Molecular formula
C11H18O2

SMILES
C/C=C/C=C/C(=O)OCCC(C)C

Fragrance
Fruity	90.78%
Green	84.41%
Tropical	66.13%
Apple	57.13%
Pineapple	54.19%
Pear	52.31%
Waxy	45.93%
Sweet	44.19%
Fresh	42.67%
Melon	37.72%

 

Flavor
Green	46.96%
Fruity	46.19%
Sweet	32.03%
Tropical	29.53%
Fatty	25.91%
Apple	23.71%
Spicy	23.18%
Pear	22.78%
Grassy	21.73%
Oily	20.72%

 

Odor impact est.
High

XLogP3-AA
3.3

pKa est.
7.55 (neutral)

Molecular weight
182.26 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Moderately slow

Boiling point est.
231°C

Flash point

• 92.7 ˚C est.

• CHEMBL250415
• 3-METHYLBUTYL 2,4-HEXADIENOATE
• Q63398917

3-Methylbutyl 2,4-hexadienoate is used as a fragrance ingredient and fragrance intermediate, contributing crisp, fruity-green notes and sometimes acting as a fixative in perfumery. It may be employed in cosmetics and personal care formulations for scent delivery. In coatings and inks, it can function as a processing aid or solvent to adjust flow and film formation. In polymers and plastics, it may serve as a plasticizer or resin modifier; in adhesives and cleaning formulations it can act as a solvent or formulation aid. It is also used as a chemical building block or intermediate in fragrance synthesis, subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	2417.5
methanol	2003.79
isopropanol	1511.07
water	0.36
ethyl acetate	1841.39
n-propanol	1454.23
acetone	2726.23
n-butanol	1339.85
acetonitrile	1532.38
DMF	2473.49
toluene	545.45
isobutanol	1052.24
1,4-dioxane	1906.97
methyl acetate	1319.37
THF	3638.37
2-butanone	1858.81
n-pentanol	800.05
sec-butanol	1259.82
n-hexane	185.05
ethylene glycol	207.78
NMP	2109.1
cyclohexane	331.52
DMSO	2240.98
n-butyl acetate	1287.83
n-octanol	351.78
chloroform	3410.46
n-propyl acetate	859.66
acetic acid	1720.69
dichloromethane	3168.22
cyclohexanone	2425.02
propylene glycol	450.97
isopropyl acetate	1015.12
DMAc	1654.56
2-ethoxyethanol	832.11
isopentanol	1123.16
n-heptane	82.19
ethyl formate	858.14
1,2-dichloroethane	2256.2
n-hexanol	975.37
2-methoxyethanol	1774.38
isobutyl acetate	521.48
tetrachloromethane	345.63
n-pentyl acetate	547.72
transcutol	3399.3
n-heptanol	316.71
ethylbenzene	305.98
MIBK	800.63
2-propoxyethanol	1265.98
tert-butanol	1782.97
MTBE	1362.07
2-butoxyethanol	560.35
propionic acid	1022.55
o-xylene	328.9
formic acid	332.94
diethyl ether	1395.42
m-xylene	382.72
p-xylene	416.33
chlorobenzene	966.87
dimethyl carbonate	395.46
n-octane	31.2
formamide	568.12
cyclopentanone	2600.71
2-pentanone	1583.32
anisole	669.94
cyclopentyl methyl ether	1462.73
gamma-butyrolactone	2476.84
1-methoxy-2-propanol	1407.0
pyridine	1837.11
3-pentanone	1006.46
furfural	1610.5
n-dodecane	28.57
diethylene glycol	781.28
diisopropyl ether	399.6
tert-amyl alcohol	1378.28
acetylacetone	1560.98
n-hexadecane	33.54
acetophenone	627.34
methyl propionate	1134.21
isopentyl acetate	1068.66
trichloroethylene	4242.89
n-nonanol	304.08
cyclohexanol	1236.81
