Molecular formula
C13H16O

SMILES
CC1=CC(=C(C(=C1)/C=C\C(=O)C)C)C

Fragrance
Floral	85.92%
Green	73.26%
Woody	43.29%
Sweet	41.02%
Powdery	38.77%
Fruity	32.34%
Dry	30.48%
Fresh	29.68%
Neroli	29.64%
Honey	28.5%

 

Flavor
Woody	52.29%
Floral	50.52%
Sweet	49.61%
Powdery	34.22%
Spicy	31.08%
Flower	27.63%
Dry	27.47%
Clove	25.57%
Honey	25.43%
Violet	24.76%

 

Odor impact est.
Medium

XLogP3-AA
3.1

pKa est.
8.26 (weak base)

Molecular weight
188.26 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
300°C

Flash point

• 125.38 ˚C est.

• (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one
• UABKUEYIQHSUFJ-WAYWQWQTSA-N

Applications of (3Z)-4-(2,3,6-trimethylphenyl)-3-buten-2-one include use as a fragrance ingredient in perfumery and cosmetics, where it may function as an odorant or fragrance precursor; as an intermediate in industrial organic synthesis supporting the production of specialty chemicals, including pharmaceuticals and agrochemicals; as a colorant precursor or dye precursor for coatings, paints, inks, and plastics; and as a building block for specialty polymers or liquid-crystal materials in polymer technology, depending on formulation, processing, and local regulations.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	288.73
methanol	273.21
isopropanol	220.52
water	0.87
ethyl acetate	600.06
n-propanol	308.6
acetone	695.38
n-butanol	273.4
acetonitrile	562.44
DMF	1052.04
toluene	536.79
isobutanol	215.41
1,4-dioxane	1360.47
methyl acetate	696.81
THF	1410.3
2-butanone	812.67
n-pentanol	218.24
sec-butanol	273.09
n-hexane	221.32
ethylene glycol	69.64
NMP	1203.11
cyclohexane	152.55
DMSO	701.87
n-butyl acetate	356.28
n-octanol	105.56
chloroform	1663.71
n-propyl acetate	303.75
acetic acid	220.57
dichloromethane	1445.57
cyclohexanone	845.26
propylene glycol	104.37
isopropyl acetate	335.62
DMAc	1175.12
2-ethoxyethanol	376.42
isopentanol	250.39
n-heptane	37.67
ethyl formate	246.8
1,2-dichloroethane	1171.63
n-hexanol	268.88
2-methoxyethanol	530.56
isobutyl acetate	202.8
tetrachloromethane	287.19
n-pentyl acetate	212.57
transcutol	1397.83
n-heptanol	109.23
ethylbenzene	323.12
MIBK	307.8
2-propoxyethanol	492.56
tert-butanol	335.75
MTBE	665.76
2-butoxyethanol	230.23
propionic acid	277.83
o-xylene	315.32
formic acid	87.64
diethyl ether	921.96
m-xylene	303.43
p-xylene	347.36
chlorobenzene	561.49
dimethyl carbonate	323.71
n-octane	13.42
formamide	198.96
cyclopentanone	1052.78
2-pentanone	573.19
anisole	618.71
cyclopentyl methyl ether	829.68
gamma-butyrolactone	1023.1
1-methoxy-2-propanol	434.09
pyridine	894.41
3-pentanone	683.49
furfural	698.94
n-dodecane	7.42
diethylene glycol	279.53
diisopropyl ether	229.16
tert-amyl alcohol	366.15
acetylacetone	521.59
n-hexadecane	9.42
acetophenone	433.58
methyl propionate	625.59
isopentyl acetate	340.23
trichloroethylene	1832.22
n-nonanol	96.87
cyclohexanol	306.78
