Công thức phân tử
C6H9O3-

SMILES
CCCC(=O)CC(=O)[O-]

Hương thơm
Trái cây	61.81%
Caramel	48.39%
Béo	44.66%
Bơ	41.76%
Phô mai	41.67%
Ngọt	39.3%
Chua	36.78%
Kem	34.36%
Sữa	29.5%
Hạt	26.49%

 

Hương vị
Fruity	43.63%
Cheese	41.06%
Caramel	33.97%
Sour	33.7%
Sweet	33.69%
Acidic	31.15%
Butter	29.31%
Buttery	25.5%
Sweat	25.07%
Sharp	23.9%

 

Cường độ mùi ước lượng
Trung bình

XLogP3-AA
1.1

pKa ước lượng
4.61 (axit yếu)

Khối lượng phân tử
129.13 g/mol

Điểm chớp cháy

• 70.51 ˚C ước lượng

• 3-Oxohexanoate
• 3-ketohexanoate
• CHEBI:37030
• METHYLPROPIONYLACETATE
• BDCLDNALSPBWPQ-UHFFFAOYSA-M
• DB-004039
• Q27117014

3-Oxohexanoate chủ yếu được xem là intermediate trong tổng hợp hữu cơ, đặc biệt cho các beta-keto ester và các dẫn xuất liên quan. Ứng dụng thực tế gồm làm tiền chất cho tổng hợp dược phẩm và các intermediates dược phẩm, làm tiền chất cho ngành nông nghiệp (agrochemical intermediates), làm khối xây dựng cho polymers và lớp phủ đặc thù (specialty polymers/plastics and coatings), và tham gia vào tổng hợp các hợp chất màu trong ngành dye/pigment. Việc sử dụng phụ thuộc vào yêu cầu công thức và quy định địa phương.