benzyl alcohol	546.71
2-ethylhexanol	541.98
isooctanol	273.46
dipropyl ether	552.74
1,2-dichlorobenzene	803.72
ethyl lactate	355.99
propylene carbonate	1337.39
n-methylformamide	941.44
2-pentanol	957.34
n-pentane	141.61
1-propoxy-2-propanol	958.77
1-methoxy-2-propyl acetate	1051.33
2-(2-methoxypropoxy) propanol	662.44
mesitylene	249.74
ε-caprolactone	1780.55
p-cymene	212.06
epichlorohydrin	3026.96
1,1,1-trichloroethane	2025.29
2-aminoethanol	553.93
morpholine-4-carbaldehyde	1625.06
sulfolane	2551.47
2,2,4-trimethylpentane	83.44
2-methyltetrahydrofuran	2778.43
n-hexyl acetate	872.68
isooctane	69.76
2-(2-butoxyethoxy)ethanol	926.91
sec-butyl acetate	612.54
tert-butyl acetate	1056.44
decalin	135.35
glycerin	476.37
diglyme	1497.65
acrylic acid	779.67
isopropyl myristate	310.76
n-butyric acid	1779.61
acetyl acetate	974.61
di(2-ethylhexyl) phthalate	291.03
ethyl propionate	765.16
nitromethane	2354.43
1,2-diethoxyethane	1015.41
benzonitrile	790.92
trioctyl phosphate	209.01
1-bromopropane	1267.39
gamma-valerolactone	2450.78
n-decanol	219.54
triethyl phosphate	281.22
4-methyl-2-pentanol	476.12
propionitrile	977.7
vinylene carbonate	1067.46
1,1,2-trichlorotrifluoroethane	1552.7
DMS	628.74
cumene	215.85
2-octanol	240.71
2-hexanone	917.16
octyl acetate	394.55
limonene	387.12
1,2-dimethoxyethane	1531.01
ethyl orthosilicate	270.34
tributyl phosphate	295.91
diacetone alcohol	1132.16
N,N-dimethylaniline	419.31
acrylonitrile	1066.56
aniline	763.12
1,3-propanediol	935.51
bromobenzene	1063.24
dibromomethane	2157.05
1,1,2,2-tetrachloroethane	3337.01
2-methyl-cyclohexyl acetate	562.49
tetrabutyl urea	353.96
diisobutyl methanol	305.71
2-phenylethanol	588.97
styrene	422.49
dioctyl adipate	475.8
dimethyl sulfate	585.02
ethyl butyrate	738.92
methyl lactate	512.29
butyl lactate	449.06
diethyl carbonate	478.58
propanediol butyl ether	609.04
triethyl orthoformate	447.09
p-tert-butyltoluene	205.92
methyl 4-tert-butylbenzoate	515.24
morpholine	2889.11
tert-butylamine	1046.36
n-dodecanol	168.19
dimethoxymethane	1181.89
ethylene carbonate	938.82
cyrene	528.45
2-ethoxyethyl acetate	769.95
2-ethylhexyl acetate	764.15
1,2,4-trichlorobenzene	981.68
4-methylpyridine	1757.5
dibutyl ether	519.87
2,6-dimethyl-4-heptanol	305.71
DEF	1572.65
dimethyl isosorbide	1066.51
tetrachloroethylene	1727.25
eugenol	493.67
triacetin	711.35
span 80	676.43
1,4-butanediol	296.23
1,1-dichloroethane	2308.58
2-methyl-1-pentanol	722.29
methyl formate	669.23
2-methyl-1-butanol	1033.24
n-decane	47.38
butyronitrile	1282.34
3,7-dimethyl-1-octanol	411.24
1-chlorooctane	250.98
1-chlorotetradecane	100.71
n-nonane	45.88
undecane	35.58
tert-butylcyclohexane	118.42
cyclooctane	81.78
cyclopentanol	1258.89
tetrahydropyran	2631.16
tert-amyl methyl ether	869.71
2,5,8-trioxanonane	1012.46
1-hexene	636.86
2-isopropoxyethanol	620.09
2,2,2-trifluoroethanol	366.41
methyl butyrate	1088.34

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