Molecular formula
C13H18O2

SMILES
CCCOC(=O)C(CC)C1=CC=CC=C1

Fragrance
Fruity	85.73%
Sweet	78.14%
Floral	74.87%
Rose	56.35%
Balsamic	56.08%
Honey	53.98%
Spicy	40.15%
Green	37.98%
Berry	37.69%
Apricot	34.95%

 

Flavor
Floral	53.88%
Rose	51.76%
Fruity	51.04%
Sweet	47.26%
Waxy	46.38%
Green	43.56%
Honey	40.99%
Balsam	34.55%
Tropical	34.16%
Chocolate	29.67%

 

Odor impact est.
Medium

XLogP3-AA
3.5

pKa est.
7.3 (neutral)

Molecular weight
206.28 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Slow

Boiling point est.
254°C

Flash point

• 117.49 ˚C est.

• SCHEMBL3954433
• AKOS005766695

Propyl 2-phenylbutanoate is primarily used as an aroma chemical, serving as a fragrance ingredient in perfumery and cosmetics/personal care formulations such as lotions and shampoos. It may also be evaluated for flavor applications in limited food contexts and can act as an odorant additive in household products, coatings and inks, with potential use as an intermediate in industrial synthesis. Its use is subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	4306.04
methanol	5780.9
isopropanol	3216.02
water	2.32
ethyl acetate	3101.99
n-propanol	3421.49
acetone	5945.91
n-butanol	3463.71
acetonitrile	5655.95
DMF	7001.37
toluene	1391.1
isobutanol	2893.64
1,4-dioxane	4325.5
methyl acetate	2762.04
THF	3659.0
2-butanone	3520.31
n-pentanol	1975.05
sec-butanol	2503.97
n-hexane	347.35
ethylene glycol	532.45
NMP	3875.24
cyclohexane	711.37
DMSO	3847.84
n-butyl acetate	2437.86
n-octanol	884.35
chloroform	11160.01
n-propyl acetate	1819.48
acetic acid	3295.81
dichloromethane	10811.0
cyclohexanone	5426.51
propylene glycol	644.85
isopropyl acetate	1625.37
DMAc	3522.33
2-ethoxyethanol	1756.82
isopentanol	2461.67
n-heptane	153.25
ethyl formate	2620.93
1,2-dichloroethane	7597.6
n-hexanol	1876.26
2-methoxyethanol	3093.68
isobutyl acetate	1035.67
tetrachloromethane	1121.18
n-pentyl acetate	1269.37
transcutol	3649.22
n-heptanol	738.72
ethylbenzene	809.66
MIBK	1378.89
2-propoxyethanol	2100.73
tert-butanol	2519.02
MTBE	2237.61
2-butoxyethanol	1091.73
propionic acid	2250.81
o-xylene	706.94
formic acid	815.47
diethyl ether	3022.39
m-xylene	743.62
p-xylene	999.53
chlorobenzene	3083.75
dimethyl carbonate	1009.79
n-octane	95.03
formamide	1592.46
cyclopentanone	4309.51
2-pentanone	3019.95
anisole	1586.04
cyclopentyl methyl ether	1890.82
gamma-butyrolactone	4408.73
1-methoxy-2-propanol	1962.43
pyridine	5037.84
3-pentanone	1983.37
furfural	3617.26
n-dodecane	82.48
diethylene glycol	1196.73
diisopropyl ether	618.72
tert-amyl alcohol	2025.32
acetylacetone	2362.52
n-hexadecane	95.36
acetophenone	1424.22
methyl propionate	2130.93
isopentyl acetate	1792.24
trichloroethylene	11690.04
n-nonanol	699.27
cyclohexanol	2639.41
benzyl alcohol	1314.19
2-ethylhexanol	881.81
isooctanol	586.67
dipropyl ether	1035.2
1,2-dichlorobenzene	2324.21
