Molecular formula
C20H34O8

SMILES
CCCCOC(=O)CC(C(C(=O)C)C(=O)OCCCC)(C(=O)OCCCC)O

Fragrance
Fruity	71.91%
Herbal	56.36%
Winey	54.92%
Sweet	43.73%
Oily	36.95%
Floral	34.41%
Caramellic	30.93%
Apple	28.47%
Fatty	26.8%
Buttery	24.45%

 

Flavor
Fruity	48.7%
Bitter	38.1%
Odorless	35.05%
Mild	33.54%
Bland	27.83%
Wine	25.3%
Fatty	23.42%
Waxy	23.34%
Sweet-like	22.76%
Very mild	22.01%

 

Odor impact est.
Low

XLogP3-AA
2.7

pKa est.
4.74 (weak acid)

Molecular weight
402.5 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
423°C

Flash point

• 156.51 ˚C est.

• Citroflex A-4
• tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
• SCHEMBL119061
• CHEMBL1718009
• CHEBI:170062
• AKOS024438112
• 1,2,3-tributyl 1-acetyl-2-hydroxypropane-1,2,3-tricarboxylate

Citroflex A-4 is used as a plasticizer for PVC and other polymers, improving the flexibility of films and coatings; it also serves as a solvent and processing aid in coatings, inks, and adhesives; in cosmetics and personal care it acts as a solvent and plasticizer; it can be used as a solvent for flavors and fragrances; and it functions as a pharmaceutical excipient to plasticize film coatings, with potential use in biopolymer packaging.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	751.23
methanol	1334.16
isopropanol	528.03
water	6.67
ethyl acetate	1111.91
n-propanol	667.3
acetone	1757.38
n-butanol	486.16
acetonitrile	868.97
DMF	6391.71
toluene	609.67
isobutanol	516.25
1,4-dioxane	1106.78
methyl acetate	1336.88
THF	2654.99
2-butanone	1263.6
n-pentanol	344.31
sec-butanol	548.98
n-hexane	36.4
ethylene glycol	355.94
NMP	11033.06
cyclohexane	68.89
DMSO	5162.6
n-butyl acetate	542.89
n-octanol	131.71
chloroform	2926.19
n-propyl acetate	588.51
acetic acid	3436.12
dichloromethane	3223.18
cyclohexanone	2535.24
propylene glycol	527.07
isopropyl acetate	707.12
DMAc	6795.38
2-ethoxyethanol	887.76
isopentanol	406.32
n-heptane	14.97
ethyl formate	817.41
1,2-dichloroethane	2364.91
n-hexanol	240.9
2-methoxyethanol	1703.75
isobutyl acetate	329.98
tetrachloromethane	419.1
n-pentyl acetate	437.17
transcutol	1777.78
n-heptanol	138.95
ethylbenzene	283.55
MIBK	538.09
2-propoxyethanol	795.77
tert-butanol	577.44
MTBE	414.29
2-butoxyethanol	487.68
propionic acid	1601.91
o-xylene	464.92
formic acid	1981.84
diethyl ether	383.63
m-xylene	359.84
p-xylene	355.02
chlorobenzene	1023.98
dimethyl carbonate	1262.67
n-octane	7.78
formamide	2888.45
cyclopentanone	3643.42
2-pentanone	990.96
anisole	607.88
cyclopentyl methyl ether	1331.11
gamma-butyrolactone	5699.37
1-methoxy-2-propanol	1354.81
pyridine	1846.07
3-pentanone	974.64
furfural	3935.34
n-dodecane	6.62
diethylene glycol	670.82
diisopropyl ether	116.33
tert-amyl alcohol	610.26
acetylacetone	1734.8
n-hexadecane	7.66
acetophenone	1064.53
methyl propionate	1620.59
isopentyl acetate	507.68
trichloroethylene	5182.15
n-nonanol	128.29
cyclohexanol	798.46
