Molecular formula
C13H24OS

SMILES
CC(C)CC(=O)C(C(C)C)SCC(=C)C

Fragrance
Floral	84.59%
Grapefruit	69.52%
Citrus	66.7%
Fruity	52.37%
Rose	50.46%
Green	46.57%
Woody	45.48%
Herbal	41.77%
Black currant	36.33%
Spicy	35.35%

 

Flavor
Sulfurous	27.02%
Green	25.07%
Cooked	22.14%
Onion	21.94%
Roasted	21.85%
Sulfury	21.52%
Acrid	20.87%
Bloody	20.16%
Green pepper	19.75%
Matches	19.71%

 

Odor impact est.
Medium

XLogP3-AA
4.5

pKa est.
6.86 (neutral)

Molecular weight
228.4 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Slow

Boiling point est.
265°C

Flash point

• 108.99 ˚C est.

• SCHEMBL9793603
• CUWGZTJCOVKDCX-UHFFFAOYSA-N
• 3-(methallylthio)-2,6-dimethyl-4-heptanone

3-(Methallylthio)-2,6-dimethyl-4-heptanone is commonly evaluated as a chemical intermediate in fragrance chemistry, often used as a precursor to aroma compounds and related functional materials for perfumery and cosmetics. The molecule's allylthio and ketone functionality also make it suitable as a reactive building block in polymer and materials chemistry, potentially enabling selective crosslinking or incorporation of functional groups in specialty plastics. It may serve as a precursor in coatings and inks formulations, providing a route to functionalized surfaces or odor-related modifiers. In broader industrial manufacturing, it can function as a specialty intermediate for synthesis of derivative chemicals used in various sectors, subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	4229.91
methanol	3426.57
isopropanol	4439.98
water	1.95
ethyl acetate	2313.91
n-propanol	3309.47
acetone	4717.72
n-butanol	3344.0
acetonitrile	2913.31
DMF	4075.17
toluene	2494.22
isobutanol	2663.93
1,4-dioxane	5141.28
methyl acetate	2051.5
THF	9255.8
2-butanone	3194.6
n-pentanol	2158.93
sec-butanol	3193.67
n-hexane	708.65
ethylene glycol	367.59
NMP	4293.01
cyclohexane	2269.22
DMSO	3104.76
n-butyl acetate	2933.27
n-octanol	1612.15
chloroform	9043.89
n-propyl acetate	1678.25
acetic acid	2999.01
dichloromethane	6143.8
cyclohexanone	7975.58
propylene glycol	995.14
isopropyl acetate	1616.72
DMAc	2328.82
2-ethoxyethanol	1454.97
isopentanol	2683.07
n-heptane	772.7
ethyl formate	1984.94
1,2-dichloroethane	3416.44
n-hexanol	3069.87
2-methoxyethanol	2697.61
isobutyl acetate	1200.88
tetrachloromethane	1432.58
n-pentyl acetate	1878.33
transcutol	4094.65
n-heptanol	1335.86
ethylbenzene	1243.73
MIBK	1756.91
2-propoxyethanol	2515.65
tert-butanol	3887.21
MTBE	2572.91
2-butoxyethanol	1521.47
propionic acid	2008.62
o-xylene	1241.18
formic acid	617.86
diethyl ether	2439.77
m-xylene	1486.8
p-xylene	1735.54
chlorobenzene	3100.15
dimethyl carbonate	572.61
n-octane	270.33
formamide	796.71
cyclopentanone	6692.03
2-pentanone	3120.85
anisole	1602.71
cyclopentyl methyl ether	4015.88
gamma-butyrolactone	5555.48
1-methoxy-2-propanol	2413.77
pyridine	5314.1
3-pentanone	1693.79
furfural	4316.5
n-dodecane	161.91
diethylene glycol	1269.75
diisopropyl ether	827.95
tert-amyl alcohol	2681.11
acetylacetone	2474.68
n-hexadecane	193.59
acetophenone	1633.95
methyl propionate	1557.93
