Molecular formula
C9H18OS

SMILES
CCC(C)C(=S)OCC(C)C

Fragrance
Fruity	86.22%
Sulfurous	79.46%
Tropical	76.95%
Cheesy	67.78%
Ripe	43.47%
Vegetable	35.09%
Dairy	30.96%
Fermented	29.85%
Creamy	29.15%
Pineapple	28.24%

 

Flavor
Fruity	73.28%
Green	63.49%
Sweet	46.52%
Tropical	45.55%
Berry	39.28%
Apple	36.62%
Pineapple	34.37%
Herbal	27.39%
Ripe	25.95%
Cheese	24.94%

 

Odor impact est.
Low

XLogP3-AA
3.4

pKa est.
10.61 (weak base)

Molecular weight
174.31 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Moderate

Boiling point est.
212°C

Flash point

• 53.95 ˚C est.

O-(2-methylpropyl) 2-methylbutanethioate is an O-alkyl thioester that can function as a reactive intermediate in organic synthesis, particularly as an acyl-transfer reagent and a building block for related thioesters and esters. In industry, it may be evaluated for fragrance and cosmetic applications as an odorant intermediate or aroma precursor, and likewise for flavor chemistry as a precursor to aroma-active compounds. It may also be used in specialty chemical formulations as a reactive component in coatings, inks or polymer synthesis, or as a synthesis intermediate for more complex downstream products. Any use would be subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	720.75
methanol	519.41
isopropanol	791.44
water	0.59
ethyl acetate	931.21
n-propanol	721.81
acetone	1294.23
n-butanol	850.26
acetonitrile	1033.63
DMF	879.87
toluene	982.56
isobutanol	696.75
1,4-dioxane	1570.0
methyl acetate	979.02
THF	2170.83
2-butanone	1256.57
n-pentanol	726.68
sec-butanol	920.3
n-hexane	383.97
ethylene glycol	85.08
NMP	1139.22
cyclohexane	708.65
DMSO	839.59
n-butyl acetate	1652.25
n-octanol	803.77
chloroform	4428.5
n-propyl acetate	989.31
acetic acid	883.81
dichloromethane	3052.1
cyclohexanone	1980.74
propylene glycol	181.35
isopropyl acetate	674.5
DMAc	924.47
2-ethoxyethanol	704.46
isopentanol	854.58
n-heptane	388.46
ethyl formate	719.99
1,2-dichloroethane	1617.19
n-hexanol	1072.47
2-methoxyethanol	744.78
isobutyl acetate	690.05
tetrachloromethane	971.05
n-pentyl acetate	996.63
transcutol	2099.87
n-heptanol	642.85
ethylbenzene	742.38
MIBK	643.29
2-propoxyethanol	921.12
tert-butanol	1070.69
MTBE	1140.43
2-butoxyethanol	795.51
propionic acid	629.82
o-xylene	673.75
formic acid	144.63
diethyl ether	923.01
m-xylene	656.37
p-xylene	1108.61
chlorobenzene	1330.83
dimethyl carbonate	217.21
n-octane	183.83
formamide	216.37
cyclopentanone	1800.54
2-pentanone	1001.97
anisole	981.75
cyclopentyl methyl ether	1039.63
gamma-butyrolactone	1555.8
1-methoxy-2-propanol	619.71
pyridine	1830.86
3-pentanone	734.7
furfural	1580.84
n-dodecane	135.53
diethylene glycol	455.96
diisopropyl ether	408.67
tert-amyl alcohol	1049.01
acetylacetone	890.35
n-hexadecane	156.07
acetophenone	1000.83
methyl propionate	563.1
isopentyl acetate	1397.56
trichloroethylene	3669.68
n-nonanol	667.05
cyclohexanol	1108.38
benzyl alcohol	783.58
