Molecular formula
C16H20N2O9S2

SMILES
C1=CC=C2C(=C1)C(=CN2)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O

Safety labels

Fragrance
Odorless	78.43%
Savory	31.55%
Meaty	30.07%
Cooked	26.52%
Roasted	21.56%
Sulfurous	18.53%
Milky	14.47%
Bitter	13.75%
Beefy	13.43%
Burnt	13.24%

 

Flavor
Bitter	94.33%
Odorless	30.71%
Bland	29.62%
Sweet-like	21.38%
Cedarleaf	19.67%
Nitrile	19.48%
Gooseberry	17.96%
Very strong	17.94%
Heather	17.94%
Broom	17.87%

 

Odor impact est.
Low

XLogP3-AA
-0.1

pKa est.
5.88 (weak acid)

Molecular weight
448.5 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
2126°C

Melting point expt.

• 149 - 150 °C

Flash point

• 291.7 ˚C est.

• RefChem:1093238
• Npc65680
• Glucobrassicine
• indolylmethyl glucosinolate
• SCHEMBL30530331
• DNDNWOWHUWNBCK-LDADJPATSA-N
• 1-S-[(1E)-2-(1H-Indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranose #
• Glucobrassicin

Npc65680 is used as a solvent and processing aid in industrial manufacturing; may serve as an intermediate in organic synthesis; commonly evaluated as an additive in coatings, inks, and adhesives formulations; may function as a plasticizer or stabilizer in polymer processing; can act as a cleaning or degreasing agent in manufacturing and facilities maintenance; in fragrance and cosmetics domains, may be considered as a fragrance material or odorant precursor.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	1.64
methanol	4.53
isopropanol	0.78
water	1.32
ethyl acetate	0.14
n-propanol	1.11
acetone	2.31
n-butanol	0.52
acetonitrile	0.37
DMF	37.67
toluene	0.02
isobutanol	0.35
1,4-dioxane	0.55
methyl acetate	0.41
THF	2.02
2-butanone	1.06
n-pentanol	0.27
sec-butanol	0.54
n-hexane	0.01
ethylene glycol	11.1
NMP	20.06
cyclohexane	0.01
DMSO	29.95
n-butyl acetate	0.12
n-octanol	0.24
chloroform	0.03
n-propyl acetate	0.13
acetic acid	9.04
dichloromethane	0.03
cyclohexanone	0.86
propylene glycol	10.44
isopropyl acetate	0.09
DMAc	29.55
2-ethoxyethanol	6.26
isopentanol	0.22
n-heptane	0.02
ethyl formate	0.39
1,2-dichloroethane	0.04
n-hexanol	0.21
2-methoxyethanol	22.21
isobutyl acetate	0.05
tetrachloromethane	0.01
n-pentyl acetate	0.24
transcutol	6.37
n-heptanol	0.38
ethylbenzene	0.01
MIBK	0.17
2-propoxyethanol	3.51
tert-butanol	0.37
MTBE	0.07
2-butoxyethanol	2.89
propionic acid	1.57
o-xylene	0.02
formic acid	36.27
diethyl ether	0.14
m-xylene	0.02
p-xylene	0.02
chlorobenzene	0.01
dimethyl carbonate	0.64
n-octane	0.01
formamide	45.7
cyclopentanone	2.68
2-pentanone	0.53
anisole	0.06
cyclopentyl methyl ether	0.23
gamma-butyrolactone	2.44
1-methoxy-2-propanol	8.61
pyridine	0.43
3-pentanone	0.39
furfural	2.4
n-dodecane	0.01
diethylene glycol	9.04
diisopropyl ether	0.02
tert-amyl alcohol	0.32
acetylacetone	0.86
n-hexadecane	0.01
acetophenone	0.18
