Molecular formula
C9H18OS

SMILES
CCCCCCCC(=S)OC

Fragrance
Cheesy	58.16%
Sulfurous	49.07%
Tropical	47.89%
Fruity	45.56%
Fatty	38.77%
Green	37.62%
Dairy	35.57%
Vegetable	34.99%
Savory	31.07%
Cabbage	29.84%

 

Flavor
Fruity	64.06%
Waxy	59.31%
Green	55.96%
Floral	50.04%
Sweet	43.69%
Fresh	38.39%
Fatty	37.98%
Herbal	37.58%
Soapy	37.38%
Mushroom	37.1%

 

Odor impact est.
Low

XLogP3-AA
3.7

pKa est.
10.2 (weak base)

Molecular weight
174.31 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Slow

Boiling point est.
244°C

Flash point

• 68.76 ˚C est.

• methyl thiooctanoate
• methyl n-hexylthioacetate
• SCHEMBL9695051
• MXXJNDYFUIDKFH-UHFFFAOYSA-N

Methyl thiooctanoate is primarily used as an aroma compound and odorant with applications in perfumery and flavor formulations to impart fruity, tropical notes. It may also be used as a fragrance ingredient in cosmetics and personal care products, and as a scent component in household cleaners and air fresheners. In industrial manufacturing it can serve as an intermediate in the synthesis of other sulfur-containing esters, and in coatings and inks as a fragrance additive to improve scent profiles. Its use is typically formulation-dependent and subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	1508.3
methanol	1159.12
isopropanol	1261.67
water	0.06
ethyl acetate	2253.64
n-propanol	1292.07
acetone	3991.84
n-butanol	1190.83
acetonitrile	2022.75
DMF	2004.01
toluene	1135.59
isobutanol	880.14
1,4-dioxane	3797.44
methyl acetate	1769.59
THF	4285.55
2-butanone	2718.17
n-pentanol	797.55
sec-butanol	1107.43
n-hexane	170.35
ethylene glycol	163.12
NMP	1591.01
cyclohexane	649.39
DMSO	3570.18
n-butyl acetate	1783.72
n-octanol	338.21
chloroform	4664.35
n-propyl acetate	1330.53
acetic acid	1403.41
dichloromethane	4071.21
cyclohexanone	3944.17
propylene glycol	342.67
isopropyl acetate	1178.65
DMAc	1265.15
2-ethoxyethanol	1188.55
isopentanol	935.06
n-heptane	166.42
ethyl formate	939.72
1,2-dichloroethane	2996.58
n-hexanol	892.52
2-methoxyethanol	1759.37
isobutyl acetate	702.14
tetrachloromethane	932.58
n-pentyl acetate	823.28
transcutol	4776.23
n-heptanol	314.76
ethylbenzene	439.12
MIBK	904.13
2-propoxyethanol	1340.99
tert-butanol	1607.95
MTBE	1754.78
2-butoxyethanol	658.28
propionic acid	938.08
o-xylene	543.79
formic acid	222.09
diethyl ether	2362.63
m-xylene	611.88
p-xylene	579.54
chlorobenzene	1436.47
dimethyl carbonate	309.82
n-octane	54.06
formamide	409.37
cyclopentanone	3235.19
2-pentanone	2049.67
anisole	901.06
cyclopentyl methyl ether	1878.94
gamma-butyrolactone	2569.88
1-methoxy-2-propanol	1273.94
pyridine	2914.89
3-pentanone	1458.59
furfural	2154.41
n-dodecane	35.86
diethylene glycol	815.92
diisopropyl ether	493.47
tert-amyl alcohol	1154.24
acetylacetone	2002.61
n-hexadecane	44.31
acetophenone	786.16
methyl propionate	1142.23
isopentyl acetate	1309.33
trichloroethylene	5244.53
n-nonanol	298.05
cyclohexanol	1515.52
