Molecular formula
C9H11NO2

SMILES
CC1CC(=O)C(C(=O)C1C#N)C

Fragrance
Burnt	34.76%
Woody	33.18%
Odorless	30.84%
Caramellic	30.29%
Spicy	29.08%
Roasted	28.79%
Nutty	26.03%
Sweet	22.39%
Popcorn	21.7%
Tobacco	21.64%

 

Flavor
Bitter	78.25%
Odorless	23.14%
Cedarleaf	20.46%
Nitrile	19.54%
Fenugreek	19.16%
Lovage	18.89%
Leaves	18.86%
Basil	18.76%
Sweet-like	18.56%
Taco	18.42%

 

Odor impact est.
Medium

XLogP3-AA
1.0

pKa est.
6.79 (neutral)

Molecular weight
165.19 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
331°C

Flash point

• 111.6 ˚C est.

• SCHEMBL11047778
• YSTZGRNGCGCXQB-UHFFFAOYSA-N
• 2,5-dimethyl-6-cyano-1,3-cyclohexanedione
• 3,6-dimethyl-2,4-dioxocyclohexanecarbonitrile

3,6-Dimethyl-2,4-dioxocyclohexanecarbonitrile is primarily used as a reactive intermediate in organic synthesis. In industrial manufacturing, it serves as a building block for specialty polymers and high-performance resins, where its dione and nitrile functionalities enable crosslinking and further functionalization. It is commonly evaluated as a precursor for cyclic imide- and heterocycle-containing compounds that underpin coating and ink formulations. The nitrile and carbonyl functionalities also make it a useful scaffold in research for advanced materials used in electronics and optoelectronics. Additionally, it is encountered in development programs as an intermediate in routes toward pharmaceutical and agrochemical compounds, subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	82.82
methanol	181.55
isopropanol	61.03
water	21.17
ethyl acetate	145.92
n-propanol	64.16
acetone	324.39
n-butanol	46.92
acetonitrile	228.01
DMF	520.8
toluene	54.22
isobutanol	42.0
1,4-dioxane	305.96
methyl acetate	179.84
THF	432.59
2-butanone	171.22
n-pentanol	42.42
sec-butanol	45.08
n-hexane	5.3
ethylene glycol	104.46
NMP	497.06
cyclohexane	6.32
DMSO	594.6
n-butyl acetate	66.68
n-octanol	41.63
chloroform	314.23
n-propyl acetate	84.08
acetic acid	220.53
dichloromethane	291.37
cyclohexanone	260.8
propylene glycol	67.33
isopropyl acetate	86.37
DMAc	332.41
2-ethoxyethanol	113.1
isopentanol	38.1
n-heptane	4.2
ethyl formate	111.82
1,2-dichloroethane	183.98
n-hexanol	51.41
2-methoxyethanol	193.65
isobutyl acetate	53.94
tetrachloromethane	42.17
n-pentyl acetate	60.96
transcutol	266.23
n-heptanol	35.6
ethylbenzene	32.16
MIBK	81.95
2-propoxyethanol	129.53
tert-butanol	65.27
MTBE	46.06
2-butoxyethanol	77.71
propionic acid	142.1
o-xylene	43.25
formic acid	169.18
diethyl ether	71.97
m-xylene	47.54
p-xylene	48.27
chlorobenzene	115.68
dimethyl carbonate	111.64
n-octane	2.88
formamide	207.67
cyclopentanone	447.37
2-pentanone	133.95
anisole	92.01
cyclopentyl methyl ether	140.85
gamma-butyrolactone	533.99
1-methoxy-2-propanol	140.75
pyridine	185.98
3-pentanone	112.14
furfural	369.75
n-dodecane	3.53
diethylene glycol	170.32
diisopropyl ether	24.56
tert-amyl alcohol	45.8
acetylacetone	259.0
n-hexadecane	4.06
