Molecular formula
C9H6O3

SMILES
C=CC1=CC2=C(C=C1)OC(=O)O2

Fragrance
Sweet	72.04%
Coumarinic	45.8%
Spicy	41.48%
Nutty	41.14%
Almond	40.47%
Fruity	39.0%
Bitter	38.38%
Powdery	37.18%
Coconut	35.31%
Balsamic	35.23%

 

Flavor
Bitter	53.7%
Sweet	35.52%
Balsam	24.53%
Cinnamon	24.03%
Almond	23.11%
Tonka	21.96%
Spice	21.15%
Almond shell	21.12%
Burnt sugar	20.99%
Red hots	20.97%

 

Odor impact est.
Low

XLogP3-AA
2.5

pKa est.
6.55 (neutral)

Molecular weight
162.14 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Slow

Boiling point est.
257°C

Flash point

• 110.9 ˚C est.

• SCHEMBL10483361

Chemical name: 5-Ethenyl-1,3-benzodioxol-2-one; CAS number: In polymers/plastics, it may serve as a monomer or comonomer for specialty resins and UV-curable coatings, enabling introduction of a benzodioxole lactone motif into the plastic matrix. In fragrance and perfumery, the compound can function as an aroma-building block or fragrance precursor for scent formulations. In cosmetics/personal care, it may be explored as a fragrance-related intermediate or specialty ingredient. In pharmaceuticals and agrochemicals, it may be used as an intermediate in multi-step syntheses toward more complex molecules. In coatings/inks, it can be incorporated into resin formulations to introduce a benzodioxole lactone motif, potentially affecting properties such as rigidity and chemical resistance.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	76.66
methanol	90.57
isopropanol	40.53
water	0.1
ethyl acetate	91.07
n-propanol	54.59
acetone	145.42
n-butanol	50.1
acetonitrile	59.57
DMF	482.96
toluene	29.96
isobutanol	38.06
1,4-dioxane	111.35
methyl acetate	132.94
THF	320.94
2-butanone	172.76
n-pentanol	33.48
sec-butanol	64.49
n-hexane	0.76
ethylene glycol	28.04
NMP	464.68
cyclohexane	0.64
DMSO	373.39
n-butyl acetate	48.94
n-octanol	17.8
chloroform	18.91
n-propyl acetate	49.59
acetic acid	43.36
dichloromethane	42.21
cyclohexanone	89.85
propylene glycol	36.24
isopropyl acetate	56.52
DMAc	405.2
2-ethoxyethanol	122.63
isopentanol	49.53
n-heptane	0.91
ethyl formate	45.96
1,2-dichloroethane	49.2
n-hexanol	30.3
2-methoxyethanol	241.42
isobutyl acetate	19.83
tetrachloromethane	2.74
n-pentyl acetate	33.95
transcutol	560.33
n-heptanol	15.96
ethylbenzene	20.5
MIBK	57.85
2-propoxyethanol	112.33
tert-butanol	55.54
MTBE	70.19
2-butoxyethanol	61.69
propionic acid	49.43
o-xylene	23.89
formic acid	39.54
diethyl ether	67.37
m-xylene	20.28
p-xylene	17.9
chlorobenzene	30.03
dimethyl carbonate	81.55
n-octane	0.44
formamide	152.05
cyclopentanone	197.39
2-pentanone	108.46
anisole	96.83
cyclopentyl methyl ether	103.98
gamma-butyrolactone	212.72
1-methoxy-2-propanol	184.07
pyridine	125.18
3-pentanone	80.52
furfural	180.71
n-dodecane	0.55
diethylene glycol	103.75
diisopropyl ether	17.95
tert-amyl alcohol	80.96
acetylacetone	124.57
n-hexadecane	0.66
acetophenone	78.97
