Molecular formula
C9H16O4

SMILES
CCCC(=O)C(C)(C(=O)OCC)O

Fragrance
Fruity	78.56%
Sweet	69.64%
Caramellic	68.1%
Buttery	64.7%
Creamy	49.7%
Milky	36.6%
Nutty	35.46%
Winey	35.11%
Fatty	32.48%
Dairy	28.46%

 

Flavor
Fruity	70.56%
Creamy	42.71%
Buttery	34.08%
Mild	30.07%
Bitter	29.04%
Fatty	28.91%
Grape	28.71%
Sweet	27.87%
Berry	27.65%
Waxy	26.63%

 

Odor impact est.
High

XLogP3-AA
0.8

pKa est.
8.1 (weak base)

Molecular weight
188.22 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Moderately slow

Boiling point est.
226°C

Flash point

• 93.98 ˚C est.

• SCHEMBL20268624

Ethyl 2-hydroxy-2-methyl-3-oxohexanoate is primarily used as an organic synthesis intermediate, providing a beta-keto ester scaffold that supports carbon–carbon bond formation in the preparation of pharmaceutical and agrochemical compounds. It is commonly evaluated for enantioselective transformations and ring-forming reactions, enabling routes to more complex building blocks or precursors of active pharmaceutical ingredients (APIs). The compound can serve as a starting material for preparing derivative esters and related functional compounds, including crosslinkable or polymerizable esters relevant to specialty polymers and coatings. In research and process-development settings, it may act as a versatile reagent or intermediate in multistep syntheses, and its use is typically subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	2225.33
methanol	3207.91
isopropanol	2070.48
water	7.32
ethyl acetate	1171.58
n-propanol	1881.88
acetone	2159.52
n-butanol	1642.8
acetonitrile	1301.12
DMF	2889.03
toluene	549.78
isobutanol	1512.62
1,4-dioxane	2811.22
methyl acetate	1249.42
THF	2529.23
2-butanone	1407.49
n-pentanol	1135.98
sec-butanol	2055.23
n-hexane	76.66
ethylene glycol	578.42
NMP	1718.94
cyclohexane	218.4
DMSO	2201.74
n-butyl acetate	688.65
n-octanol	420.48
chloroform	2315.98
n-propyl acetate	643.6
acetic acid	2128.98
dichloromethane	2021.44
cyclohexanone	1867.92
propylene glycol	692.67
isopropyl acetate	734.48
DMAc	1829.85
2-ethoxyethanol	1458.99
isopentanol	1320.99
n-heptane	40.01
ethyl formate	1030.46
1,2-dichloroethane	1493.65
n-hexanol	858.03
2-methoxyethanol	2429.64
isobutyl acetate	381.51
tetrachloromethane	377.31
n-pentyl acetate	484.19
transcutol	1493.24
n-heptanol	414.87
ethylbenzene	317.96
MIBK	659.11
2-propoxyethanol	1201.41
tert-butanol	2554.78
MTBE	1478.6
2-butoxyethanol	681.54
propionic acid	1159.56
o-xylene	406.67
formic acid	1022.57
diethyl ether	1222.09
m-xylene	348.63
p-xylene	410.58
chlorobenzene	701.55
dimethyl carbonate	422.7
n-octane	33.18
formamide	1269.37
cyclopentanone	1799.47
2-pentanone	1132.54
anisole	617.13
cyclopentyl methyl ether	992.38
gamma-butyrolactone	2185.15
1-methoxy-2-propanol	1508.07
pyridine	1488.45
3-pentanone	783.25
furfural	1688.1
n-dodecane	32.94
diethylene glycol	1055.92
diisopropyl ether	304.42
tert-amyl alcohol	2234.6
acetylacetone	1222.07
n-hexadecane	37.84
acetophenone	650.51
methyl propionate	878.09
