Molecular formula
C9H18OS

SMILES
CC(C)CC(=O)C(C(C)C)S

Fragrance
Green	67.4%
Grapefruit	65.15%
Citrus	42.21%
Mint	36.63%
Herbal	36.16%
Floral	36.08%
Black currant	33.04%
Sulfurous	31.35%
Vegetable	28.12%
Meaty	27.8%

 

Flavor
Sulfurous	25.45%
Sulfury	23.04%
Fruity	22.07%
Acrid	21.15%
Roasted	20.66%
Yeasty	20.19%
Bloody	19.81%
Onion	19.78%
Glue	19.78%
Catty	19.55%

 

Odor impact est.
High

XLogP3-AA
2.9

pKa est.
6.44 (neutral)

Molecular weight
174.31 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Moderately fast

Boiling point est.
210°C

Flash point

• 73.54 ˚C est.

• SCHEMBL11238904
• SZGKUQJJUGEVCF-UHFFFAOYSA-N
• 3-mercapto-2,6-dimethyl-4-heptanone
• 3-mercapto-2,6--dimethyl-4-heptanone

3-Mercapto-2,6-dimethyl-4-heptanone is a sulfur-containing ketone whose thiol group contributes a distinctive odor profile. In industry, it is commonly evaluated for use as a fragrance ingredient or chemical intermediate. Common applications include as an odorant in perfumery/fragrance; as a scent additive in cosmetics and personal care; as an intermediate in the synthesis of thiol-containing compounds or related fragrance chemicals; as a precursor for polymers/plastics or specialty coatings to introduce thiol functionality; and as a specialty additive in coatings or inks to modify odor or reactivity.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	318.03
methanol	330.59
isopropanol	391.83
water	2.41
ethyl acetate	154.44
n-propanol	312.07
acetone	360.8
n-butanol	289.96
acetonitrile	249.34
DMF	385.03
toluene	166.17
isobutanol	270.45
1,4-dioxane	507.39
methyl acetate	205.37
THF	793.55
2-butanone	296.32
n-pentanol	218.1
sec-butanol	346.07
n-hexane	84.13
ethylene glycol	70.58
NMP	568.34
cyclohexane	178.69
DMSO	317.53
n-butyl acetate	248.14
n-octanol	216.02
chloroform	1120.09
n-propyl acetate	154.07
acetic acid	367.12
dichloromethane	652.32
cyclohexanone	632.51
propylene glycol	147.31
isopropyl acetate	121.09
DMAc	322.76
2-ethoxyethanol	167.77
isopentanol	233.31
n-heptane	76.14
ethyl formate	170.42
1,2-dichloroethane	313.12
n-hexanol	319.6
2-methoxyethanol	284.68
isobutyl acetate	128.05
tetrachloromethane	197.5
n-pentyl acetate	179.37
transcutol	419.83
n-heptanol	182.75
ethylbenzene	138.98
MIBK	143.53
2-propoxyethanol	285.27
tert-butanol	411.29
MTBE	225.14
2-butoxyethanol	198.57
propionic acid	271.31
o-xylene	143.68
formic acid	86.37
diethyl ether	173.49
m-xylene	130.08
p-xylene	213.48
chlorobenzene	284.23
dimethyl carbonate	62.37
n-octane	36.83
formamide	97.42
cyclopentanone	650.34
2-pentanone	206.45
anisole	184.22
cyclopentyl methyl ether	286.62
gamma-butyrolactone	592.66
1-methoxy-2-propanol	238.02
pyridine	457.06
3-pentanone	160.92
furfural	495.56
n-dodecane	29.48
diethylene glycol	217.39
diisopropyl ether	72.36
tert-amyl alcohol	308.82
acetylacetone	218.23
n-hexadecane	33.93
acetophenone	205.53
methyl propionate	135.32
isopentyl acetate	249.32
