Molecular formula
C12H22O3

SMILES
CCCCC(CCC)OC(=O)CC(=O)C

Fragrance
Fruity	85.05%
Floral	54.49%
Herbal	50.43%
Winey	47.39%
Green	46.25%
Oily	40.98%
Sweet	40.06%
Caramellic	33.87%
Jasmin	33.56%
Waxy	32.94%

 

Flavor
Fruity	70.66%
Green	44.51%
Tropical	40.91%
Herbal	39.0%
Pineapple	32.89%
Cheese	31.42%
Oily	30.26%
Berry	27.61%
Woody	27.6%
Fruit	27.06%

 

Odor impact est.
Medium

XLogP3-AA
3.1

pKa est.
8.06 (weak base)

Molecular weight
214.3 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Slow

Boiling point est.
254°C

Flash point

• 108.6 ˚C est.

• SCHEMBL3376679

Octan-4-yl 3-oxobutanoate — CAS number: is a beta-keto ester widely used as an organic-synthesis intermediate and building block for subsequent transformations; in practice, it is commonly evaluated as a precursor in pharmaceutical and agrochemical synthesis, enabling access to more complex beta-keto ester derivatives. It may also function as a specialty solvent or processing aid in coatings and inks, and serve as a starting material for polymer and plastic formulation. Additionally, in fragrance and flavor chemistry, it may be explored as a fragrance-ingredient precursor or as a scaffold for aroma compound synthesis.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	3001.48
methanol	3640.36
isopropanol	2734.57
water	1.41
ethyl acetate	1480.34
n-propanol	2251.45
acetone	3767.46
n-butanol	2147.64
acetonitrile	1502.96
DMF	3776.94
toluene	712.56
isobutanol	1976.86
1,4-dioxane	2558.37
methyl acetate	1311.12
THF	4645.22
2-butanone	1986.27
n-pentanol	1408.22
sec-butanol	2139.17
n-hexane	336.63
ethylene glycol	528.56
NMP	3476.47
cyclohexane	544.97
DMSO	3830.3
n-butyl acetate	1060.69
n-octanol	492.77
chloroform	4531.61
n-propyl acetate	879.68
acetic acid	2909.92
dichloromethane	3217.63
cyclohexanone	4001.58
propylene glycol	1063.25
isopropyl acetate	1098.39
DMAc	2778.12
2-ethoxyethanol	1215.25
isopentanol	1859.03
n-heptane	90.86
ethyl formate	1046.86
1,2-dichloroethane	2221.83
n-hexanol	1308.1
2-methoxyethanol	2406.45
isobutyl acetate	627.67
tetrachloromethane	551.61
n-pentyl acetate	632.02
transcutol	3191.03
n-heptanol	400.89
ethylbenzene	416.63
MIBK	1135.58
2-propoxyethanol	1602.76
tert-butanol	2920.95
MTBE	1717.91
2-butoxyethanol	688.73
propionic acid	1802.06
o-xylene	446.26
formic acid	767.5
diethyl ether	1481.13
m-xylene	525.41
p-xylene	595.78
chlorobenzene	1209.06
dimethyl carbonate	439.95
n-octane	37.71
formamide	827.85
cyclopentanone	3376.84
2-pentanone	1814.98
anisole	720.41
cyclopentyl methyl ether	1955.19
gamma-butyrolactone	3359.62
1-methoxy-2-propanol	1921.8
pyridine	2006.77
3-pentanone	1198.3
furfural	2238.24
n-dodecane	30.7
diethylene glycol	1055.9
diisopropyl ether	440.53
tert-amyl alcohol	2162.01
acetylacetone	1750.55
n-hexadecane	36.56
acetophenone	741.76
methyl propionate	1132.13
isopentyl acetate	996.79
trichloroethylene	3922.4
n-nonanol	396.43
cyclohexanol	2523.1
