Molecular formula
C8H18O2

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

Fragrance
Floral	46.54%
Green	45.03%
Oily	44.54%
Sweet	42.63%
Herbal	41.69%
Woody	37.26%
Fruity	36.62%
Fresh	35.87%
Earthy	34.42%
Musty	32.93%

 

Flavor
Fruity	54.81%
Green	51.59%
Sweet	35.47%
Oily	32.56%
Woody	32.29%
Tropical	30.47%
Herbal	29.25%
Mild	29.19%
Floral	28.56%
Citrus	26.18%

 

Odor impact est.
Medium

XLogP3-AA
2.0

pKa est.
10.35 (weak base)

Molecular weight
146.23 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Moderately slow

Boiling point est.
200°C

Flash point

• 98.82 ˚C est.

• dimethylhexandiol
• SCHEMBL568424
• BYZVHVSHYLKDHZ-UHFFFAOYSA-N

Dimethylhexandiol is primarily used as an industrial intermediate and diol polyol in the synthesis of polyurethanes and polyester resins, providing the backbone for polyurethane foams, coatings, and adhesive systems; it also serves as a solvent or co-solvent in coatings, inks, and cleaning formulations; it can act as a crosslinking agent or plasticizer in polymer and adhesive formulations; it serves as a precursor to specialty polymers and high-performance materials; and it is evaluated as a feedstock for industrial applications and material development.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	1347.77
methanol	1428.08
isopropanol	1392.14
water	9.48
ethyl acetate	302.52
n-propanol	1013.48
acetone	528.74
n-butanol	956.87
acetonitrile	335.21
DMF	677.84
toluene	96.51
isobutanol	781.22
1,4-dioxane	1047.3
methyl acetate	270.97
THF	1436.85
2-butanone	369.94
n-pentanol	573.36
sec-butanol	943.13
n-hexane	153.29
ethylene glycol	288.24
NMP	476.63
cyclohexane	145.92
DMSO	679.06
n-butyl acetate	353.48
n-octanol	419.48
chloroform	592.96
n-propyl acetate	198.47
acetic acid	466.23
dichloromethane	399.97
cyclohexanone	564.15
propylene glycol	584.33
isopropyl acetate	243.29
DMAc	476.43
2-ethoxyethanol	542.45
isopentanol	762.8
n-heptane	126.73
ethyl formate	242.04
1,2-dichloroethane	233.23
n-hexanol	857.14
2-methoxyethanol	996.06
isobutyl acetate	165.21
tetrachloromethane	142.41
n-pentyl acetate	246.5
transcutol	910.04
n-heptanol	429.33
ethylbenzene	91.83
MIBK	268.48
2-propoxyethanol	823.06
tert-butanol	1450.66
MTBE	674.99
2-butoxyethanol	501.42
propionic acid	430.84
o-xylene	103.83
formic acid	202.39
diethyl ether	477.81
m-xylene	104.49
p-xylene	131.09
chlorobenzene	128.79
dimethyl carbonate	80.9
n-octane	51.21
formamide	210.05
cyclopentanone	606.54
2-pentanone	360.46
anisole	190.35
cyclopentyl methyl ether	458.96
gamma-butyrolactone	569.33
1-methoxy-2-propanol	858.14
pyridine	305.28
3-pentanone	198.48
furfural	405.09
n-dodecane	40.88
diethylene glycol	583.6
diisopropyl ether	178.79
tert-amyl alcohol	993.93
acetylacetone	305.54
n-hexadecane	43.38
acetophenone	149.89
methyl propionate	215.78
isopentyl acetate	331.39
trichloroethylene	334.32
n-nonanol	346.25
cyclohexanol	636.46
benzyl alcohol	193.46
2-ethylhexanol	425.15
isooctanol	317.87
dipropyl ether	341.18
1,2-dichlorobenzene	124.08
ethyl lactate	135.36
propylene carbonate	305.17
n-methylformamide	351.88
2-pentanol	627.07
n-pentane	138.4
1-propoxy-2-propanol	606.08
1-methoxy-2-propyl acetate	298.42
2-(2-methoxypropoxy) propanol	348.77
mesitylene	87.9
ε-caprolactone	462.05
p-cymene	96.85
epichlorohydrin	495.7
1,1,1-trichloroethane	283.87
2-aminoethanol	643.63
morpholine-4-carbaldehyde	628.34
sulfolane	621.45
2,2,4-trimethylpentane	77.11
2-methyltetrahydrofuran	854.69
n-hexyl acetate	371.71
isooctane	66.24
2-(2-butoxyethoxy)ethanol	511.5
sec-butyl acetate	155.13
tert-butyl acetate	300.72
decalin	66.2
glycerin	583.67
diglyme	700.4
acrylic acid	274.83
isopropyl myristate	164.13
n-butyric acid	632.02
acetyl acetate	161.84
di(2-ethylhexyl) phthalate	153.31
ethyl propionate	165.82
nitromethane	417.43
1,2-diethoxyethane	336.63
benzonitrile	204.42
trioctyl phosphate	148.85
1-bromopropane	264.68
gamma-valerolactone	721.87
n-decanol	256.28
triethyl phosphate	115.13
4-methyl-2-pentanol	383.87
propionitrile	388.0
vinylene carbonate	245.18
1,1,2-trichlorotrifluoroethane	397.83
DMS	151.54
cumene	88.51
2-octanol	307.99
2-hexanone	275.83
octyl acetate	203.75
limonene	168.86
1,2-dimethoxyethane	790.55
ethyl orthosilicate	122.34
tributyl phosphate	143.96
diacetone alcohol	429.23
N,N-dimethylaniline	154.93
acrylonitrile	311.07
aniline	205.41
1,3-propanediol	782.18
bromobenzene	111.67
dibromomethane	306.66
1,1,2,2-tetrachloroethane	383.67
2-methyl-cyclohexyl acetate	212.89
tetrabutyl urea	178.48
diisobutyl methanol	243.23
2-phenylethanol	254.35
styrene	94.14
dioctyl adipate	193.11
dimethyl sulfate	136.12
ethyl butyrate	207.59
methyl lactate	196.49
butyl lactate	225.12
diethyl carbonate	127.07
propanediol butyl ether	465.55
triethyl orthoformate	170.06
p-tert-butyltoluene	110.16
methyl 4-tert-butylbenzoate	240.92
morpholine	1111.2
tert-butylamine	1020.05
n-dodecanol	200.76
dimethoxymethane	424.7
ethylene carbonate	231.38
cyrene	256.6
2-ethoxyethyl acetate	234.99
2-ethylhexyl acetate	248.29
1,2,4-trichlorobenzene	152.41
4-methylpyridine	311.53
dibutyl ether	290.08
2,6-dimethyl-4-heptanol	243.23
DEF	324.19
dimethyl isosorbide	454.83
tetrachloroethylene	262.01
eugenol	228.24
triacetin	231.55
span 80	419.57
1,4-butanediol	334.39
1,1-dichloroethane	344.38
2-methyl-1-pentanol	453.73
methyl formate	211.52
2-methyl-1-butanol	619.68
n-decane	69.09
butyronitrile	487.82
3,7-dimethyl-1-octanol	354.16
1-chlorooctane	181.35
1-chlorotetradecane	77.74
n-nonane	69.91
undecane	51.27
tert-butylcyclohexane	80.17
cyclooctane	51.32
cyclopentanol	766.81
tetrahydropyran	913.12
tert-amyl methyl ether	410.67
2,5,8-trioxanonane	514.44
1-hexene	331.31
2-isopropoxyethanol	391.98
2,2,2-trifluoroethanol	142.56
methyl butyrate	236.88

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