Molecular formula
C10H20O2

SMILES
CCCC(=O)OCCCC(C)C

Fragrance
Fruity	97.55%
Apple	74.05%
Sweet	56.69%
Pineapple	55.75%
Banana	55.2%
Green	48.05%
Herbal	46.71%
Winey	44.04%
Pear	40.58%
Ripe	40.14%

 

Flavor
Fruity	85.9%
Green	68.23%
Sweet	65.79%
Apple	64.18%
Pineapple	63.4%
Banana	56.26%
Tropical	51.28%
Fruit	47.38%
Pear	43.71%
Ripe	39.39%

 

Odor impact est.
High

XLogP3-AA
3.0

pKa est.
8.6 (weak base)

Molecular weight
172.26 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Moderately fast

Boiling point est.
197°C

Flash point

• 75.03 ˚C est.

• 4-Methylpentyl butyrate #
• SCHEMBL129472
• Butanoic acid, 4-methylpentyl ester

Butanoic acid, 4-methylpentyl ester (isohexyl butyrate) is primarily used as a fragrance ingredient and aroma component in perfumery and flavor applications, imparting fruity notes. It is also used in cosmetics and personal care as a fragrance ingredient, and appears in household products and cleaning formulations as a fragrance additive. In industrial manufacturing, it may serve as an intermediate for the synthesis of aroma chemicals or as a fragrance component in coatings and inks and related solvent systems, subject to regulatory and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	5521.98
methanol	6655.23
isopropanol	4527.27
water	0.82
ethyl acetate	3083.03
n-propanol	3987.54
acetone	5331.51
n-butanol	3790.53
acetonitrile	2802.01
DMF	3827.28
toluene	1262.35
isobutanol	3296.48
1,4-dioxane	3886.99
methyl acetate	2136.13
THF	5188.98
2-butanone	3203.91
n-pentanol	2643.07
sec-butanol	3748.71
n-hexane	1469.71
ethylene glycol	553.73
NMP	2843.27
cyclohexane	1274.21
DMSO	3679.09
n-butyl acetate	3393.2
n-octanol	1079.63
chloroform	6673.01
n-propyl acetate	2021.35
acetic acid	3965.76
dichloromethane	4738.34
cyclohexanone	4884.97
propylene glycol	992.94
isopropyl acetate	2057.87
DMAc	2402.71
2-ethoxyethanol	2103.37
isopentanol	3578.08
n-heptane	352.34
ethyl formate	1707.46
1,2-dichloroethane	3586.4
n-hexanol	3069.83
2-methoxyethanol	3404.5
isobutyl acetate	1326.38
tetrachloromethane	1254.59
n-pentyl acetate	1502.67
transcutol	6585.51
n-heptanol	1009.18
ethylbenzene	804.95
MIBK	1783.34
2-propoxyethanol	3227.83
tert-butanol	5270.07
MTBE	4292.91
2-butoxyethanol	1510.91
propionic acid	2476.16
o-xylene	786.51
formic acid	977.13
diethyl ether	3690.95
m-xylene	861.15
p-xylene	1101.35
chlorobenzene	1985.0
dimethyl carbonate	463.33
n-octane	131.81
formamide	1076.16
cyclopentanone	3801.41
2-pentanone	3018.11
anisole	1316.11
cyclopentyl methyl ether	2809.81
gamma-butyrolactone	3600.01
1-methoxy-2-propanol	2618.83
pyridine	3230.12
3-pentanone	1742.68
furfural	2764.45
n-dodecane	84.09
diethylene glycol	1644.7
diisopropyl ether	1119.28
tert-amyl alcohol	4135.57
acetylacetone	2307.35
n-hexadecane	98.6
acetophenone	1176.93
methyl propionate	1632.31
isopentyl acetate	2808.71
trichloroethylene	6245.1
n-nonanol	885.6
cyclohexanol	3444.63
benzyl alcohol	1152.79
