Molecular formula
C13H20O

SMILES
C/C=C/C(=O)[C@@H]1[C@H](C=CCC1(C)C)C

Fragrance
Fruity	87.89%
Floral	83.7%
Woody	68.53%
Rose	63.93%
Sweet	61.0%
Herbal	57.26%
Berry	49.67%
Mint	49.52%
Green	49.5%
Tobacco	46.4%

 

Flavor
Sweet	48.52%
Spicy	31.45%
Minty	29.63%
Spice	26.38%
Mint	26.28%
Woody	26.06%
Fruity	24.36%
Floral	24.08%
Honey	23.28%
Tropical	23.15%

 

Odor impact est.
High

XLogP3-AA
3.4

pKa est.
7.74 (neutral)

Molecular weight
192.3 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Slow

Boiling point est.
245°C

Flash point

• 115.3 ˚C est.

• rel-(2E)-1-((1R,2S)-2,6,6-Trimethyl-3-cyclohexen-1-yl)-2-buten-1-one
• rel-(2E)-1-[(1R,2S)-2,6,6-Trimethyl-3-cyclohexen-1-yl]-2-buten-1-one
• DTXSID1052456
• SCHEMBL17627656
• SCHEMBL17634340
• AKOS006274242
• (2E)-1-[(1R,2S)-2,6,6-Trimethylcyclohex-3-en-1-yl]but-2-en-1-one