benzyl alcohol	293.89
2-ethylhexanol	167.69
isooctanol	94.94
dipropyl ether	296.98
1,2-dichlorobenzene	498.73
ethyl lactate	140.09
propylene carbonate	453.3
n-methylformamide	407.95
2-pentanol	220.23
n-pentane	90.21
1-propoxy-2-propanol	298.6
1-methoxy-2-propyl acetate	414.82
2-(2-methoxypropoxy) propanol	278.34
mesitylene	186.18
ε-caprolactone	718.27
p-cymene	111.43
epichlorohydrin	1485.14
1,1,1-trichloroethane	1031.48
2-aminoethanol	155.6
morpholine-4-carbaldehyde	1034.84
sulfolane	1028.36
2,2,4-trimethylpentane	49.91
2-methyltetrahydrofuran	1229.09
n-hexyl acetate	353.94
isooctane	31.46
2-(2-butoxyethoxy)ethanol	364.51
sec-butyl acetate	258.77
tert-butyl acetate	418.5
decalin	99.66
glycerin	140.24
diglyme	776.93
acrylic acid	246.58
isopropyl myristate	114.54
n-butyric acid	297.59
acetyl acetate	335.43
di(2-ethylhexyl) phthalate	115.54
ethyl propionate	359.58
nitromethane	607.67
1,2-diethoxyethane	506.76
benzonitrile	344.02
trioctyl phosphate	77.3
1-bromopropane	742.07
gamma-valerolactone	1104.61
n-decanol	66.42
triethyl phosphate	157.35
4-methyl-2-pentanol	127.2
propionitrile	451.79
vinylene carbonate	403.04
1,1,2-trichlorotrifluoroethane	698.75
DMS	426.18
cumene	188.4
2-octanol	74.97
2-hexanone	405.7
octyl acetate	148.65
limonene	163.49
1,2-dimethoxyethane	745.43
ethyl orthosilicate	162.92
tributyl phosphate	113.01
diacetone alcohol	353.02
N,N-dimethylaniline	392.51
acrylonitrile	490.66
aniline	480.71
1,3-propanediol	184.54
bromobenzene	638.84
dibromomethane	999.5
1,1,2,2-tetrachloroethane	1596.55
2-methyl-cyclohexyl acetate	245.48
tetrabutyl urea	139.26
diisobutyl methanol	90.77
2-phenylethanol	276.57
styrene	396.42
dioctyl adipate	174.2
dimethyl sulfate	521.22
ethyl butyrate	250.4
methyl lactate	217.91
butyl lactate	158.99
diethyl carbonate	188.29
propanediol butyl ether	199.12
triethyl orthoformate	200.37
p-tert-butyltoluene	116.25
methyl 4-tert-butylbenzoate	277.01
morpholine	1456.97
tert-butylamine	251.2
n-dodecanol	47.42
dimethoxymethane	734.05
ethylene carbonate	352.97
cyrene	288.13
2-ethoxyethyl acetate	379.43
2-ethylhexyl acetate	306.4
1,2,4-trichlorobenzene	618.64
4-methylpyridine	929.59
dibutyl ether	214.9
2,6-dimethyl-4-heptanol	90.77
DEF	753.1
dimethyl isosorbide	488.06
tetrachloroethylene	915.48
eugenol	259.15
triacetin	314.83
span 80	208.17
1,4-butanediol	87.76
1,1-dichloroethane	1050.61
2-methyl-1-pentanol	232.61
methyl formate	289.55
2-methyl-1-butanol	280.64
n-decane	16.63
butyronitrile	363.08
3,7-dimethyl-1-octanol	120.88
1-chlorooctane	111.51
1-chlorotetradecane	33.24
n-nonane	16.93
undecane	10.48
tert-butylcyclohexane	88.69
cyclooctane	56.95
cyclopentanol	292.87
tetrahydropyran	1192.06
tert-amyl methyl ether	543.23
2,5,8-trioxanonane	463.49
1-hexene	462.44
2-isopropoxyethanol	269.22
2,2,2-trifluoroethanol	132.09
methyl butyrate	379.61

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