Molecular formula
C13H17NO4

SMILES
CCOC1=C(C=C(C=C1[N+](=O)[O-])C=O)C(C)(C)C

Fragrance
Floral	60.52%
Sweet	60.45%
Powdery	38.99%
Musk	38.85%
Woody	38.33%
Dry	38.09%
Herbal	37.53%
Fruity	35.49%
Spicy	28.2%
Balsamic	28.04%

 

Flavor
Bitter	62.54%
Odorless	23.16%
Herbal	22.82%
Woody	22.21%
Broom	20.59%
Heather	20.41%
Parsley	20.25%
Genet	20.13%
Bland	19.97%
Ethyl benzoate	19.68%

 

Odor impact est.
Medium

XLogP3-AA
3.2

pKa est.
7.76 (neutral)

Molecular weight
251.28 g/mol

Flash point

• 143.57 ˚C est.

3-tert-butyl-4-ethoxy-5-nitrobenzaldehyde is primarily used as a synthetic intermediate in organic chemistry. It serves as a building block for the preparation of pharmaceutical and agrochemical candidates, and for the synthesis of dyes and pigments derived from nitrobenzaldehyde precursors. In polymer science and coatings, it can function as a functionalized aromatic unit for the synthesis of specialty monomers, crosslinkers, or resin additives used in inks and coatings. It may also be explored as a fragrance/aroma chemistry intermediate, contributing to the development of more complex aroma compounds, subject to formulation constraints and regulatory requirements.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	85.51
methanol	102.35
isopropanol	68.46
water	0.5
ethyl acetate	302.38
n-propanol	81.02
acetone	502.22
n-butanol	73.15
acetonitrile	321.05
DMF	937.97
toluene	212.55
isobutanol	64.43
1,4-dioxane	368.59
methyl acetate	430.54
THF	887.03
2-butanone	412.56
n-pentanol	52.98
sec-butanol	70.91
n-hexane	6.3
ethylene glycol	39.76
NMP	1269.72
cyclohexane	19.52
DMSO	462.05
n-butyl acetate	184.36
n-octanol	41.33
chloroform	810.73
n-propyl acetate	172.85
acetic acid	165.28
dichloromethane	1021.0
cyclohexanone	682.92
propylene glycol	51.53
isopropyl acetate	167.29
DMAc	779.7
2-ethoxyethanol	94.8
isopentanol	65.11
n-heptane	7.8
ethyl formate	293.5
1,2-dichloroethane	620.39
n-hexanol	75.92
2-methoxyethanol	199.19
isobutyl acetate	107.21
tetrachloromethane	72.27
n-pentyl acetate	106.79
transcutol	124.2
n-heptanol	39.97
ethylbenzene	103.17
MIBK	160.85
2-propoxyethanol	146.45
tert-butanol	90.51
MTBE	93.24
2-butoxyethanol	76.58
propionic acid	173.36
o-xylene	141.06
formic acid	74.76
diethyl ether	90.05
m-xylene	145.21
p-xylene	146.23
chlorobenzene	385.75
dimethyl carbonate	236.78
n-octane	4.82
formamide	158.85
cyclopentanone	1121.87
2-pentanone	278.62
anisole	207.92
cyclopentyl methyl ether	270.11
gamma-butyrolactone	1233.33
1-methoxy-2-propanol	154.07
pyridine	553.65
3-pentanone	257.13
furfural	886.43
n-dodecane	4.99
diethylene glycol	120.06
diisopropyl ether	30.65
tert-amyl alcohol	84.01
acetylacetone	457.46
n-hexadecane	5.97
acetophenone	291.76
methyl propionate	352.07
isopentyl acetate	156.0
trichloroethylene	1361.88
n-nonanol	39.54
cyclohexanol	125.13