rel-(2E)-1-[(1R,2S)-2,6,6-Trimethyl-3-cyclohexen-1-yl]-2-buten-1-one (CAS number: ) is an aroma-chemical used primarily in perfumery as an odorant with violet- and green-note characteristics; it is also encountered as a fragrance component in cosmetics and personal care products, and may be evaluated for use as a flavor/aroma ingredient in limited food-related applications; it can be employed in household products such as cleaners and air fresheners to impart distinctive notes; and it serves as an intermediate or building block in industrial manufacturing for the synthesis of other ionone-type fragrance compounds, including derivatives used in coatings, inks, and plastics.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	828.02
methanol	958.15
isopropanol	783.41
water	1.06
ethyl acetate	538.88
n-propanol	706.66
acetone	672.07
n-butanol	717.81
acetonitrile	887.9
DMF	733.43
toluene	713.78
isobutanol	595.88
1,4-dioxane	1307.01
methyl acetate	512.68
THF	2126.96
2-butanone	617.71
n-pentanol	465.44
sec-butanol	609.2
n-hexane	302.06
ethylene glycol	77.25
NMP	806.02
cyclohexane	613.46
DMSO	351.58
n-butyl acetate	593.34
n-octanol	352.96
chloroform	2289.89
n-propyl acetate	319.87
acetic acid	404.38
dichloromethane	1557.53
cyclohexanone	1259.5
propylene glycol	142.7
isopropyl acetate	338.78
DMAc	420.47
2-ethoxyethanol	262.86
isopentanol	547.63
n-heptane	226.52
ethyl formate	419.96
1,2-dichloroethane	833.7
n-hexanol	859.46
2-methoxyethanol	495.64
isobutyl acetate	239.14
tetrachloromethane	414.48
n-pentyl acetate	326.61
transcutol	745.89
n-heptanol	325.52
ethylbenzene	308.76
MIBK	373.23
2-propoxyethanol	645.28
tert-butanol	694.18
MTBE	618.24
2-butoxyethanol	306.46
propionic acid	385.59
o-xylene	337.98
formic acid	116.66
diethyl ether	812.11
m-xylene	471.44
p-xylene	374.41
chlorobenzene	730.38
dimethyl carbonate	169.45
n-octane	80.78
formamide	144.46
cyclopentanone	1176.87
2-pentanone	576.35
anisole	366.03
cyclopentyl methyl ether	924.08
gamma-butyrolactone	1146.74
1-methoxy-2-propanol	458.93
pyridine	1003.39
3-pentanone	420.9
furfural	654.41
n-dodecane	57.85
diethylene glycol	316.07
diisopropyl ether	248.8
tert-amyl alcohol	505.66
acetylacetone	401.77
n-hexadecane	66.32
acetophenone	300.16
methyl propionate	394.32
isopentyl acetate	513.53
trichloroethylene	1468.77
n-nonanol	280.5
cyclohexanol	871.01
benzyl alcohol	318.24
2-ethylhexanol	438.88
isooctanol	255.71
dipropyl ether	442.62
1,2-dichlorobenzene	525.25
ethyl lactate	150.34
propylene carbonate	660.81
n-methylformamide	396.13
2-pentanol	516.1
n-pentane	304.2
1-propoxy-2-propanol	475.87
1-methoxy-2-propyl acetate	409.19
2-(2-methoxypropoxy) propanol	276.85
mesitylene	296.11
ε-caprolactone	856.42
p-cymene	230.38
epichlorohydrin	1048.34
1,1,1-trichloroethane	972.79
2-aminoethanol	212.48
morpholine-4-carbaldehyde	632.73
sulfolane	836.35
2,2,4-trimethylpentane	99.01
2-methyltetrahydrofuran	1402.71
n-hexyl acetate	519.48
isooctane	91.42
2-(2-butoxyethoxy)ethanol	364.89
sec-butyl acetate	225.27
tert-butyl acetate	354.03
decalin	156.76
glycerin	146.94
diglyme	531.68
acrylic acid	296.02
isopropyl myristate	198.55
n-butyric acid	626.08
acetyl acetate	295.06
di(2-ethylhexyl) phthalate	180.68
ethyl propionate	278.16
nitromethane	516.34
1,2-diethoxyethane	404.97
benzonitrile	558.07
trioctyl phosphate	142.9
1-bromopropane	857.82
gamma-valerolactone	1071.69
n-decanol	203.18
triethyl phosphate	154.96
4-methyl-2-pentanol	277.15
propionitrile	777.57
vinylene carbonate	570.72
1,1,2-trichlorotrifluoroethane	481.57
DMS	284.31
cumene	209.71
2-octanol	254.27
2-hexanone	398.2
octyl acetate	254.01
limonene	340.65
1,2-dimethoxyethane	555.15
ethyl orthosilicate	159.28
tributyl phosphate	163.52
diacetone alcohol	350.63
N,N-dimethylaniline	247.55
acrylonitrile	666.99
aniline	543.13
1,3-propanediol	312.71
bromobenzene	797.74
dibromomethane	1298.12
1,1,2,2-tetrachloroethane	1119.54
2-methyl-cyclohexyl acetate	306.75
tetrabutyl urea	205.88
diisobutyl methanol	214.88
2-phenylethanol	426.86
styrene	354.12
dioctyl adipate	235.12
dimethyl sulfate	215.11
ethyl butyrate	341.71
methyl lactate	170.74
butyl lactate	235.6
diethyl carbonate	228.64
propanediol butyl ether	302.69
triethyl orthoformate	236.51
p-tert-butyltoluene	227.24
methyl 4-tert-butylbenzoate	294.8
morpholine	1400.88
tert-butylamine	581.0
n-dodecanol	151.07
dimethoxymethane	551.19
ethylene carbonate	513.26
cyrene	260.73
2-ethoxyethyl acetate	314.16
2-ethylhexyl acetate	427.57
1,2,4-trichlorobenzene	537.32
4-methylpyridine	1004.0
dibutyl ether	350.02
2,6-dimethyl-4-heptanol	214.88
DEF	476.17
dimethyl isosorbide	488.11
tetrachloroethylene	742.89
eugenol	259.0
triacetin	286.84
span 80	295.04
1,4-butanediol	132.88
1,1-dichloroethane	1093.1
2-methyl-1-pentanol	368.62
methyl formate	343.61
2-methyl-1-butanol	545.91
n-decane	102.03
butyronitrile	909.55
3,7-dimethyl-1-octanol	290.78
1-chlorooctane	292.28
1-chlorotetradecane	112.68
n-nonane	112.37
undecane	74.82
tert-butylcyclohexane	129.31
cyclooctane	194.08
cyclopentanol	810.04
tetrahydropyran	1790.95
tert-amyl methyl ether	406.77
2,5,8-trioxanonane	371.6
1-hexene	576.31
2-isopropoxyethanol	216.06
2,2,2-trifluoroethanol	134.29
methyl butyrate	374.69

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