Công thức phân tử
C12H22OS

SMILES
CC(C)CC(=O)C(C(C)C)SCC=C

Hương thơm
Hoa	77.07%
Bưởi	69.94%
Cam chanh	66.22%
Xanh	56.33%
Thảo mộc	44.2%
Cay	42.15%
Gỗ	40.87%
Trái cây	37.96%
Hoa hồng	36.21%
Lý chua đen	34.49%

 

Hương vị
Sulfurous	30.28%
Onion	27.72%
Green	23.94%
Cooked	23.51%
Sulfury	22.33%
Metallic	21.91%
Roasted	21.31%
Acrid	20.9%
Bloody	20.11%
Matches	19.95%

 

Cường độ mùi ước lượng
Trung bình

XLogP3-AA
3.9

pKa ước lượng
6.5 (trung tính)

Khối lượng phân tử
214.37 g/mol

Áp suất hơi ước lượng

• hPa @ 20°C
• hPa @ 25°C

Tốc độ bay hơi
Chậm

Điểm sôi ước lượng
253°C

Điểm chớp cháy

• 105.81 ˚C ước lượng

• SCHEMBL9793517
• RSXXYWBATLMJJG-UHFFFAOYSA-N
• 3-allylthio-2,6-dimethyl-4-heptanone

3-Allylthio-2,6-dimethyl-4-heptanone được sử dụng như một chất trung gian hương liệu hoặc odorant trong ngành nước hoa, và có thể là thành phần hương trong mỹ phẩm và các sản phẩm chăm sóc cá nhân; là một chất trung gian trong tổng hợp hữu cơ cho sản xuất công nghiệp; nhóm allyl cho phép nó đóng vai trò như một building block cho hợp chất sunfur và polymer đặc thù trong hóa học vật liệu; có thể được đánh giá cho ứng dụng trong các sản phẩm gia dụng và phát triển công thức liên quan.

