Molecular formula
C9H16OS

SMILES
CCCCCC(=S)OCC=C

Fragrance
Fruity	94.8%
Tropical	69.4%
Pineapple	58.08%
Cheesy	55.35%
Sulfurous	45.33%
Ripe	36.39%
Grape	28.92%
Green	27.16%
Sweet	24.0%
Dairy	23.92%

 

Flavor
Fruity	45.32%
Cheese	34.13%
Fatty	29.22%
Mushroom	29.21%
Tropical	27.41%
Pineapple	27.36%
Ethereal	25.23%
Oily	24.71%
Green	24.68%
Earthy	24.33%

 

Odor impact est.
Low

XLogP3-AA
3.3

pKa est.
9.99 (weak base)

Molecular weight
172.29 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Slow

Boiling point est.
240°C

Flash point

• 65.85 ˚C est.

• SCHEMBL18339132

O-prop-2-enyl hexanethioate is primarily used as a thioester synthesis intermediate, enabling acyl-transfer reactions in organic synthesis and serving as a building block for more complex thioester-containing compounds. In industry, it is commonly evaluated for fragrance-related applications as an allyl thioester with potential as a fragrance ingredient, and in polymer and materials science where thioester functionality supports controlled modification or crosslinking in coatings and adhesives. It can also function as a laboratory reagent and precursor in thioester chemistry research, including protecting-group strategies, and may be considered for specialty formulations in cosmetics or personal care, subject to applicable regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	539.21
methanol	400.39
isopropanol	419.69
water	0.06
ethyl acetate	775.17
n-propanol	417.27
acetone	1105.31
n-butanol	464.43
acetonitrile	549.12
DMF	767.94
toluene	543.06
isobutanol	318.84
1,4-dioxane	1221.42
methyl acetate	661.73
THF	1754.4
2-butanone	870.65
n-pentanol	395.27
sec-butanol	425.66
n-hexane	139.79
ethylene glycol	59.97
NMP	721.64
cyclohexane	387.09
DMSO	1262.07
n-butyl acetate	1063.63
n-octanol	283.08
chloroform	1776.43
n-propyl acetate	648.74
acetic acid	566.24
dichloromethane	1638.64
cyclohexanone	1278.06
propylene glycol	117.38
isopropyl acetate	466.72
DMAc	697.97
2-ethoxyethanol	481.81
isopentanol	434.91
n-heptane	148.9
ethyl formate	381.01
1,2-dichloroethane	1050.34
n-hexanol	574.42
2-methoxyethanol	575.23
isobutyl acetate	408.59
tetrachloromethane	299.56
n-pentyl acetate	485.1
transcutol	2349.34
n-heptanol	219.14
ethylbenzene	289.53
MIBK	408.1
2-propoxyethanol	705.84
tert-butanol	584.96
MTBE	705.73
2-butoxyethanol	382.59
propionic acid	327.4
o-xylene	311.99
formic acid	75.95
diethyl ether	790.96
m-xylene	341.19
p-xylene	391.27
chlorobenzene	651.15
dimethyl carbonate	146.53
n-octane	55.82
formamide	124.0
cyclopentanone	1148.65
2-pentanone	723.35
anisole	511.96
cyclopentyl methyl ether	741.08
gamma-butyrolactone	928.7
1-methoxy-2-propanol	469.8
pyridine	1082.92
3-pentanone	523.91
furfural	894.49
n-dodecane	47.98
diethylene glycol	393.51
diisopropyl ether	241.03
tert-amyl alcohol	499.62
acetylacetone	752.85
n-hexadecane	56.35
acetophenone	504.29
methyl propionate	423.03
isopentyl acetate	828.52
trichloroethylene	2045.95
