Molecular formula
C8H14O3

SMILES
CCCCC(C(=O)C)C(=O)O

Fragrance
Fruity	84.59%
Herbal	60.25%
Cheesy	46.1%
Green	45.79%
Floral	40.59%
Sweet	38.98%
Caramellic	38.27%
Earthy	36.42%
Sour	34.52%
Fatty	31.63%

 

Flavor
Cheese	49.56%
Fruity	48.29%
Sour	41.46%
Acidic	34.96%
Sweat	33.98%
Fatty	29.45%
Odorless	28.26%
Butter	26.98%
Rancid	26.58%
Animal	26.15%

 

Odor impact est.
Medium

XLogP3-AA
1.7

pKa est.
7.39 (neutral)

Molecular weight
158.19 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
256°C

Flash point

• 122.13 ˚C est.

• 2-Acetylhexanoic Acid
• SCHEMBL321281
• JOBPYXBNOWQAEY-UHFFFAOYSA-N

2-Acetylhexanoic acid is commonly used as a fragrance intermediate and odorant precursor in perfumery, contributing fruity and green notes, and as a building block for ester derivatives employed in flavor formulations and cosmetic fragrances. It also serves as an industrial chemical intermediate for the synthesis of specialty esters and related compounds, and as a precursor in polymers, plastics, coatings, and inks where aroma release or fragrance functionality is desired. Additionally, it may be present in household products such as cleaners and air fresheners as part of fragrance ingredient packages.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	455.53
methanol	725.08
isopropanol	404.6
water	8.24
ethyl acetate	98.4
n-propanol	316.26
acetone	261.18
n-butanol	301.25
acetonitrile	101.82
DMF	927.04
toluene	23.37
isobutanol	232.86
1,4-dioxane	493.11
methyl acetate	102.26
THF	687.42
2-butanone	117.85
n-pentanol	193.22
sec-butanol	242.91
n-hexane	11.41
ethylene glycol	242.66
NMP	672.76
cyclohexane	16.97
DMSO	803.68
n-butyl acetate	102.03
n-octanol	92.97
chloroform	184.85
n-propyl acetate	60.86
acetic acid	412.79
dichloromethane	184.84
cyclohexanone	318.5
propylene glycol	326.03
isopropyl acetate	72.83
DMAc	406.97
2-ethoxyethanol	233.22
isopentanol	220.3
n-heptane	8.14
ethyl formate	130.8
1,2-dichloroethane	130.21
n-hexanol	224.86
2-methoxyethanol	585.85
isobutyl acetate	49.13
tetrachloromethane	27.25
n-pentyl acetate	67.02
transcutol	415.08
n-heptanol	92.99
ethylbenzene	26.23
MIBK	96.39
2-propoxyethanol	345.72
tert-butanol	422.16
MTBE	103.49
2-butoxyethanol	153.84
propionic acid	239.52
o-xylene	35.45
formic acid	211.54
diethyl ether	75.96
m-xylene	36.63
p-xylene	36.21
chlorobenzene	60.12
dimethyl carbonate	60.3
n-octane	4.28
formamide	204.42
cyclopentanone	397.73
2-pentanone	120.85
anisole	78.66
cyclopentyl methyl ether	172.22
gamma-butyrolactone	509.46
1-methoxy-2-propanol	432.2
pyridine	134.32
3-pentanone	64.35
furfural	352.61
n-dodecane	4.84
diethylene glycol	327.3
diisopropyl ether	28.18
tert-amyl alcohol	263.03
acetylacetone	163.84
n-hexadecane	5.42
acetophenone	86.36
methyl propionate	101.44
isopentyl acetate	98.7
trichloroethylene	225.39
n-nonanol	80.7
