Molecular formula
C15H22O2

SMILES
CCCCCCOC(=O)CCC1=CC=CC=C1

Fragrance
Fruity	84.04%
Green	73.67%
Sweet	69.89%
Floral	63.22%
Herbal	53.95%
Balsamic	51.54%
Winey	45.37%
Rose	45.32%
Waxy	43.09%
Apricot	38.24%

 

Flavor
Green	71.49%
Fruity	67.82%
Waxy	60.16%
Sweet	48.96%
Floral	48.22%
Balsam	48.08%
Rose	47.3%
Wine	38.26%
Honey	35.66%
Fresh	35.48%

 

Odor impact est.
Medium

XLogP3-AA
4.7

pKa est.
7.32 (neutral)

Molecular weight
234.33 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
303°C

Flash point

• 143.81 ˚C est.

• Benzenepropanoic acid, hexyl ester
• Hexyl 3-phenylpropanoate
• Hexyl dihydrocinnamate
• Hexyl 3-phenylpropanoate #
• SCHEMBL7636074
• QEZQCYPWLDTKCO-UHFFFAOYSA-N
• 3-Phenylpropionic acid n-hexyl ester

Hexyl 3-phenylpropanoate is primarily used as a fragrance ingredient in perfumery, acting as an odorant and fragrance component for cosmetics and personal care products. It is also evaluated for flavor/aroma applications in select food-related formulations, subject to regulatory approval. In household products and cleaning formulations, the ester can contribute a pleasant, lasting scent. Additionally, it may serve as an intermediate in organic synthesis or as a processing aid and odor carrier in certain polymer, coating, or adhesive formulations, depending on the formulation and safety requirements.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	3070.66
methanol	4765.05
isopropanol	1273.37
water	0.23
ethyl acetate	4566.63
n-propanol	1776.82
acetone	5594.24
n-butanol	1442.91
acetonitrile	4102.12
DMF	4916.91
toluene	981.71
isobutanol	1033.27
1,4-dioxane	3120.17
methyl acetate	2769.76
THF	2832.83
2-butanone	3099.32
n-pentanol	897.08
sec-butanol	969.12
n-hexane	85.51
ethylene glycol	236.82
NMP	2366.21
cyclohexane	148.08
DMSO	6066.65
n-butyl acetate	2013.65
n-octanol	205.45
chloroform	5848.03
n-propyl acetate	2006.3
acetic acid	1869.21
dichloromethane	8147.37
cyclohexanone	3294.55
propylene glycol	329.47
isopropyl acetate	1998.09
DMAc	3308.22
2-ethoxyethanol	1524.13
isopentanol	1130.15
n-heptane	35.75
ethyl formate	1516.13
1,2-dichloroethane	6408.57
n-hexanol	693.23
2-methoxyethanol	2620.62
isobutyl acetate	1020.69
tetrachloromethane	463.15
n-pentyl acetate	811.92
transcutol	6049.79
n-heptanol	233.93
ethylbenzene	437.46
MIBK	1227.1
2-propoxyethanol	1402.58
tert-butanol	1277.55
MTBE	1931.37
2-butoxyethanol	653.77
propionic acid	1303.65
o-xylene	465.3
formic acid	524.24
diethyl ether	3126.04
m-xylene	509.87
p-xylene	509.09
chlorobenzene	1586.38
dimethyl carbonate	839.68
n-octane	16.13
formamide	1280.56
cyclopentanone	3107.63
2-pentanone	2671.31
anisole	1160.79
cyclopentyl methyl ether	1596.71
gamma-butyrolactone	3235.47
1-methoxy-2-propanol	1611.23
pyridine	3224.87
3-pentanone	1873.85
furfural	2258.74
n-dodecane	14.61
diethylene glycol	891.75
diisopropyl ether	489.83
tert-amyl alcohol	968.46
acetylacetone	2864.35
n-hexadecane	17.89
acetophenone	1027.57
methyl propionate	2539.14
isopentyl acetate	1542.77
