Molecular formula
C13H16O3

SMILES
CCOC(=O)[C@@H](CC1=CC=CC=C1)C(=O)C

Fragrance
Fruity	93.86%
Sweet	82.39%
Floral	78.51%
Balsamic	65.51%
Spicy	55.87%
Berry	52.51%
Tropical	47.3%
Honey	43.43%
Green	40.14%
Plum	39.74%

 

Flavor
Fruity	68.39%
Sweet	43.89%
Floral	43.3%
Grape	34.65%
Mild	30.81%
Berry	28.88%
Wine	27.67%
Bitter	27.42%
Strawberry	27.23%
Honey	26.08%

 

Odor impact est.
Medium

XLogP3-AA
2.5

pKa est.
7.54 (neutral)

Molecular weight
220.26 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
291°C

Flash point

• 137.03 ˚C est.

ethyl (2S)-2-benzyl-3-oxobutanoate is a chiral beta-keto ester commonly used as an intermediate and building block in chemical synthesis; in pharmaceutical and fine chemical sectors, it serves as a versatile starting material for enantioselective and sequence-controlled syntheses of valuable compounds; due to its enolate reactivity, it supports stereocontrolled alkylation and condensation reactions to access more complex motifs; it can be converted to heterocycles such as gamma-lactones via cyclization, making it useful for medicinal chemistry and natural product synthesis; in perfumery and flavor chemistry, the benzyl-bearing structure can be pursued as an aroma intermediate or precursor for fragrance molecules; it may also be evaluated for applications in agrochemicals and specialty chemicals as a chiral building block; additionally, it can serve as a precursor or starting material for the preparation of functionalized monomers for polymer chemistry or coatings after further derivatization.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	477.82
methanol	806.53
isopropanol	354.04
water	1.62
ethyl acetate	308.31
n-propanol	324.21
acetone	652.72
n-butanol	280.66
acetonitrile	480.75
DMF	1239.15
toluene	136.02
isobutanol	235.25
1,4-dioxane	808.59
methyl acetate	347.99
THF	727.95
2-butanone	361.17
n-pentanol	188.21
sec-butanol	246.09
n-hexane	6.33
ethylene glycol	155.17
NMP	803.26
cyclohexane	16.7
DMSO	1157.77
n-butyl acetate	172.83
n-octanol	63.0
chloroform	1322.55
n-propyl acetate	162.7
acetic acid	513.12
dichloromethane	1205.87
cyclohexanone	563.75
propylene glycol	209.41
isopropyl acetate	166.99
DMAc	995.35
2-ethoxyethanol	305.99
isopentanol	235.27
n-heptane	3.13
ethyl formate	235.45
1,2-dichloroethane	721.86
n-hexanol	144.7
2-methoxyethanol	594.16
isobutyl acetate	115.61
tetrachloromethane	62.55
n-pentyl acetate	83.69
transcutol	817.2
n-heptanol	56.22
ethylbenzene	90.61
MIBK	162.74
2-propoxyethanol	277.24
tert-butanol	384.89
MTBE	187.19
2-butoxyethanol	137.59
propionic acid	319.08
o-xylene	93.37
formic acid	213.96
diethyl ether	190.21
m-xylene	92.67
p-xylene	113.27
chlorobenzene	273.46
dimethyl carbonate	168.0
n-octane	2.38
formamide	353.54
cyclopentanone	661.04
2-pentanone	258.03
anisole	248.21
cyclopentyl methyl ether	244.7
gamma-butyrolactone	748.36
1-methoxy-2-propanol	379.57
pyridine	495.46
3-pentanone	194.31
furfural	588.2
n-dodecane	3.75
diethylene glycol	305.41
diisopropyl ether	41.73
tert-amyl alcohol	251.0
