Molecular formula
C6H9O3-

SMILES
CCCC(=O)CC(=O)[O-]

Fragrance
Fruity	61.81%
Caramellic	48.39%
Fatty	44.66%
Buttery	41.76%
Cheesy	41.67%
Sweet	39.3%
Sour	36.78%
Creamy	34.36%
Dairy	29.5%
Nutty	26.49%

 

Flavor
Fruity	43.63%
Cheese	41.06%
Caramel	33.97%
Sour	33.7%
Sweet	33.69%
Acidic	31.15%
Butter	29.31%
Buttery	25.5%
Sweat	25.07%
Sharp	23.9%

 

Odor impact est.
Medium

XLogP3-AA
1.1

pKa est.
4.61 (weak acid)

Molecular weight
129.13 g/mol

Flash point

• 70.51 ˚C est.

• 3-Oxohexanoate
• 3-ketohexanoate
• CHEBI:37030
• METHYLPROPIONYLACETATE
• BDCLDNALSPBWPQ-UHFFFAOYSA-M
• DB-004039
• Q27117014

3-Oxohexanoate is primarily an intermediate in organic synthesis, particularly as a building block for beta-keto esters and related derivatives. In practical terms, it is used as a starting material for pharmaceutical intermediates, for agrochemical intermediate synthesis, and as a building block for specialty polymers and coatings, as well as in dye and pigment chemistry as a precursor to functionalized keto-ester compounds. Its use depends on formulation needs and local regulatory and safety constraints.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	323.39
methanol	490.32
isopropanol	188.56
water	19.17
ethyl acetate	254.44
n-propanol	168.11
acetone	541.01
n-butanol	162.87
acetonitrile	239.72
DMF	1312.35
toluene	29.05
isobutanol	109.03
1,4-dioxane	426.03
methyl acetate	275.51
THF	908.21
2-butanone	216.58
n-pentanol	88.63
sec-butanol	117.92
n-hexane	5.19
ethylene glycol	218.53
NMP	1346.42
cyclohexane	6.44
DMSO	1119.21
n-butyl acetate	102.42
n-octanol	62.86
chloroform	139.74
n-propyl acetate	104.94
acetic acid	740.87
dichloromethane	191.22
cyclohexanone	341.88
propylene glycol	225.56
isopropyl acetate	142.92
DMAc	789.81
2-ethoxyethanol	245.62
isopentanol	127.64
n-heptane	4.5
ethyl formate	221.34
1,2-dichloroethane	160.18
n-hexanol	102.84
2-methoxyethanol	704.02
isobutyl acetate	58.36
tetrachloromethane	15.87
n-pentyl acetate	74.61
transcutol	849.12
n-heptanol	41.67
ethylbenzene	22.17
MIBK	132.63
2-propoxyethanol	282.85
tert-butanol	223.38
MTBE	89.8
2-butoxyethanol	129.26
propionic acid	298.44
o-xylene	33.78
formic acid	412.2
diethyl ether	105.23
m-xylene	35.85
p-xylene	25.97
chlorobenzene	71.53
dimethyl carbonate	200.59
n-octane	2.25
formamide	515.88
cyclopentanone	609.29
2-pentanone	232.89
anisole	105.07
cyclopentyl methyl ether	239.21
gamma-butyrolactone	896.25
1-methoxy-2-propanol	491.27
pyridine	184.39
3-pentanone	125.63
furfural	678.26
n-dodecane	3.42
diethylene glycol	361.68
diisopropyl ether	32.24
tert-amyl alcohol	139.75
acetylacetone	409.66
n-hexadecane	3.87
acetophenone	126.01
methyl propionate	255.5
isopentyl acetate	93.51
trichloroethylene	296.21
n-nonanol	55.74
cyclohexanol	152.47
benzyl alcohol	97.38
2-ethylhexanol	49.68