n-nonanol	255.45
cyclohexanol	595.11
benzyl alcohol	370.92
2-ethylhexanol	403.88
isooctanol	194.41
dipropyl ether	564.92
1,2-dichlorobenzene	566.98
ethyl lactate	196.03
propylene carbonate	571.84
n-methylformamide	256.38
2-pentanol	362.64
n-pentane	115.84
1-propoxy-2-propanol	626.99
1-methoxy-2-propyl acetate	696.38
2-(2-methoxypropoxy) propanol	495.57
mesitylene	225.81
ε-caprolactone	879.84
p-cymene	240.63
epichlorohydrin	1199.28
1,1,1-trichloroethane	1237.9
2-aminoethanol	146.01
morpholine-4-carbaldehyde	822.74
sulfolane	1080.09
2,2,4-trimethylpentane	63.93
2-methyltetrahydrofuran	1295.77
n-hexyl acetate	647.74
isooctane	54.56
2-(2-butoxyethoxy)ethanol	669.93
sec-butyl acetate	419.17
tert-butyl acetate	520.71
decalin	128.33
glycerin	157.47
diglyme	1256.1
acrylic acid	257.2
isopropyl myristate	281.9
n-butyric acid	580.56
acetyl acetate	506.11
di(2-ethylhexyl) phthalate	233.3
ethyl propionate	408.62
nitromethane	871.7
1,2-diethoxyethane	1033.71
benzonitrile	605.75
trioctyl phosphate	168.9
1-bromopropane	771.52
gamma-valerolactone	1119.49
n-decanol	194.84
triethyl phosphate	245.63
4-methyl-2-pentanol	209.66
propionitrile	425.59
vinylene carbonate	501.01
1,1,2-trichlorotrifluoroethane	685.63
DMS	450.36
cumene	185.77
2-octanol	185.4
2-hexanone	689.88
octyl acetate	332.34
limonene	389.06
1,2-dimethoxyethane	1057.65
ethyl orthosilicate	251.49
tributyl phosphate	234.57
diacetone alcohol	481.78
N,N-dimethylaniline	330.73
acrylonitrile	474.73
aniline	413.89
1,3-propanediol	260.21
bromobenzene	784.66
dibromomethane	1206.63
1,1,2,2-tetrachloroethane	1550.16
2-methyl-cyclohexyl acetate	455.57
tetrabutyl urea	297.85
diisobutyl methanol	262.03
2-phenylethanol	422.59
styrene	401.37
dioctyl adipate	394.58
dimethyl sulfate	256.66
ethyl butyrate	606.9
methyl lactate	177.87
butyl lactate	324.65
diethyl carbonate	381.66
propanediol butyl ether	400.42
triethyl orthoformate	420.25
p-tert-butyltoluene	227.47
methyl 4-tert-butylbenzoate	367.01
morpholine	1261.87
tert-butylamine	404.33
n-dodecanol	159.54
dimethoxymethane	509.55
ethylene carbonate	434.92
cyrene	388.11
2-ethoxyethyl acetate	605.61
2-ethylhexyl acetate	665.68
1,2,4-trichlorobenzene	649.35
4-methylpyridine	1013.22
dibutyl ether	568.0
2,6-dimethyl-4-heptanol	262.03
DEF	627.63
dimethyl isosorbide	800.01
tetrachloroethylene	934.13
eugenol	376.42
triacetin	589.76
span 80	479.46
1,4-butanediol	136.15
1,1-dichloroethane	1157.34
2-methyl-1-pentanol	378.87
methyl formate	227.45
2-methyl-1-butanol	372.26
n-decane	79.78
butyronitrile	607.93
3,7-dimethyl-1-octanol	315.01
1-chlorooctane	278.06
1-chlorotetradecane	123.06
n-nonane	79.59
undecane	58.6
tert-butylcyclohexane	106.91
cyclooctane	108.76
cyclopentanol	486.1
tetrahydropyran	1532.74
tert-amyl methyl ether	478.05
2,5,8-trioxanonane	872.74
1-hexene	432.31
2-isopropoxyethanol	402.31
2,2,2-trifluoroethanol	116.29
methyl butyrate	595.24

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