2-ethylhexanol	868.58
isooctanol	572.22
dipropyl ether	893.61
1,2-dichlorobenzene	1192.71
ethyl lactate	338.26
propylene carbonate	1111.3
n-methylformamide	419.86
2-pentanol	707.05
n-pentane	300.49
1-propoxy-2-propanol	901.48
1-methoxy-2-propyl acetate	827.94
2-(2-methoxypropoxy) propanol	668.86
mesitylene	473.79
ε-caprolactone	1607.92
p-cymene	594.01
epichlorohydrin	1776.56
1,1,1-trichloroethane	2435.76
2-aminoethanol	222.25
morpholine-4-carbaldehyde	1147.66
sulfolane	1577.65
2,2,4-trimethylpentane	188.1
2-methyltetrahydrofuran	1998.05
n-hexyl acetate	1293.16
isooctane	148.78
2-(2-butoxyethoxy)ethanol	888.04
sec-butyl acetate	687.92
tert-butyl acetate	757.36
decalin	314.9
glycerin	202.14
diglyme	1676.0
acrylic acid	526.42
isopropyl myristate	547.13
n-butyric acid	1017.6
acetyl acetate	687.09
di(2-ethylhexyl) phthalate	442.01
ethyl propionate	664.19
nitromethane	1234.03
1,2-diethoxyethane	1140.77
benzonitrile	1449.11
trioctyl phosphate	342.55
1-bromopropane	1287.59
gamma-valerolactone	1832.44
n-decanol	476.08
triethyl phosphate	434.3
4-methyl-2-pentanol	440.65
propionitrile	868.36
vinylene carbonate	1018.42
1,1,2-trichlorotrifluoroethane	1090.29
DMS	589.69
cumene	498.27
2-octanol	607.11
2-hexanone	1200.92
octyl acetate	654.33
limonene	824.06
1,2-dimethoxyethane	1442.53
ethyl orthosilicate	455.11
tributyl phosphate	431.61
diacetone alcohol	671.86
N,N-dimethylaniline	650.04
acrylonitrile	919.58
aniline	785.04
1,3-propanediol	447.0
bromobenzene	1626.43
dibromomethane	2415.46
1,1,2,2-tetrachloroethane	2774.78
2-methyl-cyclohexyl acetate	866.15
tetrabutyl urea	507.18
diisobutyl methanol	512.79
2-phenylethanol	839.72
styrene	907.58
dioctyl adipate	698.23
dimethyl sulfate	325.23
ethyl butyrate	1022.18
methyl lactate	259.1
butyl lactate	601.99
diethyl carbonate	687.91
propanediol butyl ether	728.64
triethyl orthoformate	694.79
p-tert-butyltoluene	566.01
methyl 4-tert-butylbenzoate	733.3
morpholine	1567.57
tert-butylamine	866.96
n-dodecanol	373.9
dimethoxymethane	509.19
ethylene carbonate	832.55
cyrene	612.44
2-ethoxyethyl acetate	891.57
2-ethylhexyl acetate	1206.43
1,2,4-trichlorobenzene	1437.28
4-methylpyridine	1946.01
dibutyl ether	996.12
2,6-dimethyl-4-heptanol	512.79
DEF	828.55
dimethyl isosorbide	1086.42
tetrachloroethylene	1788.54
eugenol	686.07
triacetin	909.41
span 80	767.43
1,4-butanediol	249.89
1,1-dichloroethane	2084.82
2-methyl-1-pentanol	773.46
methyl formate	382.46
2-methyl-1-butanol	816.49
n-decane	243.88
butyronitrile	1248.52
3,7-dimethyl-1-octanol	745.62
1-chlorooctane	729.96
1-chlorotetradecane	290.53
n-nonane	263.21
undecane	173.34
tert-butylcyclohexane	277.43
cyclooctane	253.08
cyclopentanol	1033.48
tetrahydropyran	1999.4
tert-amyl methyl ether	829.03
2,5,8-trioxanonane	1037.2
1-hexene	961.05
2-isopropoxyethanol	620.61
2,2,2-trifluoroethanol	253.79
methyl butyrate	1061.99

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