benzyl alcohol	794.97
2-ethylhexanol	626.25
isooctanol	333.19
dipropyl ether	556.61
1,2-dichlorobenzene	969.11
ethyl lactate	428.58
propylene carbonate	1730.23
n-methylformamide	1573.4
2-pentanol	1462.05
n-pentane	231.85
1-propoxy-2-propanol	1140.24
1-methoxy-2-propyl acetate	920.0
2-(2-methoxypropoxy) propanol	761.61
mesitylene	342.33
ε-caprolactone	2610.65
p-cymene	213.61
epichlorohydrin	3099.08
1,1,1-trichloroethane	2406.93
2-aminoethanol	1154.71
morpholine-4-carbaldehyde	2306.65
sulfolane	3909.66
2,2,4-trimethylpentane	109.64
2-methyltetrahydrofuran	3114.49
n-hexyl acetate	1063.62
isooctane	79.82
2-(2-butoxyethoxy)ethanol	1053.1
sec-butyl acetate	642.78
tert-butyl acetate	1187.35
decalin	194.53
glycerin	1030.41
diglyme	1690.36
acrylic acid	1334.96
isopropyl myristate	341.78
n-butyric acid	2696.9
acetyl acetate	946.48
di(2-ethylhexyl) phthalate	362.61
ethyl propionate	722.88
nitromethane	3051.59
1,2-diethoxyethane	892.21
benzonitrile	1037.47
trioctyl phosphate	256.61
1-bromopropane	1488.69
gamma-valerolactone	3488.41
n-decanol	269.69
triethyl phosphate	293.92
4-methyl-2-pentanol	680.56
propionitrile	1233.7
vinylene carbonate	1406.39
1,1,2-trichlorotrifluoroethane	2254.35
DMS	697.98
cumene	279.23
2-octanol	321.48
2-hexanone	1200.31
octyl acetate	457.45
limonene	422.37
1,2-dimethoxyethane	2129.19
ethyl orthosilicate	293.05
tributyl phosphate	354.62
diacetone alcohol	1427.62
N,N-dimethylaniline	532.52
acrylonitrile	1295.63
aniline	1087.28
1,3-propanediol	1543.81
bromobenzene	1253.79
dibromomethane	2390.48
1,1,2,2-tetrachloroethane	3708.53
2-methyl-cyclohexyl acetate	588.59
tetrabutyl urea	465.34
diisobutyl methanol	317.7
2-phenylethanol	712.43
styrene	519.76
dioctyl adipate	538.78
dimethyl sulfate	815.84
ethyl butyrate	592.24
methyl lactate	661.72
butyl lactate	603.66
diethyl carbonate	384.36
propanediol butyl ether	912.1
triethyl orthoformate	411.34
p-tert-butyltoluene	211.21
methyl 4-tert-butylbenzoate	621.84
morpholine	3455.29
tert-butylamine	1704.9
n-dodecanol	199.65
dimethoxymethane	1430.7
ethylene carbonate	1303.57
cyrene	734.57
2-ethoxyethyl acetate	760.55
2-ethylhexyl acetate	721.1
1,2,4-trichlorobenzene	1187.59
4-methylpyridine	2149.39
dibutyl ether	602.6
2,6-dimethyl-4-heptanol	317.7
DEF	1904.53
dimethyl isosorbide	1188.25
tetrachloroethylene	2181.0
eugenol	602.98
triacetin	863.85
span 80	800.32
1,4-butanediol	633.27
1,1-dichloroethane	2649.75
2-methyl-1-pentanol	1190.06
methyl formate	1091.65
2-methyl-1-butanol	1710.34
n-decane	57.71
butyronitrile	1629.0
3,7-dimethyl-1-octanol	513.97
1-chlorooctane	331.13
1-chlorotetradecane	114.48
n-nonane	59.9
undecane	40.01
tert-butylcyclohexane	167.94
cyclooctane	110.36
cyclopentanol	2510.28
tetrahydropyran	3540.92
tert-amyl methyl ether	1173.63
2,5,8-trioxanonane	1115.65
1-hexene	989.74
2-isopropoxyethanol	846.95
2,2,2-trifluoroethanol	755.3
methyl butyrate	1143.49

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