Molecular formula
C8H14O2

SMILES
CCC(C)C(=O)C(=O)CC

Fragrance
Fruity	85.73%
Caramellic	55.61%
Buttery	55.31%
Sweet	42.56%
Creamy	40.97%
Nutty	39.77%
Fatty	39.44%
Cheesy	37.19%
Oily	30.74%
Ketonic	30.22%

 

Flavor
Fruity	65.87%
Sweet	57.31%
Caramel	53.0%
Creamy	51.11%
Butter	45.97%
Buttery	43.46%
Nutty	36.79%
Cheese	35.84%
Oily	34.85%
Berry	33.55%

 

Odor impact est.
High

XLogP3-AA
1.5

pKa est.
7.97 (neutral)

Molecular weight
142.2 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Fast

Boiling point est.
174°C

Flash point

• 67.27 ˚C est.

• SCHEMBL107501

5-Methylheptane-3,4-dione (CAS number: ) is typically employed as an intermediate in industrial organic synthesis, providing a building block for subsequent transformations to specialty chemicals. It is commonly evaluated as a fragrance/aroma precursor and may function as a mild fixative in perfumery. The diketone can serve as a solvent or processing aid in coatings, inks, and related surface-formulation systems. In polymer and plastics chemistry, it may act as a building-block precursor or a crosslinking agent for certain specialty polymers. It may also appear as a component in cleaning formulations as a solvent or intermediate. Actual usage depends on local regulations and formulation constraints.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	1511.13
methanol	1750.52
isopropanol	1562.28
water	21.47
ethyl acetate	1238.58
n-propanol	1325.09
acetone	2112.39
n-butanol	1170.42
acetonitrile	2801.6
DMF	2277.97
toluene	691.35
isobutanol	1159.98
1,4-dioxane	2294.87
methyl acetate	1728.1
THF	1851.42
2-butanone	1615.4
n-pentanol	1009.37
sec-butanol	1467.87
n-hexane	266.25
ethylene glycol	393.38
NMP	2170.19
cyclohexane	463.65
DMSO	1433.68
n-butyl acetate	1443.5
n-octanol	885.55
chloroform	5458.6
n-propyl acetate	1090.75
acetic acid	1831.83
dichloromethane	5155.4
cyclohexanone	2475.51
propylene glycol	475.47
isopropyl acetate	738.07
DMAc	1649.15
2-ethoxyethanol	1093.73
isopentanol	983.89
n-heptane	182.62
ethyl formate	1503.72
1,2-dichloroethane	2739.1
n-hexanol	1016.48
2-methoxyethanol	1423.79
isobutyl acetate	637.15
tetrachloromethane	1219.75
n-pentyl acetate	1065.15
transcutol	2196.21
n-heptanol	724.88
ethylbenzene	591.74
MIBK	683.81
2-propoxyethanol	1141.75
tert-butanol	1516.25
MTBE	1115.37
2-butoxyethanol	935.72
propionic acid	1483.06
o-xylene	589.62
formic acid	666.26
diethyl ether	1015.22
m-xylene	525.17
p-xylene	890.36
chlorobenzene	1821.59
dimethyl carbonate	463.81
n-octane	133.45
formamide	1079.8
cyclopentanone	2302.6
2-pentanone	1133.23
anisole	999.71
cyclopentyl methyl ether	904.63
gamma-butyrolactone	2931.5
1-methoxy-2-propanol	985.77
pyridine	2421.49
3-pentanone	883.45
furfural	2795.08
n-dodecane	112.7
diethylene glycol	817.99
diisopropyl ether	367.16
tert-amyl alcohol	1332.78
acetylacetone	1203.05
n-hexadecane	128.84
acetophenone	1069.23
methyl propionate	919.64
isopentyl acetate	1152.71
trichloroethylene	5608.87
n-nonanol	705.45