gpt-5-nano

Dung môi	Độ tan (g/L)
ethanol	323.39
methanol	490.32
isopropanol	188.56
water	19.17
ethyl acetate	254.44
n-propanol	168.11
acetone	541.01
n-butanol	162.87
acetonitrile	239.72
DMF	1312.35
toluene	29.05
isobutanol	109.03
1,4-dioxane	426.03
methyl acetate	275.51
THF	908.21
2-butanone	216.58
n-pentanol	88.63
sec-butanol	117.92
n-hexane	5.19
ethylene glycol	218.53
NMP	1346.42
cyclohexane	6.44
DMSO	1119.21
n-butyl acetate	102.42
n-octanol	62.86
chloroform	139.74
n-propyl acetate	104.94
acetic acid	740.87
dichloromethane	191.22
cyclohexanone	341.88
propylene glycol	225.56
isopropyl acetate	142.92
DMAc	789.81
2-ethoxyethanol	245.62
isopentanol	127.64
n-heptane	4.5
ethyl formate	221.34
1,2-dichloroethane	160.18
n-hexanol	102.84
2-methoxyethanol	704.02
isobutyl acetate	58.36
tetrachloromethane	15.87
n-pentyl acetate	74.61
transcutol	849.12
n-heptanol	41.67
ethylbenzene	22.17
MIBK	132.63
2-propoxyethanol	282.85
tert-butanol	223.38
MTBE	89.8
2-butoxyethanol	129.26
propionic acid	298.44
o-xylene	33.78
formic acid	412.2
diethyl ether	105.23
m-xylene	35.85
p-xylene	25.97
chlorobenzene	71.53
dimethyl carbonate	200.59
n-octane	2.25
formamide	515.88
cyclopentanone	609.29
2-pentanone	232.89
anisole	105.07
cyclopentyl methyl ether	239.21
gamma-butyrolactone	896.25
1-methoxy-2-propanol	491.27
pyridine	184.39
3-pentanone	125.63
furfural	678.26
n-dodecane	3.42
diethylene glycol	361.68
diisopropyl ether	32.24
tert-amyl alcohol	139.75
acetylacetone	409.66
n-hexadecane	3.87
acetophenone	126.01
methyl propionate	255.5
isopentyl acetate	93.51
trichloroethylene	296.21
n-nonanol	55.74
cyclohexanol	152.47
benzyl alcohol	97.38
2-ethylhexanol	49.68
isooctanol	33.65
dipropyl ether	52.5
1,2-dichlorobenzene	90.21
ethyl lactate	103.3
propylene carbonate	432.66
n-methylformamide	572.88
2-pentanol	96.61
n-pentane	5.33
1-propoxy-2-propanol	176.0
1-methoxy-2-propyl acetate	194.68
2-(2-methoxypropoxy) propanol	204.5
mesitylene	25.75
ε-caprolactone	357.25
p-cymene	23.65
epichlorohydrin	660.19
1,1,1-trichloroethane	108.51
2-aminoethanol	269.62
morpholine-4-carbaldehyde	924.19
sulfolane	1062.33
2,2,4-trimethylpentane	4.75
2-methyltetrahydrofuran	388.69
n-hexyl acetate	143.87
isooctane	4.35
2-(2-butoxyethoxy)ethanol	284.17
sec-butyl acetate	65.83
tert-butyl acetate	173.7
decalin	7.67
glycerin	356.92
diglyme	413.19
acrylic acid	333.51
isopropyl myristate	56.43
n-butyric acid	313.96
acetyl acetate	211.71
di(2-ethylhexyl) phthalate	74.63
ethyl propionate	122.13
nitromethane	1138.77
1,2-diethoxyethane	139.85
benzonitrile	124.74
trioctyl phosphate	51.88
1-bromopropane	53.2
gamma-valerolactone	872.42
n-decanol	42.92
triethyl phosphate	57.27
4-methyl-2-pentanol	61.43
propionitrile	130.35
vinylene carbonate	351.15
1,1,2-trichlorotrifluoroethane	410.7
DMS	192.28
cumene	20.06
2-octanol	31.77
2-hexanone	100.79
octyl acetate	78.27
limonene	36.69
1,2-dimethoxyethane	359.62
ethyl orthosilicate	48.66
tributyl phosphate	70.69
diacetone alcohol	292.04
N,N-dimethylaniline	78.1
acrylonitrile	218.51
aniline	90.05
1,3-propanediol	339.54
bromobenzene	54.18
dibromomethane	89.52
1,1,2,2-tetrachloroethane	204.12
2-methyl-cyclohexyl acetate	80.43
tetrabutyl urea	101.22
diisobutyl methanol	36.48
2-phenylethanol	99.59
styrene	25.94
dioctyl adipate	108.45
dimethyl sulfate	374.02
ethyl butyrate	81.58
methyl lactate	243.81
butyl lactate	93.18
diethyl carbonate	69.76
propanediol butyl ether	197.99
triethyl orthoformate	64.32
p-tert-butyltoluene	24.09
methyl 4-tert-butylbenzoate	142.75
morpholine	525.85
tert-butylamine	93.33
n-dodecanol	33.79
dimethoxymethane	512.03
ethylene carbonate	282.11
cyrene	223.68
2-ethoxyethyl acetate	149.65
2-ethylhexyl acetate	65.24
1,2,4-trichlorobenzene	116.14
4-methylpyridine	203.4
dibutyl ether	57.9
2,6-dimethyl-4-heptanol	36.48
DEF	330.86
dimethyl isosorbide	366.8
tetrachloroethylene	112.51
eugenol	141.22
triacetin	204.31
span 80	179.37
1,4-butanediol	104.83
1,1-dichloroethane	117.43
2-methyl-1-pentanol	73.58
methyl formate	476.43
2-methyl-1-butanol	106.28
n-decane	4.8
butyronitrile	137.47
3,7-dimethyl-1-octanol	62.59
1-chlorooctane	25.44
1-chlorotetradecane	13.12
n-nonane	4.02
undecane	4.0
tert-butylcyclohexane	7.46
cyclooctane	2.72
cyclopentanol	235.02
tetrahydropyran	228.65
tert-amyl methyl ether	84.33
2,5,8-trioxanonane	338.24
1-hexene	21.64
2-isopropoxyethanol	136.94
2,2,2-trifluoroethanol	263.54
methyl butyrate	161.36

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