoate141942-85-061 % similar Ethyl (3S)-4-cyano-3-hydroxybutanoate312745-91-861 % similar

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

Same formula

2-Butoxyethanol acetate112-07-2 Butyl (2S)-2-hydroxybutanoate132513-51-0 Isoamyl lactate19329-89-6 Ethyl 6-hydroxyhexanoate5299-60-5 tert-Butyl 4-hydroxybutanoate59854-12-5 Hydroxycaprylic acid617-73-2

Elsewhere

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