ethyl lactate	648.62
propylene carbonate	2532.41
n-methylformamide	3486.4
2-pentanol	1907.24
n-pentane	298.23
1-propoxy-2-propanol	1329.21
1-methoxy-2-propyl acetate	1259.41
2-(2-methoxypropoxy) propanol	738.71
mesitylene	465.82
ε-caprolactone	3350.5
p-cymene	362.96
epichlorohydrin	5510.05
1,1,1-trichloroethane	4701.38
2-aminoethanol	1227.42
morpholine-4-carbaldehyde	2893.5
sulfolane	3763.0
2,2,4-trimethylpentane	125.78
2-methyltetrahydrofuran	2923.32
n-hexyl acetate	1712.08
isooctane	100.16
2-(2-butoxyethoxy)ethanol	1185.07
sec-butyl acetate	1034.71
tert-butyl acetate	1330.11
decalin	245.69
glycerin	709.18
diglyme	2384.96
acrylic acid	1940.96
isopropyl myristate	545.25
n-butyric acid	3533.01
acetyl acetate	1589.91
di(2-ethylhexyl) phthalate	415.5
ethyl propionate	1418.84
nitromethane	5146.43
1,2-diethoxyethane	1779.34
benzonitrile	2356.39
trioctyl phosphate	352.22
1-bromopropane	3649.97
gamma-valerolactone	4433.55
n-decanol	494.29
triethyl phosphate	457.23
4-methyl-2-pentanol	742.53
propionitrile	3976.22
vinylene carbonate	2636.22
1,1,2-trichlorotrifluoroethane	2759.48
DMS	1087.51
cumene	469.35
2-octanol	591.8
2-hexanone	1866.69
octyl acetate	773.49
limonene	590.56
1,2-dimethoxyethane	3434.53
ethyl orthosilicate	433.82
tributyl phosphate	457.73
diacetone alcohol	1222.85
N,N-dimethylaniline	866.92
acrylonitrile	4238.73
aniline	1831.08
1,3-propanediol	1982.85
bromobenzene	3378.54
dibromomethane	6893.17
1,1,2,2-tetrachloroethane	8649.64
2-methyl-cyclohexyl acetate	771.85
tetrabutyl urea	603.61
diisobutyl methanol	427.59
2-phenylethanol	1100.43
styrene	1299.34
dioctyl adipate	701.9
dimethyl sulfate	1216.99
ethyl butyrate	1338.49
methyl lactate	797.23
butyl lactate	843.51
diethyl carbonate	895.04
propanediol butyl ether	943.46
triethyl orthoformate	752.04
p-tert-butyltoluene	333.47
methyl 4-tert-butylbenzoate	848.85
morpholine	4997.21
tert-butylamine	1688.56
n-dodecanol	359.51
dimethoxymethane	2803.0
ethylene carbonate	2375.37
cyrene	712.2
2-ethoxyethyl acetate	1335.65
2-ethylhexyl acetate	1291.49
1,2,4-trichlorobenzene	2285.76
4-methylpyridine	4400.69
dibutyl ether	1125.7
2,6-dimethyl-4-heptanol	427.59
DEF	3247.63
dimethyl isosorbide	1158.01
tetrachloroethylene	5055.59
eugenol	882.62
triacetin	995.72
span 80	749.02
1,4-butanediol	805.65
1,1-dichloroethane	6788.94
2-methyl-1-pentanol	1552.75
methyl formate	2562.94
2-methyl-1-butanol	2519.18
n-decane	144.23
butyronitrile	4539.11
3,7-dimethyl-1-octanol	686.81
1-chlorooctane	703.57
1-chlorotetradecane	236.64
n-nonane	146.98
undecane	103.91
tert-butylcyclohexane	194.17
cyclooctane	152.11
cyclopentanol	2180.83
tetrahydropyran	4829.82
tert-amyl methyl ether	1317.33
2,5,8-trioxanonane	1299.44
1-hexene	1392.69
2-isopropoxyethanol	1084.34
2,2,2-trifluoroethanol	898.39
methyl butyrate	2304.34

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