Molecular formula
C11H18O2

SMILES
CCCCCC(=O)OC=CC(=C)C

Fragrance
Fruity	92.91%
Green	86.28%
Tropical	61.95%
Pineapple	52.23%
Apple	52.07%
Waxy	30.02%
Pear	29.0%
Metallic	28.95%
Fresh	27.69%
Berry	27.62%

 

Flavor
Fruity	50.26%
Herbal	28.8%
Spicy	25.07%
Tropical	23.46%
Sweet	22.13%
Berry	22.01%
Woody	21.53%
Oily	21.0%
Broccoli	20.14%
Mushroom	20.12%

 

Odor impact est.
Medium

XLogP3-AA
3.8

pKa est.
7.58 (neutral)

Molecular weight
182.26 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Moderately slow

Boiling point est.
229°C

Flash point

• 90.11 ˚C est.

3-Methylbuta-1,3-dienyl hexanoate is predominantly used as an aroma chemical in perfumery and flavor applications, contributing distinctive fruity/green notes and, in some formulations, acting as a fixative to extend fragrance longevity. In cosmetics and personal care, it serves as a fragrance component within scented products such as creams, lotions, and washes. It may also be used in food processing and flavor applications as an aroma ingredient, subject to regulatory approval and formulation constraints. In household products, it is used as a fragrance additive in cleaners, detergents, and air fresheners to impart a lasting scent. Additionally, as an ester of a conjugated diene-bearing alcohol, it functions as a chemical intermediate in fragrance chemistry and related organic synthesis, enabling the production of more complex aroma compounds for industrial manufacturing.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	2528.44
methanol	2652.81
isopropanol	1496.3
water	0.23
ethyl acetate	1749.14
n-propanol	1464.61
acetone	2703.64
n-butanol	1404.73
acetonitrile	1287.29
DMF	2737.95
toluene	514.8
isobutanol	1027.95
1,4-dioxane	2074.18
methyl acetate	1175.1
THF	3839.33
2-butanone	1774.83
n-pentanol	891.59
sec-butanol	1222.46
n-hexane	144.84
ethylene glycol	185.9
NMP	2149.14
cyclohexane	228.09
DMSO	2337.52
n-butyl acetate	1339.04
n-octanol	341.18
chloroform	2376.23
n-propyl acetate	860.61
acetic acid	1745.12
dichloromethane	2266.8
cyclohexanone	2430.09
propylene glycol	417.0
isopropyl acetate	994.61
DMAc	1756.8
2-ethoxyethanol	915.97
isopentanol	1191.45
n-heptane	61.55
ethyl formate	831.97
1,2-dichloroethane	1675.11
n-hexanol	1020.85
2-methoxyethanol	1967.77
isobutyl acetate	538.46
tetrachloromethane	191.45
n-pentyl acetate	541.24
transcutol	4067.03
n-heptanol	307.35
ethylbenzene	305.26
MIBK	832.29
2-propoxyethanol	1391.76
tert-butanol	1653.6
MTBE	1205.69
2-butoxyethanol	565.88
propionic acid	938.22
o-xylene	311.35
formic acid	337.33
diethyl ether	1329.13
m-xylene	378.59
p-xylene	392.26
chlorobenzene	829.86
dimethyl carbonate	356.87
n-octane	25.48
formamide	548.28
cyclopentanone	2447.08
2-pentanone	1577.32
anisole	684.47
cyclopentyl methyl ether	1506.42
gamma-butyrolactone	2362.79
1-methoxy-2-propanol	1543.31
pyridine	1765.78
3-pentanone	914.61
furfural	1545.76
n-dodecane	24.18
diethylene glycol	808.16
diisopropyl ether	371.93
tert-amyl alcohol	1302.05
acetylacetone	1540.7
n-hexadecane	28.56
acetophenone	618.67
