Molecular formula
C41H64O13

SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O

Fragrance
Odorless	50.81%
Sweet	30.91%
Woody	29.2%
Spicy	23.03%
Vanilla	21.72%
Mint	20.97%
Milky	20.42%
Cooling	20.14%
Creamy	19.5%
Lactonic	18.26%

 

Flavor
Bitter	49.73%
Fatty	47.97%
Metallic	25.75%
Sweet-like	25.19%
Cedarleaf	22.38%
Odorless	22.19%
Cauliflower	21.59%
Alkaline	21.26%
Beet	20.89%
Bland	20.77%

 

Odor impact est.
Low

XLogP3-AA
2.3

pKa est.
3.75 (weak acid)

Molecular weight
764.9 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra fast

Boiling point est.
734°C

Flash point

• 238.26 ˚C est.

• SCHEMBL5933906

schembl5933906 (CAS number: ) may be used as an intermediate in organic synthesis and as a solvent in various industrial formulations; it can act as a stabilizer and plasticizer for polymers, and as a surfactant in cleaning formulations; it may serve as an additive in coatings/inks, adhesives, and polymer processing applications in industrial manufacturing.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	12.62
methanol	37.38
isopropanol	4.82
water	0.08
ethyl acetate	11.93
n-propanol	11.18
acetone	19.13
n-butanol	6.1
acetonitrile	6.46
DMF	81.42
toluene	1.82
isobutanol	3.81
1,4-dioxane	34.49
methyl acetate	12.29
THF	80.47
2-butanone	14.94
n-pentanol	3.77
sec-butanol	3.15
n-hexane	0.04
ethylene glycol	5.96
NMP	90.07
cyclohexane	0.09
DMSO	120.97
n-butyl acetate	4.76
n-octanol	2.49
chloroform	35.06
n-propyl acetate	5.54
acetic acid	89.29
dichloromethane	29.99
cyclohexanone	24.65
propylene glycol	7.99
isopropyl acetate	6.31
DMAc	86.75
2-ethoxyethanol	35.42
isopentanol	2.94
n-heptane	0.06
ethyl formate	15.03
1,2-dichloroethane	11.08
n-hexanol	2.85
2-methoxyethanol	69.52
isobutyl acetate	2.9
tetrachloromethane	2.72
n-pentyl acetate	7.09
transcutol	37.31
n-heptanol	3.42
ethylbenzene	0.66
MIBK	5.07
2-propoxyethanol	35.17
tert-butanol	2.85
MTBE	2.04
2-butoxyethanol	24.14
propionic acid	18.38
o-xylene	0.99
formic acid	45.28
diethyl ether	3.87
m-xylene	0.98
p-xylene	0.8
chlorobenzene	4.36
dimethyl carbonate	14.79
n-octane	0.04
formamide	46.29
cyclopentanone	48.55
2-pentanone	11.2
anisole	4.82
cyclopentyl methyl ether	8.06
gamma-butyrolactone	67.65
1-methoxy-2-propanol	36.83
pyridine	28.93
3-pentanone	6.94
furfural	63.27
n-dodecane	0.03
diethylene glycol	27.87
diisopropyl ether	0.56
tert-amyl alcohol	2.33
acetylacetone	23.26
n-hexadecane	0.04
acetophenone	7.76
methyl propionate	14.1
isopentyl acetate	4.34
trichloroethylene	38.81
n-nonanol	2.75
cyclohexanol	3.0
benzyl alcohol	7.47
2-ethylhexanol	1.2
isooctanol	2.19
dipropyl ether	2.01
1,2-dichlorobenzene	4.41
ethyl lactate	7.11
propylene carbonate	24.81
n-methylformamide	51.25
2-pentanol	1.76
n-pentane	0.06
1-propoxy-2-propanol	14.33
1-methoxy-2-propyl acetate	13.32
2-(2-methoxypropoxy) propanol	12.97
mesitylene	0.48
ε-caprolactone	28.6
p-cymene	0.54
epichlorohydrin	70.46
1,1,1-trichloroethane	6.92
2-aminoethanol	16.21
morpholine-4-carbaldehyde	93.33
sulfolane	97.32
2,2,4-trimethylpentane	0.04
2-methyltetrahydrofuran	14.8
n-hexyl acetate	7.43
isooctane	0.03
2-(2-butoxyethoxy)ethanol	21.56
sec-butyl acetate	3.0
tert-butyl acetate	5.49
decalin	0.06
glycerin	22.37
diglyme	43.56
acrylic acid	28.26
isopropyl myristate	1.59
n-butyric acid	25.95
acetyl acetate	13.08
di(2-ethylhexyl) phthalate	3.67
ethyl propionate	5.01
nitromethane	103.46
1,2-diethoxyethane	5.94
benzonitrile	5.95
trioctyl phosphate	2.49
1-bromopropane	2.65
gamma-valerolactone	137.55
n-decanol	1.39
triethyl phosphate	3.08
4-methyl-2-pentanol	1.05
propionitrile	5.17
vinylene carbonate	31.57
1,1,2-trichlorotrifluoroethane	81.47
DMS	7.31
cumene	0.42
2-octanol	1.37
2-hexanone	5.35
octyl acetate	3.22
limonene	0.67
1,2-dimethoxyethane	34.93
ethyl orthosilicate	2.62
tributyl phosphate	2.25
diacetone alcohol	12.12
N,N-dimethylaniline	2.73
acrylonitrile	11.35
aniline	5.5
1,3-propanediol	23.03
bromobenzene	3.47
dibromomethane	10.84
1,1,2,2-tetrachloroethane	23.55
2-methyl-cyclohexyl acetate	4.21
tetrabutyl urea	3.52
diisobutyl methanol	0.6
2-phenylethanol	6.56
styrene	0.92
dioctyl adipate	4.41
dimethyl sulfate	31.52
ethyl butyrate	4.2
methyl lactate	19.74
butyl lactate	8.64
diethyl carbonate	2.98
propanediol butyl ether	16.75
triethyl orthoformate	4.07
p-tert-butyltoluene	0.51
methyl 4-tert-butylbenzoate	10.36
morpholine	45.76
tert-butylamine	0.7
n-dodecanol	0.71
dimethoxymethane	44.28
ethylene carbonate	20.56
cyrene	23.9
2-ethoxyethyl acetate	16.41
2-ethylhexyl acetate	2.95
1,2,4-trichlorobenzene	7.34
4-methylpyridine	13.9
dibutyl ether	1.2
2,6-dimethyl-4-heptanol	0.6
DEF	17.47
dimethyl isosorbide	24.14
tetrachloroethylene	15.31
eugenol	11.74
triacetin	13.26
span 80	12.56
1,4-butanediol	7.13
1,1-dichloroethane	6.94
2-methyl-1-pentanol	2.22
methyl formate	35.33
2-methyl-1-butanol	2.87
n-decane	0.08
butyronitrile	4.43
3,7-dimethyl-1-octanol	1.41
1-chlorooctane	0.64
1-chlorotetradecane	0.16
n-nonane	0.06
undecane	0.05
tert-butylcyclohexane	0.04
cyclooctane	0.04
cyclopentanol	6.53
tetrahydropyran	11.61
tert-amyl methyl ether	1.8
2,5,8-trioxanonane	24.0
1-hexene	0.25
2-isopropoxyethanol	13.75
2,2,2-trifluoroethanol	27.92
methyl butyrate	7.53

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