Molecular formula
C6H12O

SMILES
CC(C)CC=CO

Fragrance
Green	78.92%
Fruity	45.12%
Pungent	44.14%
Vegetable	36.87%
Fresh	33.38%
Ethereal	32.41%
Cocoa	31.18%
Sharp	30.87%
Fermented	29.42%
Cheesy	27.54%

 

Flavor
Green	59.27%
Fruity	36.64%
Fatty	34.37%
Ethereal	32.19%
Oily	29.75%
Aldehydic	29.26%
Fresh	28.61%
Vegetable	28.05%
Pungent	26.32%
Citrus	24.93%

 

Odor impact est.
Medium

XLogP3-AA
2.0

pKa est.
8.88 (weak base)

Molecular weight
100.16 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Very fast

Boiling point est.
143°C

Flash point

• 53.06 ˚C est.

• isohexenol

Isohexenol is commonly evaluated as a precursor for fragrance compounds and odorants; in cosmetics and personal care it may be used as a solvent or a precursor for fragrance formulations; in industrial manufacturing it can serve as a solvent or reactive intermediate for chemical syntheses; it provides a building block for polymers and plastics through functional-group transformations; it may be used as a solvent for coatings, inks, or cleaning formulations in industrial settings.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	181.26
methanol	206.79
isopropanol	170.54
water	1.44
ethyl acetate	56.61
n-propanol	155.0
acetone	92.85
n-butanol	154.32
acetonitrile	44.08
DMF	119.79
toluene	22.06
isobutanol	127.17
1,4-dioxane	109.53
methyl acetate	64.31
THF	253.55
2-butanone	84.11
n-pentanol	100.64
sec-butanol	150.31
n-hexane	31.36
ethylene glycol	80.56
NMP	136.89
cyclohexane	19.35
DMSO	134.34
n-butyl acetate	134.06
n-octanol	96.21
chloroform	136.58
n-propyl acetate	53.82
acetic acid	116.75
dichloromethane	77.64
cyclohexanone	126.91
propylene glycol	132.36
isopropyl acetate	45.63
DMAc	83.41
2-ethoxyethanol	105.34
isopentanol	132.92
n-heptane	40.54
ethyl formate	47.89
1,2-dichloroethane	56.66
n-hexanol	287.81
2-methoxyethanol	178.69
isobutyl acetate	49.02
tetrachloromethane	40.82
n-pentyl acetate	59.59
transcutol	257.29
n-heptanol	116.34
ethylbenzene	22.63
MIBK	60.23
2-propoxyethanol	272.75
tert-butanol	229.55
MTBE	113.46
2-butoxyethanol	148.09
propionic acid	122.04
o-xylene	25.17
formic acid	46.1
diethyl ether	53.77
m-xylene	29.34
p-xylene	29.14
chlorobenzene	38.22
dimethyl carbonate	20.76
n-octane	13.49
formamide	32.02
cyclopentanone	170.71
2-pentanone	72.28
anisole	48.0
cyclopentyl methyl ether	101.53
gamma-butyrolactone	152.74
1-methoxy-2-propanol	169.85
pyridine	67.14
3-pentanone	46.63
furfural	128.84
n-dodecane	9.85
diethylene glycol	181.16
diisopropyl ether	31.5
tert-amyl alcohol	176.28
acetylacetone	64.59
n-hexadecane	10.38
acetophenone	47.72
methyl propionate	51.34
isopentyl acetate	118.04
trichloroethylene	117.78
n-nonanol	78.93
cyclohexanol	118.32
benzyl alcohol	50.4
2-ethylhexanol	149.14
isooctanol	92.72
dipropyl ether	102.77
1,2-dichlorobenzene	42.58
ethyl lactate	50.64
propylene carbonate	92.74
n-methylformamide	67.56
2-pentanol	111.05
n-pentane	19.9
1-propoxy-2-propanol	234.38
1-methoxy-2-propyl acetate	104.54
2-(2-methoxypropoxy) propanol	114.61
mesitylene	24.96
ε-caprolactone	107.5
p-cymene	38.35
epichlorohydrin	122.21
1,1,1-trichloroethane	80.58
2-aminoethanol	139.35
morpholine-4-carbaldehyde	135.26
sulfolane	195.84
2,2,4-trimethylpentane	18.11
2-methyltetrahydrofuran	163.7
n-hexyl acetate	89.58
isooctane	18.2
2-(2-butoxyethoxy)ethanol	154.23
sec-butyl acetate	41.46
tert-butyl acetate	67.75
decalin	16.63
glycerin	144.67
diglyme	197.7
acrylic acid	93.79
isopropyl myristate	42.54
n-butyric acid	148.46
acetyl acetate	35.17
di(2-ethylhexyl) phthalate	47.85
ethyl propionate	42.07
nitromethane	78.09
1,2-diethoxyethane	76.27
benzonitrile	55.26
trioctyl phosphate	43.99
1-bromopropane	50.35
gamma-valerolactone	179.44
n-decanol	60.99
triethyl phosphate	41.49
4-methyl-2-pentanol	79.92
propionitrile	64.93
vinylene carbonate	73.7
1,1,2-trichlorotrifluoroethane	137.71
DMS	47.59
cumene	25.81
2-octanol	73.2
2-hexanone	71.83
octyl acetate	55.06
limonene	63.29
1,2-dimethoxyethane	114.66
ethyl orthosilicate	44.81
tributyl phosphate	43.13
diacetone alcohol	119.29
N,N-dimethylaniline	40.49
acrylonitrile	67.75
aniline	47.56
1,3-propanediol	149.85
bromobenzene	33.23
dibromomethane	65.52
1,1,2,2-tetrachloroethane	119.06
2-methyl-cyclohexyl acetate	77.65
tetrabutyl urea	54.97
diisobutyl methanol	84.08
2-phenylethanol	93.18
styrene	22.64
dioctyl adipate	55.79
dimethyl sulfate	40.07
ethyl butyrate	77.05
methyl lactate	61.44
butyl lactate	74.52
diethyl carbonate	46.37
propanediol butyl ether	148.84
triethyl orthoformate	63.91
p-tert-butyltoluene	42.24
methyl 4-tert-butylbenzoate	74.38
morpholine	137.96
tert-butylamine	153.09
n-dodecanol	47.58
dimethoxymethane	69.33
ethylene carbonate	58.74
cyrene	86.36
2-ethoxyethyl acetate	63.47
2-ethylhexyl acetate	88.49
1,2,4-trichlorobenzene	54.25
4-methylpyridine	64.11
dibutyl ether	58.35
2,6-dimethyl-4-heptanol	84.08
DEF	65.69
dimethyl isosorbide	161.69
tetrachloroethylene	83.48
eugenol	86.84
triacetin	66.52
span 80	131.7
1,4-butanediol	70.82
1,1-dichloroethane	79.49
2-methyl-1-pentanol	88.4
methyl formate	46.34
2-methyl-1-butanol	120.02
n-decane	14.95
butyronitrile	78.26
3,7-dimethyl-1-octanol	91.68
1-chlorooctane	45.55
1-chlorotetradecane	21.13
n-nonane	15.36
undecane	11.69
tert-butylcyclohexane	23.68
cyclooctane	9.99
cyclopentanol	160.08
tetrahydropyran	121.47
tert-amyl methyl ether	85.48
2,5,8-trioxanonane	149.69
1-hexene	61.36
2-isopropoxyethanol	91.88
2,2,2-trifluoroethanol	36.88
methyl butyrate	60.36

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