benzyl alcohol	672.39
2-ethylhexanol	552.77
isooctanol	272.96
dipropyl ether	1031.32
1,2-dichlorobenzene	1135.48
ethyl lactate	352.17
propylene carbonate	1280.22
n-methylformamide	833.93
2-pentanol	783.82
n-pentane	159.61
1-propoxy-2-propanol	1111.81
1-methoxy-2-propyl acetate	1261.14
2-(2-methoxypropoxy) propanol	696.46
mesitylene	360.13
ε-caprolactone	2245.0
p-cymene	292.22
epichlorohydrin	3201.51
1,1,1-trichloroethane	3464.48
2-aminoethanol	413.67
morpholine-4-carbaldehyde	1916.54
sulfolane	2774.8
2,2,4-trimethylpentane	71.38
2-methyltetrahydrofuran	3214.45
n-hexyl acetate	915.84
isooctane	63.13
2-(2-butoxyethoxy)ethanol	1012.9
sec-butyl acetate	799.26
tert-butyl acetate	1239.29
decalin	153.0
glycerin	407.73
diglyme	2143.8
acrylic acid	689.31
isopropyl myristate	347.51
n-butyric acid	1566.07
acetyl acetate	1189.65
di(2-ethylhexyl) phthalate	276.94
ethyl propionate	882.32
nitromethane	2555.62
1,2-diethoxyethane	2039.59
benzonitrile	1238.47
trioctyl phosphate	206.9
1-bromopropane	1802.21
gamma-valerolactone	3275.72
n-decanol	209.56
triethyl phosphate	357.69
4-methyl-2-pentanol	370.89
propionitrile	1364.76
vinylene carbonate	1115.15
1,1,2-trichlorotrifluoroethane	1922.39
DMS	706.16
cumene	244.19
2-octanol	246.92
2-hexanone	1352.33
octyl acetate	405.71
limonene	533.97
1,2-dimethoxyethane	2362.21
ethyl orthosilicate	369.94
tributyl phosphate	301.0
diacetone alcohol	1057.26
N,N-dimethylaniline	460.05
acrylonitrile	1471.42
aniline	1075.16
1,3-propanediol	775.49
bromobenzene	1680.28
dibromomethane	2960.59
1,1,2,2-tetrachloroethane	4119.52
2-methyl-cyclohexyl acetate	665.25
tetrabutyl urea	383.09
diisobutyl methanol	354.43
2-phenylethanol	648.82
styrene	658.99
dioctyl adipate	519.39
dimethyl sulfate	553.69
ethyl butyrate	1013.5
methyl lactate	381.36
butyl lactate	532.78
diethyl carbonate	593.06
propanediol butyl ether	662.61
triethyl orthoformate	660.89
p-tert-butyltoluene	295.7
methyl 4-tert-butylbenzoate	566.61
morpholine	4082.15
tert-butylamine	991.55
n-dodecanol	162.2
dimethoxymethane	1214.07
ethylene carbonate	1024.93
cyrene	579.3
2-ethoxyethyl acetate	1144.02
2-ethylhexyl acetate	1005.9
1,2,4-trichlorobenzene	1361.01
4-methylpyridine	2407.84
dibutyl ether	852.95
2,6-dimethyl-4-heptanol	354.43
DEF	1613.17
dimethyl isosorbide	1238.57
tetrachloroethylene	2599.55
eugenol	540.63
triacetin	897.74
span 80	687.06
1,4-butanediol	308.29
1,1-dichloroethane	3267.78
2-methyl-1-pentanol	613.98
methyl formate	655.92
2-methyl-1-butanol	810.34
n-decane	70.57
butyronitrile	1557.4
3,7-dimethyl-1-octanol	391.64
1-chlorooctane	347.85
1-chlorotetradecane	123.18
n-nonane	76.05
undecane	47.16
tert-butylcyclohexane	118.57
cyclooctane	148.05
cyclopentanol	1324.69
tetrahydropyran	4531.77
tert-amyl methyl ether	991.43
2,5,8-trioxanonane	1306.25
1-hexene	699.19
2-isopropoxyethanol	812.42
2,2,2-trifluoroethanol	331.17
methyl butyrate	1295.63

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