Molecular formula
C13H26O2

SMILES
CCCCCCCOC(=O)CCC(C)C

Fragrance
Fruity	88.96%
Oily	68.68%
Herbal	67.38%
Green	59.27%
Winey	58.96%
Apple	52.84%
Fatty	45.27%
Sweet	43.83%
Cognac	40.06%
Floral	38.88%

 

Flavor
Fruity	66.78%
Green	60.09%
Waxy	48.64%
Oily	43.23%
Floral	40.22%
Tropical	39.85%
Sweet	39.61%
Apple	38.35%
Herbal	38.34%
Soapy	33.56%

 

Odor impact est.
Medium

XLogP3-AA
4.6

pKa est.
8.12 (weak base)

Molecular weight
214.34 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Slow

Boiling point est.
255°C

Flash point

• 107.49 ˚C est.

• SCHEMBL6439025

Heptyl 4-methylpentanoate is principally used as an odorant and fragrance ingredient in the fragrance and cosmetics industries, where it can contribute fruity and green note profiles and may function as a fixative to improve scent retention. It is commonly evaluated for use in flavor formulations as an aroma compound or flavor precursor. In household products and cleaning formulations, it is employed to impart or enhance fragrance. In industrial manufacturing, it can serve as an intermediate in the synthesis of aroma compounds for specialty applications. It may also appear as a fragrance additive in coatings and inks to provide scent.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	5328.61
methanol	5012.6
isopropanol	4704.7
water	0.11
ethyl acetate	4752.18
n-propanol	3923.18
acetone	5685.38
n-butanol	3920.44
acetonitrile	3198.79
DMF	3761.18
toluene	1786.66
isobutanol	3213.93
1,4-dioxane	4517.04
methyl acetate	2825.05
THF	6534.07
2-butanone	4193.73
n-pentanol	2728.13
sec-butanol	3740.5
n-hexane	1125.17
ethylene glycol	257.43
NMP	2316.09
cyclohexane	1527.32
DMSO	3654.1
n-butyl acetate	4397.62
n-octanol	1052.46
chloroform	6487.02
n-propyl acetate	2943.14
acetic acid	2121.38
dichloromethane	5727.23
cyclohexanone	5950.5
propylene glycol	680.3
isopropyl acetate	3166.5
DMAc	2539.98
2-ethoxyethanol	2264.76
isopentanol	3617.91
n-heptane	424.2
ethyl formate	2072.24
1,2-dichloroethane	4538.53
n-hexanol	3055.49
2-methoxyethanol	3418.35
isobutyl acetate	1827.06
tetrachloromethane	1109.51
n-pentyl acetate	2024.09
transcutol	6300.3
n-heptanol	1047.9
ethylbenzene	1038.79
MIBK	2261.69
2-propoxyethanol	3215.48
tert-butanol	4938.57
MTBE	5196.77
2-butoxyethanol	1734.45
propionic acid	1814.24
o-xylene	1048.19
formic acid	394.09
diethyl ether	4608.88
m-xylene	1114.51
p-xylene	1393.63
chlorobenzene	2210.25
dimethyl carbonate	481.2
n-octane	156.51
formamide	619.82
cyclopentanone	4247.26
2-pentanone	4012.97
anisole	1654.08
cyclopentyl methyl ether	3373.46
gamma-butyrolactone	3540.06
1-methoxy-2-propanol	2923.64
pyridine	4185.88
3-pentanone	2173.74
furfural	2752.71
n-dodecane	91.57
diethylene glycol	1407.29
diisopropyl ether	1366.24
tert-amyl alcohol	3916.97
acetylacetone	3084.1
n-hexadecane	111.13
acetophenone	1446.86
methyl propionate	2141.19
isopentyl acetate	3779.44
trichloroethylene	6727.39
n-nonanol	869.82
cyclohexanol	3628.39
benzyl alcohol	1294.95