isopentyl acetate	2510.5
trichloroethylene	7212.56
n-nonanol	1285.09
cyclohexanol	4873.26
benzyl alcohol	1656.91
2-ethylhexanol	1860.07
isooctanol	1044.4
dipropyl ether	1770.78
1,2-dichlorobenzene	2180.69
ethyl lactate	670.75
propylene carbonate	3406.1
n-methylformamide	1871.2
2-pentanol	2499.99
n-pentane	721.88
1-propoxy-2-propanol	2294.08
1-methoxy-2-propyl acetate	1844.12
2-(2-methoxypropoxy) propanol	1209.7
mesitylene	899.76
ε-caprolactone	4883.18
p-cymene	971.84
epichlorohydrin	5203.09
1,1,1-trichloroethane	4188.69
2-aminoethanol	1055.02
morpholine-4-carbaldehyde	3574.22
sulfolane	4972.25
2,2,4-trimethylpentane	255.24
2-methyltetrahydrofuran	6663.19
n-hexyl acetate	2665.41
isooctane	237.4
2-(2-butoxyethoxy)ethanol	1720.81
sec-butyl acetate	1143.99
tert-butyl acetate	1755.12
decalin	506.69
glycerin	864.15
diglyme	2882.67
acrylic acid	1518.31
isopropyl myristate	910.58
n-butyric acid	3664.6
acetyl acetate	1336.98
di(2-ethylhexyl) phthalate	782.59
ethyl propionate	1132.65
nitromethane	3435.12
1,2-diethoxyethane	1950.92
benzonitrile	2960.02
trioctyl phosphate	630.55
1-bromopropane	2674.74
gamma-valerolactone	7010.73
n-decanol	877.12
triethyl phosphate	612.86
4-methyl-2-pentanol	1219.42
propionitrile	2245.66
vinylene carbonate	2962.8
1,1,2-trichlorotrifluoroethane	2786.97
DMS	1080.34
cumene	764.18
2-octanol	1259.27
2-hexanone	2218.05
octyl acetate	1212.95
limonene	1681.37
1,2-dimethoxyethane	2893.86
ethyl orthosilicate	635.21
tributyl phosphate	744.02
diacetone alcohol	1971.02
N,N-dimethylaniline	1052.05
acrylonitrile	2206.8
aniline	2538.94
1,3-propanediol	1765.07
bromobenzene	3257.99
dibromomethane	4786.22
1,1,2,2-tetrachloroethane	5734.62
2-methyl-cyclohexyl acetate	1547.53
tetrabutyl urea	1007.72
diisobutyl methanol	1020.26
2-phenylethanol	1914.22
styrene	1530.14
dioctyl adipate	1211.49
dimethyl sulfate	769.07
ethyl butyrate	1626.93
methyl lactate	792.57
butyl lactate	1391.3
diethyl carbonate	943.38
propanediol butyl ether	1882.15
triethyl orthoformate	1127.07
p-tert-butyltoluene	908.17
methyl 4-tert-butylbenzoate	1383.31
morpholine	6252.77
tert-butylamine	2656.04
n-dodecanol	639.09
dimethoxymethane	1916.4
ethylene carbonate	2530.91
cyrene	1293.76
2-ethoxyethyl acetate	1654.74
2-ethylhexyl acetate	1974.75
1,2,4-trichlorobenzene	2571.13
4-methylpyridine	5650.83
dibutyl ether	1766.66
2,6-dimethyl-4-heptanol	1020.26
DEF	2317.67
dimethyl isosorbide	2340.38
tetrachloroethylene	3582.82
eugenol	1234.81
triacetin	1491.26
span 80	1566.61
1,4-butanediol	723.01
1,1-dichloroethane	4243.52
2-methyl-1-pentanol	1658.01
methyl formate	1510.11
2-methyl-1-butanol	2405.85
n-decane	344.8
butyronitrile	3664.63
3,7-dimethyl-1-octanol	1381.05
1-chlorooctane	1192.09
1-chlorotetradecane	398.73
n-nonane	379.09
undecane	222.43
tert-butylcyclohexane	411.9
cyclooctane	536.96
cyclopentanol	4265.12
tetrahydropyran	8004.62
tert-amyl methyl ether	1677.07
2,5,8-trioxanonane	1832.32
1-hexene	2086.73
2-isopropoxyethanol	1126.64
2,2,2-trifluoroethanol	767.92
methyl butyrate	1912.91

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