cyclohexanol	247.58
benzyl alcohol	107.23
2-ethylhexanol	95.87
isooctanol	72.92
dipropyl ether	56.45
1,2-dichlorobenzene	74.51
ethyl lactate	76.26
propylene carbonate	268.6
n-methylformamide	329.08
2-pentanol	162.08
n-pentane	9.8
1-propoxy-2-propanol	219.04
1-methoxy-2-propyl acetate	130.44
2-(2-methoxypropoxy) propanol	150.02
mesitylene	32.07
ε-caprolactone	267.04
p-cymene	31.18
epichlorohydrin	401.87
1,1,1-trichloroethane	94.09
2-aminoethanol	368.75
morpholine-4-carbaldehyde	500.9
sulfolane	703.12
2,2,4-trimethylpentane	9.19
2-methyltetrahydrofuran	313.81
n-hexyl acetate	110.32
isooctane	8.41
2-(2-butoxyethoxy)ethanol	213.61
sec-butyl acetate	43.24
tert-butyl acetate	105.64
decalin	12.5
glycerin	393.17
diglyme	294.82
acrylic acid	217.52
isopropyl myristate	47.61
n-butyric acid	292.26
acetyl acetate	79.64
di(2-ethylhexyl) phthalate	67.63
ethyl propionate	61.1
nitromethane	365.92
1,2-diethoxyethane	90.6
benzonitrile	106.57
trioctyl phosphate	56.63
1-bromopropane	60.07
gamma-valerolactone	528.76
n-decanol	62.12
triethyl phosphate	49.97
4-methyl-2-pentanol	99.09
propionitrile	93.76
vinylene carbonate	211.4
1,1,2-trichlorotrifluoroethane	296.46
DMS	85.93
cumene	28.44
2-octanol	63.47
2-hexanone	78.65
octyl acetate	65.84
limonene	49.79
1,2-dimethoxyethane	329.24
ethyl orthosilicate	47.2
tributyl phosphate	59.09
diacetone alcohol	216.75
N,N-dimethylaniline	70.33
acrylonitrile	130.77
aniline	80.09
1,3-propanediol	431.73
bromobenzene	48.8
dibromomethane	112.41
1,1,2,2-tetrachloroethane	217.24
2-methyl-cyclohexyl acetate	84.72
tetrabutyl urea	85.76
diisobutyl methanol	59.26
2-phenylethanol	119.72
styrene	27.03
dioctyl adipate	77.92
dimethyl sulfate	139.31
ethyl butyrate	69.79
methyl lactate	137.63
butyl lactate	90.43
diethyl carbonate	55.27
propanediol butyl ether	190.56
triethyl orthoformate	58.73
p-tert-butyltoluene	32.14
methyl 4-tert-butylbenzoate	122.09
morpholine	539.85
tert-butylamine	194.85
n-dodecanol	46.93
dimethoxymethane	273.61
ethylene carbonate	180.82
cyrene	188.04
2-ethoxyethyl acetate	87.05
2-ethylhexyl acetate	68.89
1,2,4-trichlorobenzene	96.06
4-methylpyridine	135.78
dibutyl ether	49.72
2,6-dimethyl-4-heptanol	59.26
DEF	178.52
dimethyl isosorbide	263.93
tetrachloroethylene	125.16
eugenol	121.48
triacetin	100.58
span 80	167.81
1,4-butanediol	180.73
1,1-dichloroethane	101.95
2-methyl-1-pentanol	162.53
methyl formate	224.39
2-methyl-1-butanol	193.01
n-decane	7.16
butyronitrile	129.79
3,7-dimethyl-1-octanol	86.02
1-chlorooctane	34.08
1-chlorotetradecane	15.9
n-nonane	6.73
undecane	5.73
tert-butylcyclohexane	12.82
cyclooctane	5.56
cyclopentanol	358.62
tetrahydropyran	289.8
tert-amyl methyl ether	83.75
2,5,8-trioxanonane	243.21
1-hexene	38.31
2-isopropoxyethanol	150.9
2,2,2-trifluoroethanol	128.16
methyl butyrate	97.33

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