Molecular formula
C13H20S

SMILES
CCCCCCCC1=CC=C(C=C1)S

Fragrance
Meaty	70.13%
Sulfurous	68.44%
Roasted	57.46%
Fatty	48.75%
Burnt	46.93%
Savory	44.23%
Smoky	35.63%
Vegetable	30.29%
Coffee	28.87%
Spicy	28.85%

 

Flavor
Meaty	29.59%
Fatty	27.18%
Phenolic	23.99%
Mild	23.84%
Creosote	22.38%
Green	22.11%
Green bean	21.59%
Penetrating	21.5%
Spice	21.48%
Thymol	21.23%

 

Odor impact est.
Medium

XLogP3-AA
5.3

pKa est.
8.34 (weak base)

Molecular weight
208.36 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
301°C

Flash point

• 122.63 ˚C est.

• SCHEMBL1532911

4-Heptylbenzenethiol is commonly used as an odorant/fragrance ingredient in perfumery and personal care, and may also serve as an intermediate in the synthesis of specialty chemicals in industrial manufacturing; in polymer and coatings applications, it can participate in thiol-ene chemistry to form polymer networks or modify coating properties; it may be evaluated as a fragrance additive in household cleaning products; and it can function as a building block for further chemical development in research and formulation. Use is subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	995.59
methanol	438.31
isopropanol	710.81
water	0.0
ethyl acetate	2616.23
n-propanol	885.36
acetone	2764.46
n-butanol	850.61
acetonitrile	842.15
DMF	799.59
toluene	987.47
isobutanol	565.93
1,4-dioxane	3770.9
methyl acetate	1501.09
THF	3997.05
2-butanone	2623.19
n-pentanol	673.63
sec-butanol	765.76
n-hexane	297.86
ethylene glycol	37.21
NMP	455.39
cyclohexane	449.56
DMSO	1400.43
n-butyl acetate	2426.77
n-octanol	213.6
chloroform	2297.86
n-propyl acetate	1416.78
acetic acid	296.31
dichloromethane	2616.45
cyclohexanone	2206.34
propylene glycol	118.25
isopropyl acetate	1372.41
DMAc	785.48
2-ethoxyethanol	925.18
isopentanol	726.74
n-heptane	230.99
ethyl formate	499.2
1,2-dichloroethane	2667.34
n-hexanol	951.42
2-methoxyethanol	1186.57
isobutyl acetate	843.82
tetrachloromethane	343.07
n-pentyl acetate	652.67
transcutol	3891.98
n-heptanol	239.28
ethylbenzene	379.59
MIBK	975.84
2-propoxyethanol	1328.3
tert-butanol	910.72
MTBE	2640.09
2-butoxyethanol	460.16
propionic acid	312.39
o-xylene	338.26
formic acid	27.79
diethyl ether	4646.39
m-xylene	440.43
p-xylene	393.76
chlorobenzene	777.84
dimethyl carbonate	257.56
n-octane	66.24
formamide	72.59
cyclopentanone	1761.29
2-pentanone	2191.42
anisole	783.22
cyclopentyl methyl ether	1613.73
gamma-butyrolactone	1046.69
1-methoxy-2-propanol	879.12
pyridine	2063.88
3-pentanone	1555.13
furfural	712.51
n-dodecane	36.18
diethylene glycol	460.07
diisopropyl ether	806.73
tert-amyl alcohol	732.21
acetylacetone	1660.93
n-hexadecane	43.21
acetophenone	539.38
methyl propionate	1215.78
isopentyl acetate	1607.09
trichloroethylene	2922.62
n-nonanol	204.89
cyclohexanol	607.28
benzyl alcohol	364.38
2-ethylhexanol	591.14
isooctanol	215.31
