Molecular formula
C8H9S-

SMILES
CC1=C(C(=CC=C1)C)[S-]

Fragrance
Phenolic	55.34%
Meaty	53.62%
Roasted	50.87%
Smoky	49.86%
Sulfurous	46.29%
Burnt	46.04%
Coffee	34.73%
Medicinal	31.61%
Spicy	30.97%
Leathery	30.93%

 

Flavor
Phenolic	46.03%
Meaty	40.01%
Medicinal	35.12%
Roasted	31.58%
Sulfurous	29.0%
Smoke	26.66%
Plastic	24.52%
Flat	23.99%
Coffee	23.71%
Burnt	23.45%

 

Odor impact est.
High

XLogP3-AA
2.8

pKa est.
6.15 (neutral)

Molecular weight
137.22 g/mol

Flash point

• 64.21 ˚C est.

2,6-Dimethylbenzenethiolate (CAS number: ) is the aryl thiolate derived from 2,6-dimethylbenzenethiol. It is commonly used as a nucleophilic building block for C–S bond formation in organic synthesis, enabling the introduction of aryl thioether functionalities. It can serve as a ligand in organometallic complexes used in catalytic processes (e.g., palladium- or copper-catalyzed reactions). It also acts as a surface-modifying agent for metal nanoparticles and as a component for self-assembled monolayers on gold, aiding dispersion, adhesion, and surface functionalization for electronics and corrosion protection. It is an intermediate in polymer and coating formulations to impart thiol functionality. And it may be used as a stabilizer for metal nanoparticles in solution or formulations, improving stability and preventing aggregation.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	237.12
methanol	255.17
isopropanol	140.12
water	0.71
ethyl acetate	413.38
n-propanol	203.47
acetone	427.2
n-butanol	202.18
acetonitrile	368.6
DMF	431.42
toluene	290.71
isobutanol	124.9
1,4-dioxane	1191.05
methyl acetate	332.15
THF	1275.83
2-butanone	362.36
n-pentanol	166.75
sec-butanol	129.23
n-hexane	99.96
ethylene glycol	38.46
NMP	586.69
cyclohexane	132.63
DMSO	424.99
n-butyl acetate	433.83
n-octanol	94.46
chloroform	769.06
n-propyl acetate	277.43
acetic acid	189.82
dichloromethane	869.21
cyclohexanone	686.28
propylene glycol	36.05
isopropyl acetate	235.2
DMAc	289.37
2-ethoxyethanol	270.22
isopentanol	157.48
n-heptane	96.63
ethyl formate	233.45
1,2-dichloroethane	638.83
n-hexanol	260.87
2-methoxyethanol	361.31
isobutyl acetate	180.17
tetrachloromethane	220.14
n-pentyl acetate	209.3
transcutol	761.71
n-heptanol	113.12
ethylbenzene	147.27
MIBK	228.12
2-propoxyethanol	436.66
tert-butanol	198.44
MTBE	295.42
2-butoxyethanol	208.81
propionic acid	151.97
o-xylene	149.14
formic acid	67.85
diethyl ether	573.72
m-xylene	178.18
p-xylene	157.44
chlorobenzene	390.43
dimethyl carbonate	163.23
n-octane	34.93
formamide	142.93
cyclopentanone	751.64
2-pentanone	377.22
anisole	352.81
cyclopentyl methyl ether	537.15
gamma-butyrolactone	797.05
1-methoxy-2-propanol	241.03
pyridine	592.47
3-pentanone	301.25
furfural	577.79
n-dodecane	21.22
diethylene glycol	231.9
diisopropyl ether	173.12
tert-amyl alcohol	156.18
acetylacetone	389.38
n-hexadecane	24.94
acetophenone	240.52
methyl propionate	293.76
isopentyl acetate	328.46