gpt-5-nano

Dung môi	Độ tan (g/L)
ethanol	1667.09
methanol	1258.54
isopropanol	1765.36
water	0.97
ethyl acetate	1184.77
n-propanol	1514.19
acetone	2373.37
n-butanol	1565.31
acetonitrile	1377.7
DMF	2224.64
toluene	1483.37
isobutanol	1315.31
1,4-dioxane	2554.56
methyl acetate	1161.26
THF	4927.07
2-butanone	1726.11
n-pentanol	1082.54
sec-butanol	1547.24
n-hexane	502.37
ethylene glycol	187.87
NMP	2849.41
cyclohexane	1609.67
DMSO	1769.32
n-butyl acetate	1567.93
n-octanol	929.0
chloroform	5512.27
n-propyl acetate	932.22
acetic acid	1370.4
dichloromethane	3721.97
cyclohexanone	4615.54
propylene glycol	480.64
isopropyl acetate	838.61
DMAc	1403.96
2-ethoxyethanol	724.99
isopentanol	1236.57
n-heptane	515.9
ethyl formate	1018.54
1,2-dichloroethane	2145.15
n-hexanol	1643.38
2-methoxyethanol	1219.42
isobutyl acetate	670.56
tetrachloromethane	945.12
n-pentyl acetate	1100.51
transcutol	2080.79
n-heptanol	753.65
ethylbenzene	792.36
MIBK	918.14
2-propoxyethanol	1342.08
tert-butanol	1711.96
MTBE	1305.48
2-butoxyethanol	797.41
propionic acid	1131.24
o-xylene	807.55
formic acid	268.38
diethyl ether	1245.58
m-xylene	934.62
p-xylene	1069.82
chlorobenzene	2032.46
dimethyl carbonate	347.62
n-octane	194.41
formamide	351.01
cyclopentanone	4076.6
2-pentanone	1608.74
anisole	937.31
cyclopentyl methyl ether	2229.65
gamma-butyrolactone	3411.19
1-methoxy-2-propanol	1129.36
pyridine	3055.92
3-pentanone	1032.65
furfural	2602.61
n-dodecane	122.02
diethylene glycol	681.25
diisopropyl ether	460.8
tert-amyl alcohol	1355.85
acetylacetone	1326.77
n-hexadecane	145.65
acetophenone	1019.11
methyl propionate	888.09
isopentyl acetate	1378.69
trichloroethylene	4446.31
n-nonanol	760.04
cyclohexanol	2639.49
benzyl alcohol	955.7
2-ethylhexanol	1031.64
isooctanol	604.61
dipropyl ether	982.74
1,2-dichlorobenzene	1512.15
ethyl lactate	401.11
propylene carbonate	2064.99
n-methylformamide	954.42
2-pentanol	1186.14
n-pentane	479.91
1-propoxy-2-propanol	1159.79
1-methoxy-2-propyl acetate	1005.57
2-(2-methoxypropoxy) propanol	698.13
mesitylene	592.84
ε-caprolactone	2916.2
p-cymene	613.86
epichlorohydrin	3068.44
1,1,1-trichloroethane	2712.46
2-aminoethanol	488.83
morpholine-4-carbaldehyde	1981.61
sulfolane	3421.16
2,2,4-trimethylpentane	174.97
2-methyltetrahydrofuran	3637.92
n-hexyl acetate	1650.95
isooctane	152.09
2-(2-butoxyethoxy)ethanol	976.94
sec-butyl acetate	630.54
tert-butyl acetate	919.18
decalin	376.3
glycerin	444.66
diglyme	1561.4
acrylic acid	901.68
isopropyl myristate	577.76
n-butyric acid	1830.03
acetyl acetate	721.55
di(2-ethylhexyl) phthalate	502.29
ethyl propionate	645.96
nitromethane	1759.84
1,2-diethoxyethane	1014.5
benzonitrile	1783.3
trioctyl phosphate	409.55
1-bromopropane	1696.56
gamma-valerolactone	3865.1
n-decanol	541.83
triethyl phosphate	404.89
4-methyl-2-pentanol	599.14
propionitrile	1229.21
vinylene carbonate	1813.19
1,1,2-trichlorotrifluoroethane	1676.74
DMS	698.6
cumene	488.78
2-octanol	714.57
2-hexanone	1233.57
octyl acetate	754.21
limonene	1003.31
1,2-dimethoxyethane	1424.28
ethyl orthosilicate	406.48
tributyl phosphate	480.96
diacetone alcohol	1014.86
N,N-dimethylaniline	655.53
acrylonitrile	1229.49
aniline	1403.32
1,3-propanediol	785.47
bromobenzene	2165.26
dibromomethane	2956.28
1,1,2,2-tetrachloroethane	3625.68
2-methyl-cyclohexyl acetate	976.06
tetrabutyl urea	666.75
diisobutyl methanol	598.99
2-phenylethanol	1114.98
styrene	970.58
dioctyl adipate	767.07
dimethyl sulfate	533.54
ethyl butyrate	939.63
methyl lactate	451.0
butyl lactate	810.52
diethyl carbonate	590.99
propanediol butyl ether	999.31
triethyl orthoformate	678.75
p-tert-butyltoluene	580.92
methyl 4-tert-butylbenzoate	882.0
morpholine	3042.71
tert-butylamine	1214.13
n-dodecanol	404.14
dimethoxymethane	987.83
ethylene carbonate	1514.31
cyrene	801.48
2-ethoxyethyl acetate	917.51
2-ethylhexyl acetate	1121.04
1,2,4-trichlorobenzene	1770.49
4-methylpyridine	3172.07
dibutyl ether	1010.76
2,6-dimethyl-4-heptanol	598.99
DEF	1255.04
dimethyl isosorbide	1400.4
tetrachloroethylene	2281.0
eugenol	764.56
triacetin	976.37
span 80	938.08
1,4-butanediol	364.65
1,1-dichloroethane	2644.27
2-methyl-1-pentanol	894.93
methyl formate	809.52
2-methyl-1-butanol	1205.8
n-decane	245.61
butyronitrile	1864.21
3,7-dimethyl-1-octanol	775.38
1-chlorooctane	784.66
1-chlorotetradecane	289.14
n-nonane	267.29
undecane	165.66
tert-butylcyclohexane	286.03
cyclooctane	407.34
cyclopentanol	2364.44
tetrahydropyran	4256.93
tert-amyl methyl ether	933.38
2,5,8-trioxanonane	1047.36
1-hexene	1212.09
2-isopropoxyethanol	597.49
2,2,2-trifluoroethanol	407.41
methyl butyrate	1067.26

Scent© AI