Molecular formula
C15H18O3

SMILES
C[C@@H]1[C@@H]2CC[C@@]3(C=CC(=O)C(=C3[C@@H]2OC1=O)C)C

Safety labels

Fragrance
Sweet	51.04%
Caramellic	43.78%
Woody	37.01%
Coumarinic	35.78%
Coconut	34.65%
Burnt	34.38%
Tobacco	33.54%
Spicy	33.08%
Nutty	31.6%
Lactonic	28.61%

 

Flavor
Bitter	82.77%
Lovage	21.07%
Cedarleaf	20.21%
Basil	19.98%
Fenugreek	19.78%
Ripe apricot	19.75%
Red fruit	19.39%
Leaves	19.36%
Seedy	19.07%
Parsley	18.92%

 

Odor impact est.
Medium

XLogP3-AA
2.3

pKa est.
6.95 (neutral)

Molecular weight
246.3 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
451°C

Flash point

• 186.82 ˚C est.

• AC1LDI49

The compound (3R,3aS,5aR,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is primarily considered as a chiral building block and intermediate for pharmaceutical and agrochemical synthesis; it also serves as a scaffold for the preparation of complex natural-product-like molecules; it may be evaluated as a specialty building block for advanced polymers and coatings; and it could act as a precursor in dye and pigment chemistry for electronic or optical materials.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	15.33
methanol	25.72
isopropanol	21.49
water	0.39
ethyl acetate	52.52
n-propanol	19.28
acetone	63.87
n-butanol	22.13
acetonitrile	32.33
DMF	146.52
toluene	122.74
isobutanol	18.57
1,4-dioxane	126.59
methyl acetate	67.23
THF	137.26
2-butanone	81.02
n-pentanol	14.8
sec-butanol	14.49
n-hexane	0.44
ethylene glycol	7.89
NMP	138.12
cyclohexane	2.81
DMSO	68.79
n-butyl acetate	52.84
n-octanol	12.47
chloroform	325.01
n-propyl acetate	44.54
acetic acid	35.98
dichloromethane	229.62
cyclohexanone	144.59
propylene glycol	6.46
isopropyl acetate	48.15
DMAc	136.62
2-ethoxyethanol	36.3
isopentanol	29.61
n-heptane	0.6
ethyl formate	40.0
1,2-dichloroethane	109.07
n-hexanol	25.8
2-methoxyethanol	58.06
isobutyl acetate	40.75
tetrachloromethane	31.8
n-pentyl acetate	41.94
transcutol	113.15
n-heptanol	18.84
ethylbenzene	38.28
MIBK	48.96
2-propoxyethanol	75.9
tert-butanol	29.77
MTBE	16.44
2-butoxyethanol	47.11
propionic acid	33.64
o-xylene	61.59
formic acid	20.86
diethyl ether	15.68
m-xylene	69.31
p-xylene	60.85
chlorobenzene	119.68
dimethyl carbonate	49.61
n-octane	0.59
formamide	41.74
cyclopentanone	156.7
2-pentanone	54.77
anisole	65.27
cyclopentyl methyl ether	45.83
gamma-butyrolactone	167.1
1-methoxy-2-propanol	50.23
pyridine	177.78
3-pentanone	52.3
furfural	165.43
n-dodecane	0.98
diethylene glycol	68.1
diisopropyl ether	9.83
tert-amyl alcohol	17.28
acetylacetone	87.38
n-hexadecane	1.22
acetophenone	83.33
methyl propionate	53.68
isopentyl acetate	59.24
trichloroethylene	301.51
n-nonanol	14.56
cyclohexanol	33.11
benzyl alcohol	69.08
2-ethylhexanol	18.99
isooctanol	18.94
dipropyl ether	11.05
1,2-dichlorobenzene	104.52
ethyl lactate	28.8
propylene carbonate	92.82
n-methylformamide	53.24
2-pentanol	13.81
n-pentane	0.66
1-propoxy-2-propanol	43.99
1-methoxy-2-propyl acetate	70.4
2-(2-methoxypropoxy) propanol	53.16
mesitylene	35.35
ε-caprolactone	106.64
p-cymene	22.62
epichlorohydrin	166.75
1,1,1-trichloroethane	106.93
2-aminoethanol	13.67
morpholine-4-carbaldehyde	164.19
sulfolane	142.25
2,2,4-trimethylpentane	1.14
2-methyltetrahydrofuran	62.99
n-hexyl acetate	44.56
isooctane	1.23
2-(2-butoxyethoxy)ethanol	57.59
sec-butyl acetate	37.38
tert-butyl acetate	48.49
decalin	2.91
glycerin	19.12
diglyme	109.07
acrylic acid	39.57
isopropyl myristate	21.8
n-butyric acid	49.16
acetyl acetate	59.54
di(2-ethylhexyl) phthalate	36.37
ethyl propionate	38.91
nitromethane	89.74
1,2-diethoxyethane	38.66
benzonitrile	106.12
trioctyl phosphate	22.57
1-bromopropane	34.8
gamma-valerolactone	193.17
n-decanol	11.54
triethyl phosphate	29.39
4-methyl-2-pentanol	16.35
propionitrile	40.68
vinylene carbonate	111.25
1,1,2-trichlorotrifluoroethane	92.22
DMS	72.77
cumene	25.67
2-octanol	12.01
2-hexanone	40.95
octyl acetate	26.61
limonene	20.82
1,2-dimethoxyethane	73.68
ethyl orthosilicate	27.5
tributyl phosphate	25.45
diacetone alcohol	53.63
N,N-dimethylaniline	45.25
acrylonitrile	72.28
aniline	97.01
1,3-propanediol	27.24
bromobenzene	128.48
dibromomethane	121.78
1,1,2,2-tetrachloroethane	189.37
2-methyl-cyclohexyl acetate	46.89
tetrabutyl urea	32.81
diisobutyl methanol	14.64
2-phenylethanol	73.95
styrene	44.71
dioctyl adipate	36.06
dimethyl sulfate	76.86
ethyl butyrate	37.75
methyl lactate	35.5
butyl lactate	36.01
diethyl carbonate	34.42
propanediol butyl ether	31.1
triethyl orthoformate	31.71
p-tert-butyltoluene	20.45
methyl 4-tert-butylbenzoate	62.98
morpholine	94.21
tert-butylamine	14.34
n-dodecanol	9.22
dimethoxymethane	80.93
ethylene carbonate	86.81
cyrene	71.54
2-ethoxyethyl acetate	67.17
2-ethylhexyl acetate	46.76
1,2,4-trichlorobenzene	124.58
4-methylpyridine	181.96
dibutyl ether	11.81
2,6-dimethyl-4-heptanol	14.64
DEF	57.26
dimethyl isosorbide	98.62
tetrachloroethylene	129.99
eugenol	67.44
triacetin	61.15
span 80	39.8
1,4-butanediol	12.48
1,1-dichloroethane	100.68
2-methyl-1-pentanol	21.55
methyl formate	52.59
2-methyl-1-butanol	20.92
n-decane	1.37
butyronitrile	35.23
3,7-dimethyl-1-octanol	16.81
1-chlorooctane	8.39
1-chlorotetradecane	4.51
n-nonane	0.93
undecane	1.14
tert-butylcyclohexane	2.32
cyclooctane	1.1
cyclopentanol	30.85
tetrahydropyran	62.72
tert-amyl methyl ether	14.39
2,5,8-trioxanonane	80.06
1-hexene	3.23
2-isopropoxyethanol	34.28
2,2,2-trifluoroethanol	31.22
methyl butyrate	49.04

Scent© AI