trichloroethylene	854.23
n-nonanol	95.58
cyclohexanol	202.25
benzyl alcohol	172.37
2-ethylhexanol	178.39
isooctanol	97.59
dipropyl ether	354.57
1,2-dichlorobenzene	330.68
ethyl lactate	89.31
propylene carbonate	342.05
n-methylformamide	232.96
2-pentanol	136.78
n-pentane	74.38
1-propoxy-2-propanol	278.44
1-methoxy-2-propyl acetate	357.45
2-(2-methoxypropoxy) propanol	204.55
mesitylene	120.65
ε-caprolactone	513.02
p-cymene	113.12
epichlorohydrin	903.43
1,1,1-trichloroethane	554.96
2-aminoethanol	79.96
morpholine-4-carbaldehyde	744.34
sulfolane	787.17
2,2,4-trimethylpentane	31.56
2-methyltetrahydrofuran	799.78
n-hexyl acetate	243.26
isooctane	31.87
2-(2-butoxyethoxy)ethanol	287.41
sec-butyl acetate	179.11
tert-butyl acetate	292.39
decalin	60.84
glycerin	61.56
diglyme	597.38
acrylic acid	134.41
isopropyl myristate	127.46
n-butyric acid	246.77
acetyl acetate	237.55
di(2-ethylhexyl) phthalate	101.15
ethyl propionate	251.17
nitromethane	445.64
1,2-diethoxyethane	516.05
benzonitrile	272.8
trioctyl phosphate	76.34
1-bromopropane	383.18
gamma-valerolactone	874.4
n-decanol	76.46
triethyl phosphate	145.3
4-methyl-2-pentanol	87.43
propionitrile	292.32
vinylene carbonate	342.58
1,1,2-trichlorotrifluoroethane	320.98
DMS	240.42
cumene	96.61
2-octanol	76.27
2-hexanone	296.55
octyl acetate	148.74
limonene	174.22
1,2-dimethoxyethane	574.46
ethyl orthosilicate	148.23
tributyl phosphate	105.88
diacetone alcohol	244.18
N,N-dimethylaniline	191.85
acrylonitrile	300.15
aniline	244.54
1,3-propanediol	139.29
bromobenzene	414.54
dibromomethane	605.37
1,1,2,2-tetrachloroethane	582.03
2-methyl-cyclohexyl acetate	227.47
tetrabutyl urea	132.35
diisobutyl methanol	110.37
2-phenylethanol	234.47
styrene	205.55
dioctyl adipate	160.08
dimethyl sulfate	215.98
ethyl butyrate	291.75
methyl lactate	99.38
butyl lactate	112.34
diethyl carbonate	198.51
propanediol butyl ether	110.82
triethyl orthoformate	210.13
p-tert-butyltoluene	116.21
methyl 4-tert-butylbenzoate	210.65
morpholine	912.42
tert-butylamine	141.92
n-dodecanol	63.02
dimethoxymethane	496.17
ethylene carbonate	309.74
cyrene	215.42
2-ethoxyethyl acetate	318.16
2-ethylhexyl acetate	295.25
1,2,4-trichlorobenzene	352.27
4-methylpyridine	530.6
dibutyl ether	215.43
2,6-dimethyl-4-heptanol	110.37
DEF	382.85
dimethyl isosorbide	463.95
tetrachloroethylene	441.14
eugenol	200.51
triacetin	199.03
span 80	177.08
1,4-butanediol	61.57
1,1-dichloroethane	479.43
2-methyl-1-pentanol	147.94
methyl formate	209.88
2-methyl-1-butanol	144.91
n-decane	35.36
butyronitrile	302.07
3,7-dimethyl-1-octanol	106.45
1-chlorooctane	116.34
1-chlorotetradecane	54.81
n-nonane	35.53
undecane	26.53
tert-butylcyclohexane	55.68
cyclooctane	59.97
cyclopentanol	216.32
tetrahydropyran	849.96
tert-amyl methyl ether	233.64
2,5,8-trioxanonane	429.93
1-hexene	207.96
2-isopropoxyethanol	195.8
2,2,2-trifluoroethanol	83.33
methyl butyrate	286.59

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