2-ethylhexanol	1608.94
isooctanol	832.3
dipropyl ether	1656.74
1,2-dichlorobenzene	1634.72
ethyl lactate	654.13
propylene carbonate	2029.0
n-methylformamide	1886.52
2-pentanol	2804.5
n-pentane	747.43
1-propoxy-2-propanol	2534.83
1-methoxy-2-propyl acetate	1909.72
2-(2-methoxypropoxy) propanol	1274.14
mesitylene	613.08
ε-caprolactone	3584.73
p-cymene	496.54
epichlorohydrin	3787.49
1,1,1-trichloroethane	4051.74
2-aminoethanol	1475.68
morpholine-4-carbaldehyde	2802.63
sulfolane	3657.83
2,2,4-trimethylpentane	306.22
2-methyltetrahydrofuran	4497.99
n-hexyl acetate	2080.77
isooctane	233.08
2-(2-butoxyethoxy)ethanol	1945.97
sec-butyl acetate	1522.47
tert-butyl acetate	2104.46
decalin	450.66
glycerin	1037.57
diglyme	3003.54
acrylic acid	1837.84
isopropyl myristate	644.28
n-butyric acid	4332.7
acetyl acetate	1560.04
di(2-ethylhexyl) phthalate	585.6
ethyl propionate	1459.12
nitromethane	3913.72
1,2-diethoxyethane	2501.77
benzonitrile	1845.22
trioctyl phosphate	432.66
1-bromopropane	2897.68
gamma-valerolactone	4209.56
n-decanol	598.3
triethyl phosphate	515.04
4-methyl-2-pentanol	1405.64
propionitrile	2402.01
vinylene carbonate	1794.08
1,1,2-trichlorotrifluoroethane	2922.44
DMS	1071.29
cumene	547.03
2-octanol	789.66
2-hexanone	2426.81
octyl acetate	820.1
limonene	903.3
1,2-dimethoxyethane	3805.24
ethyl orthosilicate	582.71
tributyl phosphate	620.36
diacetone alcohol	2048.66
N,N-dimethylaniline	827.76
acrylonitrile	2310.58
aniline	1599.63
1,3-propanediol	2206.02
bromobenzene	2100.1
dibromomethane	3837.46
1,1,2,2-tetrachloroethane	5697.89
2-methyl-cyclohexyl acetate	1183.13
tetrabutyl urea	707.87
diisobutyl methanol	823.78
2-phenylethanol	1323.17
styrene	1044.54
dioctyl adipate	849.66
dimethyl sulfate	717.25
ethyl butyrate	1511.26
methyl lactate	738.58
butyl lactate	1108.13
diethyl carbonate	857.08
propanediol butyl ether	1529.57
triethyl orthoformate	970.4
p-tert-butyltoluene	482.52
methyl 4-tert-butylbenzoate	928.2
morpholine	5157.54
tert-butylamine	3409.12
n-dodecanol	424.87
dimethoxymethane	1735.35
ethylene carbonate	1615.76
cyrene	889.86
2-ethoxyethyl acetate	1567.13
2-ethylhexyl acetate	2070.2
1,2,4-trichlorobenzene	1800.93
4-methylpyridine	3390.18
dibutyl ether	1687.06
2,6-dimethyl-4-heptanol	823.78
DEF	2732.74
dimethyl isosorbide	1719.46
tetrachloroethylene	3699.16
eugenol	996.31
triacetin	1296.12
span 80	1343.19
1,4-butanediol	922.79
1,1-dichloroethane	4379.95
2-methyl-1-pentanol	2383.78
methyl formate	1248.07
2-methyl-1-butanol	3074.11
n-decane	172.64
butyronitrile	3405.91
3,7-dimethyl-1-octanol	1219.77
1-chlorooctane	756.81
1-chlorotetradecane	248.89
n-nonane	187.57
undecane	114.25
tert-butylcyclohexane	408.95
cyclooctane	299.81
cyclopentanol	2959.13
tetrahydropyran	5522.25
tert-amyl methyl ether	2623.36
2,5,8-trioxanonane	1797.92
1-hexene	3166.19
2-isopropoxyethanol	1669.83
2,2,2-trifluoroethanol	930.47
methyl butyrate	2330.73

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