acetylacetone	356.05
n-hexadecane	4.38
acetophenone	229.7
methyl propionate	261.1
isopentyl acetate	153.24
trichloroethylene	1274.67
n-nonanol	55.29
cyclohexanol	251.67
benzyl alcohol	219.42
2-ethylhexanol	78.39
isooctanol	48.64
dipropyl ether	67.76
1,2-dichlorobenzene	247.69
ethyl lactate	110.64
propylene carbonate	385.01
n-methylformamide	446.63
2-pentanol	137.64
n-pentane	3.64
1-propoxy-2-propanol	165.05
1-methoxy-2-propyl acetate	191.65
2-(2-methoxypropoxy) propanol	176.79
mesitylene	53.3
ε-caprolactone	400.97
p-cymene	43.55
epichlorohydrin	849.22
1,1,1-trichloroethane	420.89
2-aminoethanol	261.28
morpholine-4-carbaldehyde	655.89
sulfolane	787.08
2,2,4-trimethylpentane	6.61
2-methyltetrahydrofuran	418.29
n-hexyl acetate	142.9
isooctane	4.71
2-(2-butoxyethoxy)ethanol	225.78
sec-butyl acetate	111.73
tert-butyl acetate	173.63
decalin	15.73
glycerin	282.22
diglyme	428.57
acrylic acid	313.18
isopropyl myristate	55.6
n-butyric acid	359.37
acetyl acetate	233.18
di(2-ethylhexyl) phthalate	77.79
ethyl propionate	148.86
nitromethane	821.94
1,2-diethoxyethane	178.96
benzonitrile	245.8
trioctyl phosphate	49.04
1-bromopropane	245.85
gamma-valerolactone	728.71
n-decanol	43.15
triethyl phosphate	78.33
4-methyl-2-pentanol	77.66
propionitrile	300.6
vinylene carbonate	373.36
1,1,2-trichlorotrifluoroethane	528.34
DMS	184.17
cumene	59.69
2-octanol	37.28
2-hexanone	180.77
octyl acetate	73.1
limonene	59.41
1,2-dimethoxyethane	506.75
ethyl orthosilicate	69.59
tributyl phosphate	66.18
diacetone alcohol	248.22
N,N-dimethylaniline	148.87
acrylonitrile	395.41
aniline	239.52
1,3-propanediol	329.41
bromobenzene	278.36
dibromomethane	671.77
1,1,2,2-tetrachloroethane	1039.86
2-methyl-cyclohexyl acetate	116.47
tetrabutyl urea	91.51
diisobutyl methanol	45.59
2-phenylethanol	163.04
styrene	124.14
dioctyl adipate	99.13
dimethyl sulfate	292.33
ethyl butyrate	123.59
methyl lactate	176.8
butyl lactate	96.86
diethyl carbonate	106.16
propanediol butyl ether	153.75
triethyl orthoformate	87.24
p-tert-butyltoluene	40.88
methyl 4-tert-butylbenzoate	156.69
morpholine	812.18
tert-butylamine	163.61
n-dodecanol	33.9
dimethoxymethane	439.51
ethylene carbonate	312.22
cyrene	209.57
2-ethoxyethyl acetate	149.96
2-ethylhexyl acetate	113.41
1,2,4-trichlorobenzene	299.41
4-methylpyridine	454.95
dibutyl ether	71.46
2,6-dimethyl-4-heptanol	45.59
DEF	341.23
dimethyl isosorbide	283.07
tetrachloroethylene	552.02
eugenol	163.84
triacetin	170.5
span 80	134.8
1,4-butanediol	139.99
1,1-dichloroethane	569.1
2-methyl-1-pentanol	171.14
methyl formate	366.41
2-methyl-1-butanol	214.13
n-decane	5.38
butyronitrile	277.48
3,7-dimethyl-1-octanol	66.28
1-chlorooctane	39.23
1-chlorotetradecane	17.14
n-nonane	4.62
undecane	4.36
tert-butylcyclohexane	13.56
cyclooctane	3.65
cyclopentanol	270.91
tetrahydropyran	480.16
tert-amyl methyl ether	129.63
2,5,8-trioxanonane	308.68
1-hexene	54.32
2-isopropoxyethanol	196.7
2,2,2-trifluoroethanol	181.96
methyl butyrate	223.11

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