Molecular formula
C12H22OS

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

Fragrance
Floral	77.07%
Grapefruit	69.94%
Citrus	66.22%
Green	56.33%
Herbal	44.2%
Spicy	42.15%
Woody	40.87%
Fruity	37.96%
Rose	36.21%
Black currant	34.49%

 

Flavor
Sulfurous	30.28%
Onion	27.72%
Green	23.94%
Cooked	23.51%
Sulfury	22.33%
Metallic	21.91%
Roasted	21.31%
Acrid	20.9%
Bloody	20.11%
Matches	19.95%

 

Odor impact est.
Medium

XLogP3-AA
3.9

pKa est.
6.5 (neutral)

Molecular weight
214.37 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Slow

Boiling point est.
253°C

Flash point

• 105.81 ˚C est.

• SCHEMBL9793517
• RSXXYWBATLMJJG-UHFFFAOYSA-N
• 3-allylthio-2,6-dimethyl-4-heptanone

3-Allylthio-2,6-dimethyl-4-heptanone is used as a fragrance intermediate or odorant in perfumery, and can serve as a fragrance ingredient in cosmetics and personal care products; it functions as an intermediate in organic synthesis for industrial manufacturing; its allyl group provides potential as a building block for sulfur-containing compounds and specialty polymers in materials chemistry; it may be evaluated for applications in household products and formulation development.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	1667.09
methanol	1258.54
isopropanol	1765.36
water	0.97
ethyl acetate	1184.77
n-propanol	1514.19
acetone	2373.37
n-butanol	1565.31
acetonitrile	1377.7
DMF	2224.64
toluene	1483.37
isobutanol	1315.31
1,4-dioxane	2554.56
methyl acetate	1161.26
THF	4927.07
2-butanone	1726.11
n-pentanol	1082.54
sec-butanol	1547.24
n-hexane	502.37
ethylene glycol	187.87
NMP	2849.41
cyclohexane	1609.67
DMSO	1769.32
n-butyl acetate	1567.93
n-octanol	929.0
chloroform	5512.27
n-propyl acetate	932.22
acetic acid	1370.4
dichloromethane	3721.97
cyclohexanone	4615.54
propylene glycol	480.64
isopropyl acetate	838.61
DMAc	1403.96
2-ethoxyethanol	724.99
isopentanol	1236.57
n-heptane	515.9
ethyl formate	1018.54
1,2-dichloroethane	2145.15
n-hexanol	1643.38
2-methoxyethanol	1219.42
isobutyl acetate	670.56
tetrachloromethane	945.12
n-pentyl acetate	1100.51
transcutol	2080.79
n-heptanol	753.65
ethylbenzene	792.36
MIBK	918.14
2-propoxyethanol	1342.08
tert-butanol	1711.96
MTBE	1305.48
2-butoxyethanol	797.41
propionic acid	1131.24
o-xylene	807.55
formic acid	268.38
diethyl ether	1245.58
m-xylene	934.62
p-xylene	1069.82
chlorobenzene	2032.46
dimethyl carbonate	347.62
n-octane	194.41
formamide	351.01
cyclopentanone	4076.6
2-pentanone	1608.74
anisole	937.31
cyclopentyl methyl ether	2229.65
gamma-butyrolactone	3411.19
1-methoxy-2-propanol	1129.36
pyridine	3055.92
3-pentanone	1032.65
furfural	2602.61
n-dodecane	122.02
diethylene glycol	681.25
diisopropyl ether	460.8
tert-amyl alcohol	1355.85
acetylacetone	1326.77
n-hexadecane	145.65
acetophenone	1019.11
methyl propionate	888.09
isopentyl acetate	1378.69
trichloroethylene	4446.31
n-nonanol	760.04
cyclohexanol	2639.49
benzyl alcohol	955.7