acetophenone	110.68
methyl propionate	137.26
isopentyl acetate	60.14
trichloroethylene	365.78
n-nonanol	35.85
cyclohexanol	61.67
benzyl alcohol	80.42
2-ethylhexanol	32.42
isooctanol	29.66
dipropyl ether	36.62
1,2-dichlorobenzene	111.49
ethyl lactate	71.31
propylene carbonate	219.37
n-methylformamide	243.8
2-pentanol	35.16
n-pentane	3.97
1-propoxy-2-propanol	78.18
1-methoxy-2-propyl acetate	100.12
2-(2-methoxypropoxy) propanol	85.68
mesitylene	32.85
ε-caprolactone	188.35
p-cymene	23.74
epichlorohydrin	352.58
1,1,1-trichloroethane	161.88
2-aminoethanol	86.07
morpholine-4-carbaldehyde	349.02
sulfolane	596.98
2,2,4-trimethylpentane	3.34
2-methyltetrahydrofuran	200.24
n-hexyl acetate	91.35
isooctane	3.54
2-(2-butoxyethoxy)ethanol	104.85
sec-butyl acetate	54.42
tert-butyl acetate	93.66
decalin	7.42
glycerin	133.55
diglyme	203.73
acrylic acid	187.05
isopropyl myristate	38.0
n-butyric acid	112.66
acetyl acetate	134.61
di(2-ethylhexyl) phthalate	47.2
ethyl propionate	85.84
nitromethane	514.02
1,2-diethoxyethane	69.05
benzonitrile	123.75
trioctyl phosphate	36.55
1-bromopropane	66.22
gamma-valerolactone	408.14
n-decanol	27.48
triethyl phosphate	44.26
4-methyl-2-pentanol	26.0
propionitrile	109.78
vinylene carbonate	211.63
1,1,2-trichlorotrifluoroethane	251.71
DMS	123.83
cumene	26.82
2-octanol	27.05
2-hexanone	90.25
octyl acetate	49.93
limonene	30.15
1,2-dimethoxyethane	182.1
ethyl orthosilicate	37.63
tributyl phosphate	41.62
diacetone alcohol	119.73
N,N-dimethylaniline	66.51
acrylonitrile	190.83
aniline	82.85
1,3-propanediol	95.06
bromobenzene	111.44
dibromomethane	174.53
1,1,2,2-tetrachloroethane	248.87
2-methyl-cyclohexyl acetate	60.22
tetrabutyl urea	56.77
diisobutyl methanol	23.03
2-phenylethanol	73.48
styrene	39.83
dioctyl adipate	58.38
dimethyl sulfate	235.83
ethyl butyrate	59.55
methyl lactate	114.67
butyl lactate	58.84
diethyl carbonate	48.35
propanediol butyl ether	86.43
triethyl orthoformate	43.94
p-tert-butyltoluene	24.02
methyl 4-tert-butylbenzoate	98.85
morpholine	239.8
tert-butylamine	34.88
n-dodecanol	21.59
dimethoxymethane	223.71
ethylene carbonate	156.66
cyrene	121.98
2-ethoxyethyl acetate	89.74
2-ethylhexyl acetate	47.85
1,2,4-trichlorobenzene	143.59
4-methylpyridine	163.24
dibutyl ether	33.32
2,6-dimethyl-4-heptanol	23.03
DEF	143.26
dimethyl isosorbide	156.22
tetrachloroethylene	165.55
eugenol	94.08
triacetin	116.69
span 80	71.65
1,4-butanediol	57.47
1,1-dichloroethane	163.05
2-methyl-1-pentanol	36.89
methyl formate	245.5
2-methyl-1-butanol	36.14
n-decane	5.35
butyronitrile	81.02
3,7-dimethyl-1-octanol	35.75
1-chlorooctane	28.18
1-chlorotetradecane	12.08
n-nonane	4.86
undecane	4.3
tert-butylcyclohexane	7.04
cyclooctane	2.75
cyclopentanol	103.69
tetrahydropyran	154.26
tert-amyl methyl ether	39.83
2,5,8-trioxanonane	140.78
1-hexene	21.07
2-isopropoxyethanol	79.12
2,2,2-trifluoroethanol	154.67
methyl butyrate	101.84

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