2-ethylhexanol	1882.04
isooctanol	913.51
dipropyl ether	2294.5
1,2-dichlorobenzene	1858.95
ethyl lactate	759.74
propylene carbonate	2143.54
n-methylformamide	1600.64
2-pentanol	2993.33
n-pentane	661.47
1-propoxy-2-propanol	2856.43
1-methoxy-2-propyl acetate	2380.93
2-(2-methoxypropoxy) propanol	1334.98
mesitylene	735.29
ε-caprolactone	4273.03
p-cymene	617.78
epichlorohydrin	4766.92
1,1,1-trichloroethane	4367.16
2-aminoethanol	974.82
morpholine-4-carbaldehyde	2637.27
sulfolane	3236.79
2,2,4-trimethylpentane	271.89
2-methyltetrahydrofuran	5667.72
n-hexyl acetate	2414.59
isooctane	224.46
2-(2-butoxyethoxy)ethanol	1933.57
sec-butyl acetate	2140.9
tert-butyl acetate	2730.94
decalin	483.78
glycerin	601.1
diglyme	3507.68
acrylic acid	1052.52
isopropyl myristate	774.76
n-butyric acid	4127.54
acetyl acetate	1939.44
di(2-ethylhexyl) phthalate	612.47
ethyl propionate	2239.58
nitromethane	2890.49
1,2-diethoxyethane	3320.24
benzonitrile	2143.72
trioctyl phosphate	461.12
1-bromopropane	3666.39
gamma-valerolactone	4926.16
n-decanol	580.76
triethyl phosphate	645.69
4-methyl-2-pentanol	1533.68
propionitrile	2848.48
vinylene carbonate	1751.9
1,1,2-trichlorotrifluoroethane	2464.7
DMS	1133.37
cumene	672.44
2-octanol	857.98
2-hexanone	3029.58
octyl acetate	908.72
limonene	1165.85
1,2-dimethoxyethane	4451.88
ethyl orthosilicate	706.48
tributyl phosphate	637.06
diacetone alcohol	2232.72
N,N-dimethylaniline	1012.76
acrylonitrile	2425.35
aniline	1741.37
1,3-propanediol	1806.48
bromobenzene	2452.81
dibromomethane	4350.11
1,1,2,2-tetrachloroethane	5829.39
2-methyl-cyclohexyl acetate	1420.85
tetrabutyl urea	747.5
diisobutyl methanol	984.72
2-phenylethanol	1436.75
styrene	1414.01
dioctyl adipate	1033.75
dimethyl sulfate	650.28
ethyl butyrate	2364.78
methyl lactate	734.03
butyl lactate	1237.17
diethyl carbonate	1192.39
propanediol butyl ether	1372.56
triethyl orthoformate	1328.94
p-tert-butyltoluene	587.35
methyl 4-tert-butylbenzoate	1089.85
morpholine	6624.68
tert-butylamine	3269.7
n-dodecanol	412.05
dimethoxymethane	2114.91
ethylene carbonate	1790.68
cyrene	885.63
2-ethoxyethyl acetate	2016.0
2-ethylhexyl acetate	2752.76
1,2,4-trichlorobenzene	1956.03
4-methylpyridine	4126.11
dibutyl ether	2051.2
2,6-dimethyl-4-heptanol	984.72
DEF	3296.23
dimethyl isosorbide	1877.03
tetrachloroethylene	3539.82
eugenol	1083.43
triacetin	1442.72
span 80	1342.62
1,4-butanediol	759.15
1,1-dichloroethane	5220.6
2-methyl-1-pentanol	2380.39
methyl formate	981.27
2-methyl-1-butanol	2997.35
n-decane	189.87
butyronitrile	3992.81
3,7-dimethyl-1-octanol	1236.47
1-chlorooctane	831.59
1-chlorotetradecane	269.1
n-nonane	207.3
undecane	124.93
tert-butylcyclohexane	430.89
cyclooctane	347.52
cyclopentanol	2884.08
tetrahydropyran	7337.75
tert-amyl methyl ether	2944.53
2,5,8-trioxanonane	2053.2
1-hexene	3194.62
2-isopropoxyethanol	1798.16
2,2,2-trifluoroethanol	442.82
methyl butyrate	3389.12

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