methyl propionate	114.31
isopentyl acetate	44.48
trichloroethylene	94.71
n-nonanol	16.44
cyclohexanol	30.82
benzyl alcohol	59.65
2-ethylhexanol	20.7
isooctanol	13.69
dipropyl ether	23.78
1,2-dichlorobenzene	31.49
ethyl lactate	41.73
propylene carbonate	91.63
n-methylformamide	172.79
2-pentanol	40.59
n-pentane	0.9
1-propoxy-2-propanol	76.99
1-methoxy-2-propyl acetate	91.46
2-(2-methoxypropoxy) propanol	106.06
mesitylene	9.14
ε-caprolactone	102.48
p-cymene	12.28
epichlorohydrin	269.1
1,1,1-trichloroethane	22.24
2-aminoethanol	50.59
morpholine-4-carbaldehyde	273.73
sulfolane	301.9
2,2,4-trimethylpentane	1.71
2-methyltetrahydrofuran	200.69
n-hexyl acetate	57.15
isooctane	0.82
2-(2-butoxyethoxy)ethanol	136.01
sec-butyl acetate	37.3
tert-butyl acetate	75.52
decalin	1.87
glycerin	60.4
diglyme	242.26
acrylic acid	56.38
isopropyl myristate	21.21
n-butyric acid	48.14
acetyl acetate	45.82
di(2-ethylhexyl) phthalate	26.75
ethyl propionate	57.42
nitromethane	202.89
1,2-diethoxyethane	88.22
benzonitrile	44.51
trioctyl phosphate	16.88
1-bromopropane	21.36
gamma-valerolactone	213.38
n-decanol	11.92
triethyl phosphate	25.74
4-methyl-2-pentanol	23.34
propionitrile	43.6
vinylene carbonate	62.39
1,1,2-trichlorotrifluoroethane	118.36
DMS	86.7
cumene	13.13
2-octanol	12.63
2-hexanone	60.29
octyl acetate	28.74
limonene	16.58
1,2-dimethoxyethane	165.41
ethyl orthosilicate	21.59
tributyl phosphate	23.72
diacetone alcohol	125.43
N,N-dimethylaniline	59.32
acrylonitrile	75.53
aniline	56.11
1,3-propanediol	70.16
bromobenzene	25.39
dibromomethane	19.76
1,1,2,2-tetrachloroethane	61.51
2-methyl-cyclohexyl acetate	33.91
tetrabutyl urea	37.54
diisobutyl methanol	12.2
2-phenylethanol	51.16
styrene	25.6
dioctyl adipate	36.79
dimethyl sulfate	151.38
ethyl butyrate	40.47
methyl lactate	84.08
butyl lactate	42.21
diethyl carbonate	30.73
propanediol butyl ether	75.77
triethyl orthoformate	27.92
p-tert-butyltoluene	11.56
methyl 4-tert-butylbenzoate	59.09
morpholine	170.72
tert-butylamine	21.79
n-dodecanol	8.43
dimethoxymethane	219.33
ethylene carbonate	42.77
cyrene	90.22
2-ethoxyethyl acetate	78.45
2-ethylhexyl acetate	33.98
1,2,4-trichlorobenzene	45.35
4-methylpyridine	126.14
dibutyl ether	24.1
2,6-dimethyl-4-heptanol	12.2
DEF	156.66
dimethyl isosorbide	159.6
tetrachloroethylene	33.52
eugenol	69.31
triacetin	75.62
span 80	58.76
1,4-butanediol	24.55
1,1-dichloroethane	27.8
2-methyl-1-pentanol	42.14
methyl formate	117.02
2-methyl-1-butanol	60.1
n-decane	0.84
butyronitrile	36.62
3,7-dimethyl-1-octanol	21.84
1-chlorooctane	7.38
1-chlorotetradecane	3.06
n-nonane	0.67
undecane	0.68
tert-butylcyclohexane	1.72
cyclooctane	0.41
cyclopentanol	47.36
tetrahydropyran	71.15
tert-amyl methyl ether	85.11
2,5,8-trioxanonane	174.13
1-hexene	6.95
2-isopropoxyethanol	74.94
2,2,2-trifluoroethanol	23.89
methyl butyrate	66.89

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