Molecular formula
C11H9NO2

SMILES
C1=CC=C(C=C1)/C=C/C(=O)OCC#N

Fragrance
Spicy	60.28%
Sweet	58.06%
Balsamic	57.99%
Cinnamon	49.81%
Floral	36.24%
Warm	32.12%
Honey	31.46%
Fruity	28.8%
Bitter	28.24%
Almond	26.46%

 

Flavor
Bitter	35.72%
Odorless	34.64%
Fruity	30.33%
Mild	22.55%
Balsam	22.25%
Faint	20.61%
Nitrile	20.48%
Grape	20.25%
Orange flower	20.12%
Very mild	19.87%

 

Odor impact est.
High

XLogP3-AA
2.1

pKa est.
5.79 (weak acid)

Molecular weight
187.19 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
369°C

Flash point

• 161.0 ˚C est.

• SCHEMBL9413909

Cyanomethyl (E)-3-phenylprop-2-enoate is primarily used as an organic synthesis intermediate. In industrial manufacturing, it serves as a versatile building block for further functionalization to access cinnamate- or nitrile-containing derivatives. It is commonly evaluated as a precursor in polymer and coating chemistries, functioning as a functional monomer or reactive intermediate in UV-curable coatings and inks. In pharmaceutical research, it may be employed as a synthetic intermediate for constructing more complex molecules and pharmacophores. In agrochemical development, it can be used as a starting material for the synthesis of novel agrichemicals. In fragrance and flavor chemistry, related cinnamate frameworks underpin aroma compounds, and cyanomethyl esters are sometimes explored as latent functional groups enabling derivatization. Its use is subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	32.18
methanol	69.58
isopropanol	13.63
water	0.4
ethyl acetate	166.14
n-propanol	17.25
acetone	284.63
n-butanol	9.43
acetonitrile	214.71
DMF	571.63
toluene	33.83
isobutanol	8.87
1,4-dioxane	198.56
methyl acetate	215.04
THF	218.69
2-butanone	148.79
n-pentanol	13.46
sec-butanol	11.0
n-hexane	0.61
ethylene glycol	42.87
NMP	305.67
cyclohexane	1.27
DMSO	857.76
n-butyl acetate	51.76
n-octanol	7.26
chloroform	211.28
n-propyl acetate	80.36
acetic acid	125.01
dichloromethane	300.48
cyclohexanone	113.8
propylene glycol	27.28
isopropyl acetate	66.1
DMAc	594.26
2-ethoxyethanol	80.88
isopentanol	9.85
n-heptane	1.24
ethyl formate	74.51
1,2-dichloroethane	203.04
n-hexanol	12.27
2-methoxyethanol	124.2
isobutyl acetate	39.36
tetrachloromethane	9.18
n-pentyl acetate	21.98
transcutol	416.52
n-heptanol	6.86
ethylbenzene	16.61
MIBK	38.09
2-propoxyethanol	54.31
tert-butanol	21.64
MTBE	29.2
2-butoxyethanol	31.7
propionic acid	65.63
o-xylene	18.87
formic acid	84.14
diethyl ether	47.75
m-xylene	15.05
p-xylene	22.31
chlorobenzene	59.5
dimethyl carbonate	141.29
n-octane	0.57
formamide	247.64
cyclopentanone	245.07
2-pentanone	72.29
anisole	78.34
cyclopentyl methyl ether	48.12
gamma-butyrolactone	334.87
1-methoxy-2-propanol	68.9
pyridine	228.5
3-pentanone	84.59
furfural	268.13
n-dodecane	0.76
diethylene glycol	79.53
diisopropyl ether	10.89
tert-amyl alcohol	16.31
acetylacetone	218.41