benzyl alcohol	160.06
2-ethylhexanol	60.71
isooctanol	36.06
dipropyl ether	59.93
1,2-dichlorobenzene	360.83
ethyl lactate	108.16
propylene carbonate	650.15
n-methylformamide	371.87
2-pentanol	49.04
n-pentane	6.11
1-propoxy-2-propanol	100.66
1-methoxy-2-propyl acetate	202.16
2-(2-methoxypropoxy) propanol	104.85
mesitylene	79.1
ε-caprolactone	528.99
p-cymene	73.93
epichlorohydrin	1097.58
1,1,1-trichloroethane	497.58
2-aminoethanol	56.43
morpholine-4-carbaldehyde	664.67
sulfolane	1218.78
2,2,4-trimethylpentane	6.67
2-methyltetrahydrofuran	468.08
n-hexyl acetate	139.87
isooctane	4.53
2-(2-butoxyethoxy)ethanol	95.08
sec-butyl acetate	109.66
tert-butyl acetate	178.22
decalin	16.95
glycerin	76.45
diglyme	194.62
acrylic acid	197.35
isopropyl myristate	60.19
n-butyric acid	192.01
acetyl acetate	241.78
di(2-ethylhexyl) phthalate	84.47
ethyl propionate	177.47
nitromethane	669.07
1,2-diethoxyethane	83.58
benzonitrile	308.22
trioctyl phosphate	55.93
1-bromopropane	199.06
gamma-valerolactone	973.27
n-decanol	33.43
triethyl phosphate	95.22
4-methyl-2-pentanol	35.41
propionitrile	208.85
vinylene carbonate	560.45
1,1,2-trichlorotrifluoroethane	408.73
DMS	220.85
cumene	68.19
2-octanol	31.29
2-hexanone	164.49
octyl acetate	82.8
limonene	92.53
1,2-dimethoxyethane	236.33
ethyl orthosilicate	73.39
tributyl phosphate	64.59
diacetone alcohol	202.99
N,N-dimethylaniline	138.36
acrylonitrile	367.9
aniline	208.75
1,3-propanediol	82.82
bromobenzene	425.59
dibromomethane	544.11
1,1,2,2-tetrachloroethane	787.97
2-methyl-cyclohexyl acetate	153.71
tetrabutyl urea	94.58
diisobutyl methanol	37.89
2-phenylethanol	168.61
styrene	131.32
dioctyl adipate	109.46
dimethyl sulfate	447.16
ethyl butyrate	156.04
methyl lactate	176.31
butyl lactate	87.13
diethyl carbonate	127.26
propanediol butyl ether	67.94
triethyl orthoformate	89.78
p-tert-butyltoluene	68.78
methyl 4-tert-butylbenzoate	188.89
morpholine	366.77
tert-butylamine	48.12
n-dodecanol	27.39
dimethoxymethane	336.75
ethylene carbonate	418.1
cyrene	231.0
2-ethoxyethyl acetate	154.89
2-ethylhexyl acetate	128.45
1,2,4-trichlorobenzene	432.54
4-methylpyridine	526.17
dibutyl ether	44.78
2,6-dimethyl-4-heptanol	37.89
DEF	347.27
dimethyl isosorbide	283.96
tetrachloroethylene	417.24
eugenol	158.44
triacetin	171.15
span 80	96.73
1,4-butanediol	38.94
1,1-dichloroethane	484.26
2-methyl-1-pentanol	55.24
methyl formate	425.86
2-methyl-1-butanol	64.84
n-decane	7.17
butyronitrile	184.82
3,7-dimethyl-1-octanol	48.18
1-chlorooctane	43.68
1-chlorotetradecane	20.65
n-nonane	6.27
undecane	5.94
tert-butylcyclohexane	13.13
cyclooctane	6.34
cyclopentanol	200.27
tetrahydropyran	309.94
tert-amyl methyl ether	86.64
2,5,8-trioxanonane	152.39
1-hexene	32.76
2-isopropoxyethanol	72.38
2,2,2-trifluoroethanol	112.12
methyl butyrate	259.97

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