isooctanol	33.65
dipropyl ether	52.5
1,2-dichlorobenzene	90.21
ethyl lactate	103.3
propylene carbonate	432.66
n-methylformamide	572.88
2-pentanol	96.61
n-pentane	5.33
1-propoxy-2-propanol	176.0
1-methoxy-2-propyl acetate	194.68
2-(2-methoxypropoxy) propanol	204.5
mesitylene	25.75
ε-caprolactone	357.25
p-cymene	23.65
epichlorohydrin	660.19
1,1,1-trichloroethane	108.51
2-aminoethanol	269.62
morpholine-4-carbaldehyde	924.19
sulfolane	1062.33
2,2,4-trimethylpentane	4.75
2-methyltetrahydrofuran	388.69
n-hexyl acetate	143.87
isooctane	4.35
2-(2-butoxyethoxy)ethanol	284.17
sec-butyl acetate	65.83
tert-butyl acetate	173.7
decalin	7.67
glycerin	356.92
diglyme	413.19
acrylic acid	333.51
isopropyl myristate	56.43
n-butyric acid	313.96
acetyl acetate	211.71
di(2-ethylhexyl) phthalate	74.63
ethyl propionate	122.13
nitromethane	1138.77
1,2-diethoxyethane	139.85
benzonitrile	124.74
trioctyl phosphate	51.88
1-bromopropane	53.2
gamma-valerolactone	872.42
n-decanol	42.92
triethyl phosphate	57.27
4-methyl-2-pentanol	61.43
propionitrile	130.35
vinylene carbonate	351.15
1,1,2-trichlorotrifluoroethane	410.7
DMS	192.28
cumene	20.06
2-octanol	31.77
2-hexanone	100.79
octyl acetate	78.27
limonene	36.69
1,2-dimethoxyethane	359.62
ethyl orthosilicate	48.66
tributyl phosphate	70.69
diacetone alcohol	292.04
N,N-dimethylaniline	78.1
acrylonitrile	218.51
aniline	90.05
1,3-propanediol	339.54
bromobenzene	54.18
dibromomethane	89.52
1,1,2,2-tetrachloroethane	204.12
2-methyl-cyclohexyl acetate	80.43
tetrabutyl urea	101.22
diisobutyl methanol	36.48
2-phenylethanol	99.59
styrene	25.94
dioctyl adipate	108.45
dimethyl sulfate	374.02
ethyl butyrate	81.58
methyl lactate	243.81
butyl lactate	93.18
diethyl carbonate	69.76
propanediol butyl ether	197.99
triethyl orthoformate	64.32
p-tert-butyltoluene	24.09
methyl 4-tert-butylbenzoate	142.75
morpholine	525.85
tert-butylamine	93.33
n-dodecanol	33.79
dimethoxymethane	512.03
ethylene carbonate	282.11
cyrene	223.68
2-ethoxyethyl acetate	149.65
2-ethylhexyl acetate	65.24
1,2,4-trichlorobenzene	116.14
4-methylpyridine	203.4
dibutyl ether	57.9
2,6-dimethyl-4-heptanol	36.48
DEF	330.86
dimethyl isosorbide	366.8
tetrachloroethylene	112.51
eugenol	141.22
triacetin	204.31
span 80	179.37
1,4-butanediol	104.83
1,1-dichloroethane	117.43
2-methyl-1-pentanol	73.58
methyl formate	476.43
2-methyl-1-butanol	106.28
n-decane	4.8
butyronitrile	137.47
3,7-dimethyl-1-octanol	62.59
1-chlorooctane	25.44
1-chlorotetradecane	13.12
n-nonane	4.02
undecane	4.0
tert-butylcyclohexane	7.46
cyclooctane	2.72
cyclopentanol	235.02
tetrahydropyran	228.65
tert-amyl methyl ether	84.33
2,5,8-trioxanonane	338.24
1-hexene	21.64
2-isopropoxyethanol	136.94
2,2,2-trifluoroethanol	263.54
methyl butyrate	161.36

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