methyl propionate	1061.74
isopentyl acetate	1099.84
trichloroethylene	3065.04
n-nonanol	300.94
cyclohexanol	1196.99
benzyl alcohol	558.4
2-ethylhexanol	559.42
isooctanol	259.41
dipropyl ether	551.74
1,2-dichlorobenzene	667.47
ethyl lactate	331.69
propylene carbonate	1205.36
n-methylformamide	1012.62
2-pentanol	947.92
n-pentane	101.58
1-propoxy-2-propanol	998.3
1-methoxy-2-propyl acetate	1093.88
2-(2-methoxypropoxy) propanol	705.7
mesitylene	228.74
ε-caprolactone	1722.41
p-cymene	192.52
epichlorohydrin	2700.11
1,1,1-trichloroethane	1348.51
2-aminoethanol	549.59
morpholine-4-carbaldehyde	1734.53
sulfolane	2284.29
2,2,4-trimethylpentane	64.47
2-methyltetrahydrofuran	2771.6
n-hexyl acetate	862.48
isooctane	55.31
2-(2-butoxyethoxy)ethanol	1001.32
sec-butyl acetate	609.86
tert-butyl acetate	1021.91
decalin	112.21
glycerin	445.0
diglyme	1628.62
acrylic acid	680.98
isopropyl myristate	306.65
n-butyric acid	1811.37
acetyl acetate	912.1
di(2-ethylhexyl) phthalate	283.67
ethyl propionate	720.73
nitromethane	2239.79
1,2-diethoxyethane	1172.9
benzonitrile	741.51
trioctyl phosphate	197.34
1-bromopropane	954.03
gamma-valerolactone	2521.54
n-decanol	217.48
triethyl phosphate	266.79
4-methyl-2-pentanol	476.7
propionitrile	901.53
vinylene carbonate	968.32
1,1,2-trichlorotrifluoroethane	1325.83
DMS	606.19
cumene	206.51
2-octanol	229.54
2-hexanone	929.2
octyl acetate	395.6
limonene	371.05
1,2-dimethoxyethane	1801.44
ethyl orthosilicate	261.28
tributyl phosphate	297.51
diacetone alcohol	1143.36
N,N-dimethylaniline	425.72
acrylonitrile	1002.98
aniline	698.06
1,3-propanediol	971.11
bromobenzene	871.95
dibromomethane	1466.93
1,1,2,2-tetrachloroethane	2368.36
2-methyl-cyclohexyl acetate	571.02
tetrabutyl urea	365.19
diisobutyl methanol	287.39
2-phenylethanol	609.41
styrene	422.47
dioctyl adipate	470.02
dimethyl sulfate	506.17
ethyl butyrate	728.05
methyl lactate	460.05
butyl lactate	444.95
diethyl carbonate	447.79
propanediol butyl ether	613.16
triethyl orthoformate	455.56
p-tert-butyltoluene	183.82
methyl 4-tert-butylbenzoate	488.12
morpholine	2939.62
tert-butylamine	906.09
n-dodecanol	165.22
dimethoxymethane	1384.81
ethylene carbonate	849.82
cyrene	526.39
2-ethoxyethyl acetate	804.73
2-ethylhexyl acetate	794.04
1,2,4-trichlorobenzene	806.16
4-methylpyridine	1719.85
dibutyl ether	565.59
2,6-dimethyl-4-heptanol	287.39
DEF	1621.91
dimethyl isosorbide	1127.04
tetrachloroethylene	1271.85
eugenol	494.52
triacetin	700.77
span 80	663.32
1,4-butanediol	304.54
1,1-dichloroethane	1639.45
2-methyl-1-pentanol	797.38
methyl formate	690.82
2-methyl-1-butanol	1036.69
n-decane	40.63
butyronitrile	1234.51
3,7-dimethyl-1-octanol	417.1
1-chlorooctane	227.33
1-chlorotetradecane	90.87
n-nonane	37.88
undecane	30.5
tert-butylcyclohexane	101.03
cyclooctane	56.66
cyclopentanol	1175.01
tetrahydropyran	2698.76
tert-amyl methyl ether	820.51
2,5,8-trioxanonane	1094.44
1-hexene	597.09
2-isopropoxyethanol	653.36
2,2,2-trifluoroethanol	283.74
methyl butyrate	1080.36

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