benzyl alcohol	665.47
2-ethylhexanol	159.67
isooctanol	116.3
dipropyl ether	200.83
1,2-dichlorobenzene	1120.95
ethyl lactate	511.15
propylene carbonate	2766.44
n-methylformamide	2979.31
2-pentanol	339.65
n-pentane	35.39
1-propoxy-2-propanol	511.01
1-methoxy-2-propyl acetate	838.31
2-(2-methoxypropoxy) propanol	585.96
mesitylene	179.77
ε-caprolactone	2641.33
p-cymene	129.98
epichlorohydrin	4012.56
1,1,1-trichloroethane	1928.71
2-aminoethanol	700.16
morpholine-4-carbaldehyde	4702.31
sulfolane	8229.96
2,2,4-trimethylpentane	29.1
2-methyltetrahydrofuran	1662.23
n-hexyl acetate	524.45
isooctane	12.59
2-(2-butoxyethoxy)ethanol	695.38
sec-butyl acetate	422.93
tert-butyl acetate	716.06
decalin	54.36
glycerin	996.39
diglyme	1271.86
acrylic acid	1902.9
isopropyl myristate	159.99
n-butyric acid	1608.36
acetyl acetate	1062.46
di(2-ethylhexyl) phthalate	265.44
ethyl propionate	679.84
nitromethane	5447.59
1,2-diethoxyethane	436.0
benzonitrile	737.38
trioctyl phosphate	161.3
1-bromopropane	806.93
gamma-valerolactone	5167.16
n-decanol	87.36
triethyl phosphate	324.32
4-methyl-2-pentanol	181.0
propionitrile	605.21
vinylene carbonate	2517.43
1,1,2-trichlorotrifluoroethane	3975.34
DMS	913.44
cumene	183.0
2-octanol	91.25
2-hexanone	528.11
octyl acetate	245.6
limonene	230.14
1,2-dimethoxyethane	1137.65
ethyl orthosilicate	272.67
tributyl phosphate	239.88
diacetone alcohol	991.01
N,N-dimethylaniline	573.59
acrylonitrile	1124.19
aniline	1006.7
1,3-propanediol	791.89
bromobenzene	1002.4
dibromomethane	1774.79
1,1,2,2-tetrachloroethane	4000.61
2-methyl-cyclohexyl acetate	475.4
tetrabutyl urea	376.76
diisobutyl methanol	86.5
2-phenylethanol	434.92
styrene	368.13
dioctyl adipate	337.96
dimethyl sulfate	3246.74
ethyl butyrate	460.06
methyl lactate	1246.05
butyl lactate	462.85
diethyl carbonate	354.62
propanediol butyl ether	472.83
triethyl orthoformate	316.41
p-tert-butyltoluene	118.76
methyl 4-tert-butylbenzoate	771.18
morpholine	1863.52
tert-butylamine	302.82
n-dodecanol	62.6
dimethoxymethane	1884.14
ethylene carbonate	1837.69
cyrene	1122.91
2-ethoxyethyl acetate	736.94
2-ethylhexyl acetate	400.12
1,2,4-trichlorobenzene	1611.49
4-methylpyridine	2031.55
dibutyl ether	149.55
2,6-dimethyl-4-heptanol	86.5
DEF	2187.53
dimethyl isosorbide	1284.98
tetrachloroethylene	2401.73
eugenol	589.5
triacetin	863.94
span 80	491.39
1,4-butanediol	317.19
1,1-dichloroethane	1747.87
2-methyl-1-pentanol	340.4
methyl formate	2225.74
2-methyl-1-butanol	489.77
n-decane	11.66
butyronitrile	475.61
3,7-dimethyl-1-octanol	149.52
1-chlorooctane	91.78
1-chlorotetradecane	35.14
n-nonane	10.3
undecane	8.43
tert-butylcyclohexane	34.73
cyclooctane	20.38
cyclopentanol	1099.34
tetrahydropyran	1038.74
tert-amyl methyl ether	487.8
2,5,8-trioxanonane	864.88
1-hexene	149.63
2-isopropoxyethanol	554.71
2,2,2-trifluoroethanol	1785.88
methyl butyrate	930.42

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