isopentyl acetate	609.51
trichloroethylene	2599.08
n-nonanol	336.43
cyclohexanol	1645.71
benzyl alcohol	726.21
2-ethylhexanol	385.4
isooctanol	317.11
dipropyl ether	288.59
1,2-dichlorobenzene	611.17
ethyl lactate	337.28
propylene carbonate	1112.43
n-methylformamide	1574.58
2-pentanol	1176.05
n-pentane	104.53
1-propoxy-2-propanol	657.01
1-methoxy-2-propyl acetate	575.1
2-(2-methoxypropoxy) propanol	423.35
mesitylene	239.87
ε-caprolactone	1474.72
p-cymene	176.52
epichlorohydrin	2258.94
1,1,1-trichloroethane	1328.04
2-aminoethanol	1036.67
morpholine-4-carbaldehyde	1667.82
sulfolane	2078.38
2,2,4-trimethylpentane	83.25
2-methyltetrahydrofuran	1762.24
n-hexyl acetate	654.48
isooctane	53.56
2-(2-butoxyethoxy)ethanol	641.61
sec-butyl acetate	422.18
tert-butyl acetate	782.49
decalin	102.08
glycerin	865.54
diglyme	1221.7
acrylic acid	956.52
isopropyl myristate	209.29
n-butyric acid	1539.49
acetyl acetate	715.83
di(2-ethylhexyl) phthalate	216.77
ethyl propionate	532.05
nitromethane	2695.59
1,2-diethoxyethane	595.0
benzonitrile	812.48
trioctyl phosphate	175.32
1-bromopropane	837.18
gamma-valerolactone	2181.17
n-decanol	229.16
triethyl phosphate	196.31
4-methyl-2-pentanol	501.24
propionitrile	1092.61
vinylene carbonate	1020.68
1,1,2-trichlorotrifluoroethane	1418.16
DMS	447.72
cumene	220.11
2-octanol	338.62
2-hexanone	677.66
octyl acetate	289.56
limonene	276.64
1,2-dimethoxyethane	1892.5
ethyl orthosilicate	184.43
tributyl phosphate	192.12
diacetone alcohol	928.65
N,N-dimethylaniline	419.4
acrylonitrile	1211.7
aniline	747.56
1,3-propanediol	1466.9
bromobenzene	676.59
dibromomethane	1300.74
1,1,2,2-tetrachloroethane	2168.51
2-methyl-cyclohexyl acetate	343.13
tetrabutyl urea	255.82
diisobutyl methanol	223.84
2-phenylethanol	544.59
styrene	388.1
dioctyl adipate	271.97
dimethyl sulfate	648.86
ethyl butyrate	399.62
methyl lactate	502.57
butyl lactate	363.28
diethyl carbonate	278.64
propanediol butyl ether	597.88
triethyl orthoformate	272.8
p-tert-butyltoluene	176.62
methyl 4-tert-butylbenzoate	456.47
morpholine	2817.97
tert-butylamine	1286.44
n-dodecanol	165.08
dimethoxymethane	1391.16
ethylene carbonate	933.6
cyrene	524.33
2-ethoxyethyl acetate	538.04
2-ethylhexyl acetate	437.41
1,2,4-trichlorobenzene	721.94
4-methylpyridine	1361.5
dibutyl ether	305.2
2,6-dimethyl-4-heptanol	223.84
DEF	1291.93
dimethyl isosorbide	698.69
tetrachloroethylene	1485.83
eugenol	451.12
triacetin	430.14
span 80	396.78
1,4-butanediol	749.75
1,1-dichloroethane	1482.66
2-methyl-1-pentanol	956.22
methyl formate	1376.65
2-methyl-1-butanol	1369.34
n-decane	55.5
butyronitrile	1151.19
3,7-dimethyl-1-octanol	333.98
1-chlorooctane	235.58
1-chlorotetradecane	89.99
n-nonane	53.22
undecane	41.54
tert-butylcyclohexane	86.73
cyclooctane	58.13
cyclopentanol	1546.73
tetrahydropyran	2351.75
tert-amyl methyl ether	963.16
2,5,8-trioxanonane	712.8
1-hexene	341.88
2-isopropoxyethanol	864.3
2,2,2-trifluoroethanol	614.74
methyl butyrate	829.39

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