cyclohexanol	1296.49
benzyl alcohol	887.44
2-ethylhexanol	714.93
isooctanol	583.99
dipropyl ether	555.41
1,2-dichlorobenzene	1744.66
ethyl lactate	501.99
propylene carbonate	1776.31
n-methylformamide	1623.11
2-pentanol	865.22
n-pentane	222.62
1-propoxy-2-propanol	897.94
1-methoxy-2-propyl acetate	767.44
2-(2-methoxypropoxy) propanol	650.9
mesitylene	432.48
ε-caprolactone	2019.11
p-cymene	459.76
epichlorohydrin	2672.12
1,1,1-trichloroethane	3036.23
2-aminoethanol	721.19
morpholine-4-carbaldehyde	1924.92
sulfolane	2673.09
2,2,4-trimethylpentane	153.04
2-methyltetrahydrofuran	1678.54
n-hexyl acetate	1466.44
isooctane	113.69
2-(2-butoxyethoxy)ethanol	913.29
sec-butyl acetate	637.99
tert-butyl acetate	767.43
decalin	228.32
glycerin	538.2
diglyme	1814.46
acrylic acid	1382.31
isopropyl myristate	510.83
n-butyric acid	1594.44
acetyl acetate	816.73
di(2-ethylhexyl) phthalate	391.75
ethyl propionate	794.61
nitromethane	3159.16
1,2-diethoxyethane	1020.67
benzonitrile	1932.05
trioctyl phosphate	367.65
1-bromopropane	1471.63
gamma-valerolactone	2643.0
n-decanol	515.37
triethyl phosphate	424.96
4-methyl-2-pentanol	463.98
propionitrile	1785.9
vinylene carbonate	1910.62
1,1,2-trichlorotrifluoroethane	1761.75
DMS	857.02
cumene	468.33
2-octanol	684.77
2-hexanone	1089.74
octyl acetate	669.17
limonene	606.96
1,2-dimethoxyethane	1797.97
ethyl orthosilicate	388.14
tributyl phosphate	428.17
diacetone alcohol	798.71
N,N-dimethylaniline	665.48
acrylonitrile	2391.73
aniline	929.84
1,3-propanediol	941.39
bromobenzene	1913.0
dibromomethane	3250.44
1,1,2,2-tetrachloroethane	4026.85
2-methyl-cyclohexyl acetate	678.65
tetrabutyl urea	531.28
diisobutyl methanol	392.66
2-phenylethanol	862.0
styrene	789.62
dioctyl adipate	613.74
dimethyl sulfate	729.5
ethyl butyrate	887.19
methyl lactate	514.24
butyl lactate	720.71
diethyl carbonate	702.73
propanediol butyl ether	925.71
triethyl orthoformate	558.26
p-tert-butyltoluene	420.49
methyl 4-tert-butylbenzoate	840.69
morpholine	2120.3
tert-butylamine	1103.13
n-dodecanol	386.01
dimethoxymethane	944.36
ethylene carbonate	1500.87
cyrene	618.2
2-ethoxyethyl acetate	992.88
2-ethylhexyl acetate	889.99
1,2,4-trichlorobenzene	1803.69
4-methylpyridine	2096.14
dibutyl ether	768.34
2,6-dimethyl-4-heptanol	392.66
DEF	1273.98
dimethyl isosorbide	1011.84
tetrachloroethylene	2937.76
eugenol	788.68
triacetin	943.45
span 80	656.39
1,4-butanediol	576.55
1,1-dichloroethane	3085.46
2-methyl-1-pentanol	883.16
methyl formate	1485.63
2-methyl-1-butanol	1011.37
n-decane	189.71
butyronitrile	1924.59
3,7-dimethyl-1-octanol	686.62
1-chlorooctane	693.26
1-chlorotetradecane	275.19
n-nonane	202.25
undecane	140.84
tert-butylcyclohexane	208.99
cyclooctane	143.63
cyclopentanol	1389.57
tetrahydropyran	1861.61
tert-amyl methyl ether	755.33
2,5,8-trioxanonane	1045.24
1-hexene	743.7
2-isopropoxyethanol	774.29
2,2,2-trifluoroethanol	688.91
methyl butyrate	1292.46

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