n-hexadecane	0.89
acetophenone	87.47
methyl propionate	148.82
isopentyl acetate	41.94
trichloroethylene	400.74
n-nonanol	7.59
cyclohexanol	11.49
benzyl alcohol	44.42
2-ethylhexanol	9.97
isooctanol	6.52
dipropyl ether	23.97
1,2-dichlorobenzene	56.94
ethyl lactate	40.68
propylene carbonate	126.68
n-methylformamide	207.23
2-pentanol	6.78
n-pentane	0.39
1-propoxy-2-propanol	34.0
1-methoxy-2-propyl acetate	77.81
2-(2-methoxypropoxy) propanol	63.24
mesitylene	9.33
ε-caprolactone	94.43
p-cymene	11.0
epichlorohydrin	320.22
1,1,1-trichloroethane	91.77
2-aminoethanol	35.82
morpholine-4-carbaldehyde	275.5
sulfolane	369.98
2,2,4-trimethylpentane	0.64
2-methyltetrahydrofuran	87.36
n-hexyl acetate	31.53
isooctane	0.51
2-(2-butoxyethoxy)ethanol	72.83
sec-butyl acetate	46.99
tert-butyl acetate	64.58
decalin	1.91
glycerin	61.65
diglyme	202.87
acrylic acid	90.93
isopropyl myristate	16.5
n-butyric acid	43.82
acetyl acetate	152.83
di(2-ethylhexyl) phthalate	19.7
ethyl propionate	78.5
nitromethane	635.77
1,2-diethoxyethane	80.43
benzonitrile	70.73
trioctyl phosphate	10.98
1-bromopropane	37.75
gamma-valerolactone	252.71
n-decanol	6.29
triethyl phosphate	31.5
4-methyl-2-pentanol	6.14
propionitrile	75.84
vinylene carbonate	121.68
1,1,2-trichlorotrifluoroethane	218.11
DMS	97.34
cumene	10.71
2-octanol	4.29
2-hexanone	58.19
octyl acetate	19.57
limonene	13.43
1,2-dimethoxyethane	168.81
ethyl orthosilicate	26.16
tributyl phosphate	17.14
diacetone alcohol	65.47
N,N-dimethylaniline	44.37
acrylonitrile	145.2
aniline	49.27
1,3-propanediol	33.64
bromobenzene	65.31
dibromomethane	124.8
1,1,2,2-tetrachloroethane	248.07
2-methyl-cyclohexyl acetate	37.22
tetrabutyl urea	26.05
diisobutyl methanol	8.44
2-phenylethanol	33.68
styrene	28.32
dioctyl adipate	35.46
dimethyl sulfate	270.01
ethyl butyrate	52.1
methyl lactate	75.6
butyl lactate	23.05
diethyl carbonate	46.61
propanediol butyl ether	31.2
triethyl orthoformate	34.96
p-tert-butyltoluene	10.39
methyl 4-tert-butylbenzoate	50.16
morpholine	166.47
tert-butylamine	9.42
n-dodecanol	5.43
dimethoxymethane	201.11
ethylene carbonate	89.38
cyrene	67.98
2-ethoxyethyl acetate	63.36
2-ethylhexyl acetate	34.09
1,2,4-trichlorobenzene	83.51
4-methylpyridine	124.55
dibutyl ether	17.37
2,6-dimethyl-4-heptanol	8.44
DEF	123.66
dimethyl isosorbide	115.63
tetrachloroethylene	132.12
eugenol	50.33
triacetin	84.15
span 80	33.24
1,4-butanediol	19.46
1,1-dichloroethane	108.21
2-methyl-1-pentanol	13.4
methyl formate	179.32
2-methyl-1-butanol	8.26
n-decane	1.01
butyronitrile	37.05
3,7-dimethyl-1-octanol	9.86
1-chlorooctane	6.21
1-chlorotetradecane	3.53
n-nonane	0.81
undecane	0.86
tert-butylcyclohexane	1.63
cyclooctane	0.49
cyclopentanol	19.17
tetrahydropyran	75.73
tert-amyl methyl ether	22.19
2,5,8-trioxanonane	142.82
1-hexene	4.67
2-isopropoxyethanol	48.54
2,2,2-trifluoroethanol	68.18
methyl butyrate	86.73

Scent© AI