Molecular formula
C13H22O

SMILES
CC1=CCCC([C@@H]1CCC(=O)C)(C)C

Fragrance
Woody	87.03%
Floral	83.36%
Fruity	66.15%
Violet	62.85%
Orris	62.01%
Sweet	56.77%
Berry	54.66%
Powdery	54.05%
Dry	46.67%
Tobacco	46.0%

 

Flavor
Woody	62.48%
Floral	40.26%
Sweet	35.65%
Earthy	32.33%
Fruity	32.09%
Orris	30.35%
Dry	30.09%
Herbal	29.77%
Wood	26.93%
Camphor	26.93%

 

Odor impact est.
Medium

XLogP3-AA
2.8

pKa est.
9.07 (weak base)

Molecular weight
194.31 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Slow

Boiling point est.
259°C

Flash point

• 106.53 ˚C est.

• SCHEMBL14565294

4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one is a terpenoid-like ketone primarily used as a fragrance odorant; in perfumery it provides distinctive woody/green notes and is also formulated in cosmetics and personal care products as a fragrance ingredient; it can be used as a fragrance additive in household products; in industrial manufacturing it is often employed as an intermediate in the synthesis of more complex aroma compounds. Use is subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	1186.57
methanol	1316.44
isopropanol	865.07
water	1.25
ethyl acetate	1155.78
n-propanol	907.21
acetone	1170.39
n-butanol	887.1
acetonitrile	1022.85
DMF	1034.54
toluene	803.23
isobutanol	569.78
1,4-dioxane	2566.77
methyl acetate	875.47
THF	2849.29
2-butanone	919.82
n-pentanol	389.02
sec-butanol	576.02
n-hexane	122.48
ethylene glycol	97.99
NMP	910.79
cyclohexane	314.59
DMSO	558.94
n-butyl acetate	915.8
n-octanol	292.26
chloroform	2276.93
n-propyl acetate	486.13
acetic acid	534.92
dichloromethane	1884.18
cyclohexanone	1322.85
propylene glycol	188.4
isopropyl acetate	694.8
DMAc	710.41
2-ethoxyethanol	447.67
isopentanol	655.48
n-heptane	116.99
ethyl formate	592.06
1,2-dichloroethane	997.85
n-hexanol	860.41
2-methoxyethanol	1037.81
isobutyl acetate	341.46
tetrachloromethane	361.44
n-pentyl acetate	423.17
transcutol	2902.33
n-heptanol	293.91
ethylbenzene	300.21
MIBK	483.95
2-propoxyethanol	1124.36
tert-butanol	851.5
MTBE	940.46
2-butoxyethanol	495.62
propionic acid	470.0
o-xylene	366.56
formic acid	171.04
diethyl ether	1331.47
m-xylene	487.61
p-xylene	349.95
chlorobenzene	818.42
dimethyl carbonate	271.32
n-octane	33.87
formamide	293.66
cyclopentanone	1337.81
2-pentanone	883.91
anisole	586.11
cyclopentyl methyl ether	1179.86
gamma-butyrolactone	1385.13
1-methoxy-2-propanol	791.86
pyridine	1237.25
3-pentanone	599.34
furfural	1044.59
n-dodecane	25.45
diethylene glycol	544.35
diisopropyl ether	347.39
tert-amyl alcohol	538.36
acetylacetone	796.85
n-hexadecane	29.93
acetophenone	415.65
methyl propionate	726.28
isopentyl acetate	769.54
trichloroethylene	1808.18
n-nonanol	253.19
cyclohexanol	737.7
benzyl alcohol	368.94
2-ethylhexanol	426.93
isooctanol	218.01
dipropyl ether	653.23
1,2-dichlorobenzene	646.62
ethyl lactate	181.53
propylene carbonate	776.92
n-methylformamide	562.3
2-pentanol	487.83
n-pentane	142.99
1-propoxy-2-propanol	781.03
1-methoxy-2-propyl acetate	893.05
2-(2-methoxypropoxy) propanol	506.95
mesitylene	295.17
ε-caprolactone	1120.71
p-cymene	228.74
epichlorohydrin	1595.38
1,1,1-trichloroethane	1049.29
2-aminoethanol	302.75
morpholine-4-carbaldehyde	1248.6
sulfolane	924.06
2,2,4-trimethylpentane	59.12
2-methyltetrahydrofuran	1973.22
n-hexyl acetate	661.55
isooctane	56.02
2-(2-butoxyethoxy)ethanol	759.59
sec-butyl acetate	359.84
tert-butyl acetate	668.86
decalin	100.99
glycerin	217.52
diglyme	1294.67
acrylic acid	331.82
isopropyl myristate	231.3
n-butyric acid	828.35
acetyl acetate	628.59
di(2-ethylhexyl) phthalate	226.2
ethyl propionate	430.43
nitromethane	932.03
1,2-diethoxyethane	1048.94
benzonitrile	650.36
trioctyl phosphate	159.31
1-bromopropane	785.33
gamma-valerolactone	1713.63
n-decanol	175.53
triethyl phosphate	213.75
4-methyl-2-pentanol	287.14
propionitrile	854.46
vinylene carbonate	747.84
1,1,2-trichlorotrifluoroethane	705.03
DMS	465.08
cumene	197.31
2-octanol	186.95
2-hexanone	463.85
octyl acetate	295.41
limonene	352.6
1,2-dimethoxyethane	993.23
ethyl orthosilicate	221.76
tributyl phosphate	208.51
diacetone alcohol	550.2
N,N-dimethylaniline	328.82
acrylonitrile	751.23
aniline	740.75
1,3-propanediol	500.78
bromobenzene	900.21
dibromomethane	1265.35
1,1,2,2-tetrachloroethane	1324.78
2-methyl-cyclohexyl acetate	421.2
tetrabutyl urea	233.53
diisobutyl methanol	229.93
2-phenylethanol	534.4
styrene	366.12
dioctyl adipate	327.92
dimethyl sulfate	290.9
ethyl butyrate	560.91
methyl lactate	249.53
butyl lactate	300.52
diethyl carbonate	348.62
propanediol butyl ether	429.4
triethyl orthoformate	381.91
p-tert-butyltoluene	233.52
methyl 4-tert-butylbenzoate	406.15
morpholine	2605.62
tert-butylamine	656.05
n-dodecanol	126.15
dimethoxymethane	987.49
ethylene carbonate	658.15
cyrene	343.23
2-ethoxyethyl acetate	611.38
2-ethylhexyl acetate	627.24
1,2,4-trichlorobenzene	747.53
4-methylpyridine	1348.87
dibutyl ether	445.13
2,6-dimethyl-4-heptanol	229.93
DEF	763.2
dimethyl isosorbide	899.76
tetrachloroethylene	834.59
eugenol	351.81
triacetin	524.04
span 80	452.8
1,4-butanediol	124.25
1,1-dichloroethane	1120.36
2-methyl-1-pentanol	334.92
methyl formate	405.18
2-methyl-1-butanol	549.64
n-decane	48.14
butyronitrile	985.07
3,7-dimethyl-1-octanol	304.98
1-chlorooctane	208.26
1-chlorotetradecane	77.15
n-nonane	48.11
undecane	33.7
tert-butylcyclohexane	90.87
cyclooctane	99.57
cyclopentanol	633.8
tetrahydropyran	2362.53
tert-amyl methyl ether	550.55
2,5,8-trioxanonane	826.1
1-hexene	350.24
2-isopropoxyethanol	334.21
2,2,2-trifluoroethanol	163.22
methyl butyrate	512.98

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