Molecular formula
C9H16OS

SMILES
CC(C)C(=S)OCC=C(C)C

Fragrance
Fruity	93.71%
Sulfurous	80.88%
Tropical	79.85%
Cheesy	54.63%
Ripe	37.53%
Grape	33.34%
Pineapple	32.66%
Black currant	29.67%
Vegetable	27.59%
Berry	23.79%

 

Flavor
Fruity	71.38%
Green	52.79%
Sweet	52.02%
Tropical	42.77%
Berry	38.63%
Herbal	34.01%
Floral	31.67%
Woody	31.15%
Apple	28.51%
Citrus	26.94%

 

Odor impact est.
Low

XLogP3-AA
3.3

pKa est.
10.73 (weak base)

Molecular weight
172.29 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Moderately slow

Boiling point est.
228°C

Flash point

• 64.07 ˚C est.

• SCHEMBL17941533

O-(3-methylbut-2-enyl) 2-methylpropanethioate (CAS number: ) is an organosulfur thioester used as an intermediate in fragrance synthesis. In practice, it is employed in the perfume industry as an odorant or fragrance precursor for complex aroma compounds. It may also find use in cosmetics and personal care as a scent ingredient or fragrance precursor; in household products as a fragrance additive; and in industrial manufacturing as an intermediate for preparing fragrance-related thioester derivatives.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	516.12
methanol	467.11
isopropanol	473.35
water	1.75
ethyl acetate	541.01
n-propanol	441.1
acetone	739.15
n-butanol	526.32
acetonitrile	566.21
DMF	600.7
toluene	511.79
isobutanol	382.17
1,4-dioxane	1362.98
methyl acetate	517.37
THF	1352.31
2-butanone	642.97
n-pentanol	422.08
sec-butanol	540.93
n-hexane	297.5
ethylene glycol	62.61
NMP	724.98
cyclohexane	555.72
DMSO	483.42
n-butyl acetate	649.22
n-octanol	307.61
chloroform	2730.45
n-propyl acetate	437.61
acetic acid	898.09
dichloromethane	1472.52
cyclohexanone	1043.56
propylene glycol	132.69
isopropyl acetate	396.51
DMAc	719.69
2-ethoxyethanol	505.89
isopentanol	495.9
n-heptane	187.65
ethyl formate	339.77
1,2-dichloroethane	841.08
n-hexanol	574.28
2-methoxyethanol	586.95
isobutyl acetate	323.76
tetrachloromethane	634.57
n-pentyl acetate	402.83
transcutol	1624.79
n-heptanol	301.09
ethylbenzene	341.05
MIBK	340.08
2-propoxyethanol	628.03
tert-butanol	766.62
MTBE	856.4
2-butoxyethanol	432.16
propionic acid	409.45
o-xylene	360.34
formic acid	195.47
diethyl ether	726.03
m-xylene	329.92
p-xylene	514.79
chlorobenzene	723.64
dimethyl carbonate	142.47
n-octane	75.03
formamide	263.32
cyclopentanone	839.28
2-pentanone	494.13
anisole	516.45
cyclopentyl methyl ether	631.08
gamma-butyrolactone	725.15
1-methoxy-2-propanol	431.09
pyridine	981.25
3-pentanone	421.03
furfural	854.11
n-dodecane	51.09
diethylene glycol	355.78
diisopropyl ether	279.38
tert-amyl alcohol	741.2
acetylacetone	526.09
n-hexadecane	58.72
acetophenone	495.5
methyl propionate	313.79
isopentyl acetate	606.17
trichloroethylene	1872.62
n-nonanol	295.26
cyclohexanol	696.52
benzyl alcohol	406.15
2-ethylhexanol	406.18
isooctanol	246.46
dipropyl ether	450.32
1,2-dichlorobenzene	654.14
ethyl lactate	197.24
propylene carbonate	554.47
n-methylformamide	262.96
2-pentanol	428.96
n-pentane	213.76
1-propoxy-2-propanol	522.72
1-methoxy-2-propyl acetate	481.91
2-(2-methoxypropoxy) propanol	463.38
mesitylene	242.87
ε-caprolactone	846.27
p-cymene	242.08
epichlorohydrin	926.95
1,1,1-trichloroethane	1329.92
2-aminoethanol	179.43
morpholine-4-carbaldehyde	814.28
sulfolane	731.45
2,2,4-trimethylpentane	125.79
2-methyltetrahydrofuran	1121.79
n-hexyl acetate	549.88
isooctane	88.88
2-(2-butoxyethoxy)ethanol	582.83
sec-butyl acetate	361.23
tert-butyl acetate	492.87
decalin	196.56
glycerin	173.79
diglyme	1006.72
acrylic acid	359.71
isopropyl myristate	239.34
n-butyric acid	655.98
acetyl acetate	503.62
di(2-ethylhexyl) phthalate	226.33
ethyl propionate	330.53
nitromethane	864.68
1,2-diethoxyethane	719.61
benzonitrile	611.26
trioctyl phosphate	151.92
1-bromopropane	659.88
gamma-valerolactone	1018.84
n-decanol	217.15
triethyl phosphate	242.14
4-methyl-2-pentanol	254.86
propionitrile	412.38
vinylene carbonate	501.12
1,1,2-trichlorotrifluoroethane	776.86
DMS	363.64
cumene	241.43
2-octanol	228.58
2-hexanone	519.71
octyl acetate	297.34
limonene	372.22
1,2-dimethoxyethane	984.42
ethyl orthosilicate	268.73
tributyl phosphate	208.28
diacetone alcohol	432.36
N,N-dimethylaniline	361.46
acrylonitrile	420.74
aniline	497.82
1,3-propanediol	324.71
bromobenzene	754.87
dibromomethane	1157.03
1,1,2,2-tetrachloroethane	1700.68
2-methyl-cyclohexyl acetate	431.03
tetrabutyl urea	230.18
diisobutyl methanol	248.34
2-phenylethanol	462.11
styrene	420.36
dioctyl adipate	327.5
dimethyl sulfate	206.65
ethyl butyrate	437.19
methyl lactate	175.64
butyl lactate	283.76
diethyl carbonate	324.23
propanediol butyl ether	373.65
triethyl orthoformate	382.74
p-tert-butyltoluene	245.2
methyl 4-tert-butylbenzoate	390.85
morpholine	1274.51
tert-butylamine	612.27
n-dodecanol	168.72
dimethoxymethane	364.35
ethylene carbonate	434.42
cyrene	386.91
2-ethoxyethyl acetate	488.82
2-ethylhexyl acetate	521.81
1,2,4-trichlorobenzene	812.91
4-methylpyridine	983.3
dibutyl ether	444.8
2,6-dimethyl-4-heptanol	248.34
DEF	507.52
dimethyl isosorbide	673.0
tetrachloroethylene	1132.82
eugenol	382.41
triacetin	494.96
span 80	467.95
1,4-butanediol	155.49
1,1-dichloroethane	1047.4
2-methyl-1-pentanol	434.35
methyl formate	223.24
2-methyl-1-butanol	467.68
n-decane	94.71
butyronitrile	541.15
3,7-dimethyl-1-octanol	341.6
1-chlorooctane	280.25
1-chlorotetradecane	119.54
n-nonane	93.71
undecane	65.26
tert-butylcyclohexane	174.93
cyclooctane	170.98
cyclopentanol	542.79
tetrahydropyran	1305.09
tert-amyl methyl ether	614.57
2,5,8-trioxanonane	682.99
1-hexene	530.9
2-isopropoxyethanol	401.71
2,2,2-trifluoroethanol	286.64
methyl butyrate	443.02

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