(±)-Ethyl 3-Hydroxyhexanoate
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(±)-Ethyl 3-Hydroxyhexanoate
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CAS No:
2305-25-1
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Formula:
C8H16O3
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Chemical Name:
(±)-Ethyl 3-Hydroxyhexanoate
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Synonyms:
Hexanoic acid,3-hydroxy-,ethyl ester;Caproic acid,β-hydroxy-,ethyl ester;Ethyl 3-hydroxyhexanoate;(±)-Ethyl 3-Hydroxyhexanoate;3-Hydroxy-hexanoic acid ethyl ester;123807-92-1
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CAS No:
Description
Colorless clear liquid Ethyl 3-hydroxyhexanoate has a fruity odor.
colourless to pale yellow liquid with fruity odour
Ethyl 3-hydroxyhexanoate is a fatty acid ester that is the ethyl ester of 3-hydroxyhexanoic acid. It derives from a 3-hydroxyhexanoic acid.
Characteristics
46.5
1
colourless to pale yellow liquid with fruity odour
0.974 g/mL at 25 °C(lit.)
95 °C @ Press: 12 Torr
202 °F
n20/D 1.428(lit.)
insoluble in water and oils
0.00608mmHg at 25°C
(±)-Ethyl 3-Hydroxyhexanoate Use and Manufacturing
General procedure: THF (200 mL) was added to an oven-dried 500 mL round-bottomedflask equipped with a condenser 30 cm in length and left open to theatmosphere. The THF was used directly as purchased without any furtherdrying or purification. The solvent was then rapidly stirred usinga magnetic stir bar and brought to reflux (66 °C) on a sand bath. Thecondenser was then temporarily raised and 6.5 g (0.1 mol, 2 equiv) ofZn granules were added to the hot solvent. This was followed by therapid addition of the aldehyde (0.1 mol) and the bromoacetate (as eitherthe methyl or ethyl ester) (0.2 mol, 2 equiv) into the reactionmixture. The condenser was immediately reattached to the roundbottomed flask at which point rapid boiling occurred. The reactionwas allowed to rapidly reflux for 1 min at which point the reactionvessel was removed from heat and allowed to cool to r.t. with stirring. The reaction was observed to be complete by TLC (eluent: hexanes–EtOAc, 80:20) within 20 min for all substrates. Excess THF was removed under vacuum and the resultant brown oil was dissolved inhexanes and quenched with H2O to form a yellow precipitate. Themixture was filtered and the hexane layer was washed with H2O (100mL), aq 1 M HCl (2 × 50 mL), H2O (100 mL) and brine (50 mL), anddried (Na2SO4). Removal of hexanes under vacuum furnished the products 1–8 in yields ranging from 86 to 95percent (Table 1).
GB 2760-96 stipulates the permitted food spices.
Hexanoic acid, 3-hydroxy-, ethyl ester: ACTIVE
Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Flavoring Agents
Computed Properties
Molecular Weight:160.21
XLogP3:1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:160.109944368
Monoisotopic Mass:160.109944368
Topological Polar Surface Area:46.5
Heavy Atom Count:11
Complexity:112
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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