methyl propionate	0.47
isopentyl acetate	0.09
trichloroethylene	0.09
n-nonanol	0.26
cyclohexanol	0.25
benzyl alcohol	0.21
2-ethylhexanol	0.08
isooctanol	0.19
dipropyl ether	0.16
1,2-dichlorobenzene	0.01
ethyl lactate	0.69
propylene carbonate	0.43
n-methylformamide	12.98
2-pentanol	0.22
n-pentane	0.01
1-propoxy-2-propanol	1.63
1-methoxy-2-propyl acetate	0.36
2-(2-methoxypropoxy) propanol	2.05
mesitylene	0.01
ε-caprolactone	0.65
p-cymene	0.02
epichlorohydrin	0.74
1,1,1-trichloroethane	0.01
2-aminoethanol	9.57
morpholine-4-carbaldehyde	10.76
sulfolane	7.54
2,2,4-trimethylpentane	0.0
2-methyltetrahydrofuran	0.37
n-hexyl acetate	0.22
isooctane	0.0
2-(2-butoxyethoxy)ethanol	3.48
sec-butyl acetate	0.06
tert-butyl acetate	0.11
decalin	0.0
glycerin	36.73
diglyme	4.98
acrylic acid	3.37
isopropyl myristate	0.08
n-butyric acid	0.77
acetyl acetate	0.09
di(2-ethylhexyl) phthalate	0.18
ethyl propionate	0.12
nitromethane	10.35
1,2-diethoxyethane	0.37
benzonitrile	0.08
trioctyl phosphate	0.14
1-bromopropane	0.02
gamma-valerolactone	6.27
n-decanol	0.18
triethyl phosphate	0.1
4-methyl-2-pentanol	0.07
propionitrile	0.2
vinylene carbonate	0.37
1,1,2-trichlorotrifluoroethane	3.86
DMS	0.21
cumene	0.01
2-octanol	0.18
2-hexanone	0.24
octyl acetate	0.18
limonene	0.03
1,2-dimethoxyethane	2.78
ethyl orthosilicate	0.09
tributyl phosphate	0.11
diacetone alcohol	1.08
N,N-dimethylaniline	0.08
acrylonitrile	0.51
aniline	0.09
1,3-propanediol	6.71
bromobenzene	0.01
dibromomethane	0.02
1,1,2,2-tetrachloroethane	0.08
2-methyl-cyclohexyl acetate	0.11
tetrabutyl urea	0.43
diisobutyl methanol	0.04
2-phenylethanol	0.19
styrene	0.01
dioctyl adipate	0.19
dimethyl sulfate	1.63
ethyl butyrate	0.13
methyl lactate	2.85
butyl lactate	0.76
diethyl carbonate	0.08
propanediol butyl ether	3.52
triethyl orthoformate	0.16
p-tert-butyltoluene	0.02
methyl 4-tert-butylbenzoate	0.53
morpholine	1.48
tert-butylamine	0.07
n-dodecanol	0.12
dimethoxymethane	4.48
ethylene carbonate	0.22
cyrene	3.11
2-ethoxyethyl acetate	0.51
2-ethylhexyl acetate	0.06
1,2,4-trichlorobenzene	0.02
4-methylpyridine	0.16
dibutyl ether	0.11
2,6-dimethyl-4-heptanol	0.04
DEF	1.34
dimethyl isosorbide	1.91
tetrachloroethylene	0.08
eugenol	1.12
triacetin	0.53
span 80	1.6
1,4-butanediol	2.22
1,1-dichloroethane	0.02
2-methyl-1-pentanol	0.13
methyl formate	5.43
2-methyl-1-butanol	0.28
n-decane	0.02
butyronitrile	0.14
3,7-dimethyl-1-octanol	0.09
1-chlorooctane	0.04
1-chlorotetradecane	0.02
n-nonane	0.01
undecane	0.01
tert-butylcyclohexane	0.0
cyclooctane	0.01
cyclopentanol	0.65
tetrahydropyran	0.26
tert-amyl methyl ether	0.1
2,5,8-trioxanonane	3.98
1-hexene	0.02
2-isopropoxyethanol	1.56
2,2,2-trifluoroethanol	3.18
methyl butyrate	0.23

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