trichloroethylene	8341.64
n-nonanol	188.38
cyclohexanol	940.78
benzyl alcohol	742.98
2-ethylhexanol	424.99
isooctanol	207.6
dipropyl ether	738.45
1,2-dichlorobenzene	1391.45
ethyl lactate	459.45
propylene carbonate	1625.13
n-methylformamide	2263.35
2-pentanol	785.73
n-pentane	56.55
1-propoxy-2-propanol	930.01
1-methoxy-2-propyl acetate	1465.73
2-(2-methoxypropoxy) propanol	649.66
mesitylene	285.06
ε-caprolactone	2426.26
p-cymene	192.62
epichlorohydrin	4853.81
1,1,1-trichloroethane	3107.37
2-aminoethanol	659.33
morpholine-4-carbaldehyde	2273.66
sulfolane	3296.62
2,2,4-trimethylpentane	43.78
2-methyltetrahydrofuran	2217.83
n-hexyl acetate	910.31
isooctane	33.35
2-(2-butoxyethoxy)ethanol	1022.3
sec-butyl acetate	1132.48
tert-butyl acetate	1557.7
decalin	91.45
glycerin	421.04
diglyme	2244.14
acrylic acid	925.23
isopropyl myristate	288.41
n-butyric acid	2246.77
acetyl acetate	1855.95
di(2-ethylhexyl) phthalate	253.92
ethyl propionate	1569.4
nitromethane	5040.05
1,2-diethoxyethane	2254.17
benzonitrile	1144.6
trioctyl phosphate	164.92
1-bromopropane	2539.05
gamma-valerolactone	3560.03
n-decanol	132.79
triethyl phosphate	383.04
4-methyl-2-pentanol	369.69
propionitrile	1962.39
vinylene carbonate	1447.15
1,1,2-trichlorotrifluoroethane	2010.42
DMS	1003.95
cumene	244.96
2-octanol	154.85
2-hexanone	1556.06
octyl acetate	346.64
limonene	320.72
1,2-dimethoxyethane	2753.9
ethyl orthosilicate	365.97
tributyl phosphate	277.67
diacetone alcohol	1159.63
N,N-dimethylaniline	576.45
acrylonitrile	2316.82
aniline	1132.68
1,3-propanediol	1032.84
bromobenzene	1880.01
dibromomethane	4596.95
1,1,2,2-tetrachloroethane	5996.7
2-methyl-cyclohexyl acetate	626.57
tetrabutyl urea	356.2
diisobutyl methanol	223.66
2-phenylethanol	624.31
styrene	747.7
dioctyl adipate	455.11
dimethyl sulfate	1189.24
ethyl butyrate	1231.84
methyl lactate	622.71
butyl lactate	540.43
diethyl carbonate	729.62
propanediol butyl ether	521.03
triethyl orthoformate	620.02
p-tert-butyltoluene	174.61
methyl 4-tert-butylbenzoate	557.29
morpholine	4059.68
tert-butylamine	704.44
n-dodecanol	98.54
dimethoxymethane	2800.85
ethylene carbonate	1383.32
cyrene	526.43
2-ethoxyethyl acetate	1328.17
2-ethylhexyl acetate	1092.87
1,2,4-trichlorobenzene	1505.12
4-methylpyridine	2884.93
dibutyl ether	634.47
2,6-dimethyl-4-heptanol	223.66
DEF	3085.07
dimethyl isosorbide	1106.43
tetrachloroethylene	3396.68
eugenol	561.64
triacetin	906.59
span 80	495.7
1,4-butanediol	370.94
1,1-dichloroethane	4464.13
2-methyl-1-pentanol	772.34
methyl formate	1351.2
2-methyl-1-butanol	1038.8
n-decane	25.52
butyronitrile	1980.24
3,7-dimethyl-1-octanol	273.86
1-chlorooctane	202.3
1-chlorotetradecane	67.38
n-nonane	23.74
undecane	18.32
tert-butylcyclohexane	72.57
cyclooctane	33.5
cyclopentanol	822.83
tetrahydropyran	3210.15
tert-amyl methyl ether	1070.43
2,5,8-trioxanonane	1312.63
1-hexene	597.68
2-isopropoxyethanol	1001.35
2,2,2-trifluoroethanol	473.56
methyl butyrate	2263.03

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