dipropyl ether	2043.66
1,2-dichlorobenzene	562.96
ethyl lactate	215.86
propylene carbonate	565.13
n-methylformamide	244.73
2-pentanol	668.84
n-pentane	209.8
1-propoxy-2-propanol	1102.43
1-methoxy-2-propyl acetate	1279.12
2-(2-methoxypropoxy) propanol	447.38
mesitylene	258.08
ε-caprolactone	1307.91
p-cymene	217.71
epichlorohydrin	2318.76
1,1,1-trichloroethane	1703.51
2-aminoethanol	146.87
morpholine-4-carbaldehyde	988.04
sulfolane	934.14
2,2,4-trimethylpentane	79.97
2-methyltetrahydrofuran	2884.21
n-hexyl acetate	676.94
isooctane	77.68
2-(2-butoxyethoxy)ethanol	714.5
sec-butyl acetate	868.54
tert-butyl acetate	1354.49
decalin	135.43
glycerin	128.85
diglyme	1679.28
acrylic acid	167.36
isopropyl myristate	274.42
n-butyric acid	779.67
acetyl acetate	912.21
di(2-ethylhexyl) phthalate	173.49
ethyl propionate	913.22
nitromethane	699.86
1,2-diethoxyethane	3146.04
benzonitrile	476.08
trioctyl phosphate	135.0
1-bromopropane	2140.69
gamma-valerolactone	1704.66
n-decanol	155.56
triethyl phosphate	271.82
4-methyl-2-pentanol	322.76
propionitrile	735.75
vinylene carbonate	417.78
1,1,2-trichlorotrifluoroethane	716.93
DMS	529.46
cumene	203.47
2-octanol	161.14
2-hexanone	1561.87
octyl acetate	291.67
limonene	428.27
1,2-dimethoxyethane	2355.99
ethyl orthosilicate	316.07
tributyl phosphate	198.86
diacetone alcohol	791.33
N,N-dimethylaniline	341.02
acrylonitrile	535.48
aniline	586.59
1,3-propanediol	346.53
bromobenzene	1008.8
dibromomethane	2061.73
1,1,2,2-tetrachloroethane	2229.59
2-methyl-cyclohexyl acetate	566.21
tetrabutyl urea	245.51
diisobutyl methanol	325.1
2-phenylethanol	478.13
styrene	561.85
dioctyl adipate	342.35
dimethyl sulfate	300.29
ethyl butyrate	1281.44
methyl lactate	193.99
butyl lactate	285.63
diethyl carbonate	596.33
propanediol butyl ether	298.17
triethyl orthoformate	691.01
p-tert-butyltoluene	221.64
methyl 4-tert-butylbenzoate	298.42
morpholine	3905.59
tert-butylamine	646.73
n-dodecanol	125.01
dimethoxymethane	1510.96
ethylene carbonate	453.21
cyrene	289.13
2-ethoxyethyl acetate	1001.47
2-ethylhexyl acetate	1243.04
1,2,4-trichlorobenzene	622.81
4-methylpyridine	1648.06
dibutyl ether	1052.76
2,6-dimethyl-4-heptanol	325.1
DEF	1298.1
dimethyl isosorbide	765.29
tetrachloroethylene	1293.69
eugenol	283.72
triacetin	501.67
span 80	362.48
1,4-butanediol	122.74
1,1-dichloroethane	2190.26
2-methyl-1-pentanol	576.75
methyl formate	193.83
2-methyl-1-butanol	652.78
n-decane	69.03
butyronitrile	1015.61
3,7-dimethyl-1-octanol	300.34
1-chlorooctane	275.25
1-chlorotetradecane	99.75
n-nonane	77.14
undecane	46.49
tert-butylcyclohexane	121.34
cyclooctane	131.78
cyclopentanol	445.47
tetrahydropyran	4887.84
tert-amyl methyl ether	1264.66
2,5,8-trioxanonane	917.14
1-hexene	1231.73
2-isopropoxyethanol	677.54
2,2,2-trifluoroethanol	54.78
methyl butyrate	1181.23

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