2-ethylhexanol	1031.64
isooctanol	604.61
dipropyl ether	982.74
1,2-dichlorobenzene	1512.15
ethyl lactate	401.11
propylene carbonate	2064.99
n-methylformamide	954.42
2-pentanol	1186.14
n-pentane	479.91
1-propoxy-2-propanol	1159.79
1-methoxy-2-propyl acetate	1005.57
2-(2-methoxypropoxy) propanol	698.13
mesitylene	592.84
ε-caprolactone	2916.2
p-cymene	613.86
epichlorohydrin	3068.44
1,1,1-trichloroethane	2712.46
2-aminoethanol	488.83
morpholine-4-carbaldehyde	1981.61
sulfolane	3421.16
2,2,4-trimethylpentane	174.97
2-methyltetrahydrofuran	3637.92
n-hexyl acetate	1650.95
isooctane	152.09
2-(2-butoxyethoxy)ethanol	976.94
sec-butyl acetate	630.54
tert-butyl acetate	919.18
decalin	376.3
glycerin	444.66
diglyme	1561.4
acrylic acid	901.68
isopropyl myristate	577.76
n-butyric acid	1830.03
acetyl acetate	721.55
di(2-ethylhexyl) phthalate	502.29
ethyl propionate	645.96
nitromethane	1759.84
1,2-diethoxyethane	1014.5
benzonitrile	1783.3
trioctyl phosphate	409.55
1-bromopropane	1696.56
gamma-valerolactone	3865.1
n-decanol	541.83
triethyl phosphate	404.89
4-methyl-2-pentanol	599.14
propionitrile	1229.21
vinylene carbonate	1813.19
1,1,2-trichlorotrifluoroethane	1676.74
DMS	698.6
cumene	488.78
2-octanol	714.57
2-hexanone	1233.57
octyl acetate	754.21
limonene	1003.31
1,2-dimethoxyethane	1424.28
ethyl orthosilicate	406.48
tributyl phosphate	480.96
diacetone alcohol	1014.86
N,N-dimethylaniline	655.53
acrylonitrile	1229.49
aniline	1403.32
1,3-propanediol	785.47
bromobenzene	2165.26
dibromomethane	2956.28
1,1,2,2-tetrachloroethane	3625.68
2-methyl-cyclohexyl acetate	976.06
tetrabutyl urea	666.75
diisobutyl methanol	598.99
2-phenylethanol	1114.98
styrene	970.58
dioctyl adipate	767.07
dimethyl sulfate	533.54
ethyl butyrate	939.63
methyl lactate	451.0
butyl lactate	810.52
diethyl carbonate	590.99
propanediol butyl ether	999.31
triethyl orthoformate	678.75
p-tert-butyltoluene	580.92
methyl 4-tert-butylbenzoate	882.0
morpholine	3042.71
tert-butylamine	1214.13
n-dodecanol	404.14
dimethoxymethane	987.83
ethylene carbonate	1514.31
cyrene	801.48
2-ethoxyethyl acetate	917.51
2-ethylhexyl acetate	1121.04
1,2,4-trichlorobenzene	1770.49
4-methylpyridine	3172.07
dibutyl ether	1010.76
2,6-dimethyl-4-heptanol	598.99
DEF	1255.04
dimethyl isosorbide	1400.4
tetrachloroethylene	2281.0
eugenol	764.56
triacetin	976.37
span 80	938.08
1,4-butanediol	364.65
1,1-dichloroethane	2644.27
2-methyl-1-pentanol	894.93
methyl formate	809.52
2-methyl-1-butanol	1205.8
n-decane	245.61
butyronitrile	1864.21
3,7-dimethyl-1-octanol	775.38
1-chlorooctane	784.66
1-chlorotetradecane	289.14
n-nonane	267.29
undecane	165.66
tert-butylcyclohexane	286.03
cyclooctane	407.34
cyclopentanol	2364.44
tetrahydropyran	4256.93
tert-amyl methyl ether	933.38
2,5,8-trioxanonane	1047.36
1-hexene	1212.09
2-isopropoxyethanol	597.49
2,2,2-trifluoroethanol	407.41
methyl butyrate	1067.26

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