trichloroethylene	731.41
n-nonanol	177.19
cyclohexanol	414.89
benzyl alcohol	205.31
2-ethylhexanol	210.18
isooctanol	150.89
dipropyl ether	154.39
1,2-dichlorobenzene	265.32
ethyl lactate	109.76
propylene carbonate	353.58
n-methylformamide	177.7
2-pentanol	215.14
n-pentane	72.28
1-propoxy-2-propanol	249.78
1-methoxy-2-propyl acetate	188.58
2-(2-methoxypropoxy) propanol	199.17
mesitylene	94.9
ε-caprolactone	435.86
p-cymene	126.53
epichlorohydrin	459.95
1,1,1-trichloroethane	470.0
2-aminoethanol	154.25
morpholine-4-carbaldehyde	406.01
sulfolane	664.85
2,2,4-trimethylpentane	38.86
2-methyltetrahydrofuran	524.31
n-hexyl acetate	284.52
isooctane	29.79
2-(2-butoxyethoxy)ethanol	244.86
sec-butyl acetate	112.36
tert-butyl acetate	157.84
decalin	68.83
glycerin	155.6
diglyme	349.82
acrylic acid	244.02
isopropyl myristate	126.68
n-butyric acid	331.84
acetyl acetate	125.5
di(2-ethylhexyl) phthalate	129.0
ethyl propionate	115.05
nitromethane	362.36
1,2-diethoxyethane	164.26
benzonitrile	311.89
trioctyl phosphate	103.94
1-bromopropane	258.85
gamma-valerolactone	608.02
n-decanol	131.86
triethyl phosphate	107.72
4-methyl-2-pentanol	117.15
propionitrile	234.59
vinylene carbonate	310.12
1,1,2-trichlorotrifluoroethane	362.01
DMS	159.86
cumene	106.56
2-octanol	169.56
2-hexanone	213.62
octyl acetate	158.86
limonene	178.39
1,2-dimethoxyethane	308.28
ethyl orthosilicate	104.0
tributyl phosphate	114.34
diacetone alcohol	208.37
N,N-dimethylaniline	145.75
acrylonitrile	254.47
aniline	219.15
1,3-propanediol	213.9
bromobenzene	283.24
dibromomethane	511.14
1,1,2,2-tetrachloroethane	648.56
2-methyl-cyclohexyl acetate	210.31
tetrabutyl urea	149.95
diisobutyl methanol	131.01
2-phenylethanol	235.5
styrene	158.41
dioctyl adipate	164.27
dimethyl sulfate	116.85
ethyl butyrate	165.26
methyl lactate	109.55
butyl lactate	169.9
diethyl carbonate	124.28
propanediol butyl ether	239.25
triethyl orthoformate	137.86
p-tert-butyltoluene	122.47
methyl 4-tert-butylbenzoate	216.78
morpholine	523.52
tert-butylamine	283.08
n-dodecanol	103.97
dimethoxymethane	164.16
ethylene carbonate	240.0
cyrene	232.14
2-ethoxyethyl acetate	167.25
2-ethylhexyl acetate	198.73
1,2,4-trichlorobenzene	344.36
4-methylpyridine	419.35
dibutyl ether	163.11
2,6-dimethyl-4-heptanol	131.01
DEF	182.09
dimethyl isosorbide	324.56
tetrachloroethylene	406.71
eugenol	201.37
triacetin	217.54
span 80	240.2
1,4-butanediol	111.8
1,1-dichloroethane	432.89
2-methyl-1-pentanol	194.09
methyl formate	149.72
2-methyl-1-butanol	240.32
n-decane	52.25
butyronitrile	262.1
3,7-dimethyl-1-octanol	180.91
1-chlorooctane	151.0
1-chlorotetradecane	62.98
n-nonane	54.5
undecane	38.19
tert-butylcyclohexane	60.88
cyclooctane	51.49
cyclopentanol	474.76
tetrahydropyran	569.04
tert-amyl methyl ether	161.8
2,5,8-trioxanonane	274.54
1-hexene	190.28
2-isopropoxyethanol	143.19
2,2,2-trifluoroethanol	125.94
methyl butyrate	176.76

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