Molecular formula
C16H17NO4

SMILES
COC1=CC=C(C=C1)C=O.COC(=O)C1=CC=CC=C1N

Fragrance
Sweet	94.82%
Floral	75.59%
Anisic	72.18%
Cherry	68.29%
Vanilla	66.73%
Almond	63.18%
Spicy	62.24%
Powdery	58.11%
Hawthorn	56.11%
Herbal	55.35%

 

Flavor
Sweet	90.08%
Vanilla	71.08%
Bitter	68.82%
Almond	67.73%
Cherry	66.85%
Hawthorn	61.7%
Floral	58.1%
Powdery	53.79%
Cinnamon	49.95%
Balsam	49.2%

 

Odor impact est.
High

pKa est.
6.13 (neutral)

Molecular weight
287.31 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Slow

Boiling point est.
245°C

Flash point

• 101.78 ˚C est.

• SCHEMBL1697747

4-Methoxybenzaldehyde; methyl 2-aminobenzoate are two compounds commonly used as fragrance ingredients and odorants in real-world applications. 4-Methoxybenzaldehyde (anisaldehyde) is primarily used as an odorant in perfumes and cosmetics, and also serves as an intermediate in the synthesis of other fragrance compounds and certain pharmaceutical or dye derivatives. Methyl 2-aminobenzoate (methyl anthranilate) provides grape-like notes in flavors for foods, beverages, and personal care products, and is also used as a starting material for the synthesis of organic compounds in industry. Together, these compounds can function as intermediates for organic synthesis and as odorants in cleaning and other industrial formulations, subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	98.53
methanol	125.56
isopropanol	55.13
water	1.07
ethyl acetate	219.36
n-propanol	73.03
acetone	234.37
n-butanol	60.96
acetonitrile	336.34
DMF	326.61
toluene	77.54
isobutanol	43.77
1,4-dioxane	396.97
methyl acetate	292.42
THF	369.42
2-butanone	218.35
n-pentanol	57.85
sec-butanol	60.22
n-hexane	7.62
ethylene glycol	44.22
NMP	344.6
cyclohexane	17.14
DMSO	661.0
n-butyl acetate	142.46
n-octanol	21.23
chloroform	399.45
n-propyl acetate	151.96
acetic acid	286.54
dichloromethane	559.08
cyclohexanone	215.58
propylene glycol	38.47
isopropyl acetate	94.85
DMAc	339.43
2-ethoxyethanol	185.86
isopentanol	56.69
n-heptane	6.46
ethyl formate	151.38
1,2-dichloroethane	380.23
n-hexanol	47.79
2-methoxyethanol	221.57
isobutyl acetate	67.38
tetrachloromethane	71.42
n-pentyl acetate	54.29
transcutol	961.5
n-heptanol	20.91
ethylbenzene	47.02
MIBK	75.7
2-propoxyethanol	123.82
tert-butanol	99.98
MTBE	108.36
2-butoxyethanol	72.11
propionic acid	148.17
o-xylene	59.62
formic acid	230.06
diethyl ether	150.71
m-xylene	45.18
p-xylene	58.95
chlorobenzene	157.64
dimethyl carbonate	97.21
n-octane	1.76
formamide	479.46
cyclopentanone	285.78
2-pentanone	130.86
anisole	201.43
cyclopentyl methyl ether	142.11
gamma-butyrolactone	389.87
1-methoxy-2-propanol	124.32
pyridine	395.21
3-pentanone	128.84
furfural	494.09
n-dodecane	1.47
diethylene glycol	124.4
diisopropyl ether	34.1
tert-amyl alcohol	88.75
acetylacetone	208.45
n-hexadecane	1.77
acetophenone	177.6
methyl propionate	167.61
isopentyl acetate	110.02
trichloroethylene	680.23
n-nonanol	21.09
cyclohexanol	64.07
benzyl alcohol	120.51
2-ethylhexanol	38.07
isooctanol	19.06
dipropyl ether	66.07
1,2-dichlorobenzene	156.1
ethyl lactate	66.11
propylene carbonate	199.74
n-methylformamide	267.4
2-pentanol	39.68
n-pentane	6.19
1-propoxy-2-propanol	90.03
1-methoxy-2-propyl acetate	154.35
2-(2-methoxypropoxy) propanol	144.55
mesitylene	30.9
ε-caprolactone	213.65
p-cymene	32.11
epichlorohydrin	544.24
1,1,1-trichloroethane	254.68
2-aminoethanol	71.93
morpholine-4-carbaldehyde	413.24
sulfolane	460.93
2,2,4-trimethylpentane	5.46
2-methyltetrahydrofuran	263.9
n-hexyl acetate	73.2
isooctane	3.56
2-(2-butoxyethoxy)ethanol	162.92
sec-butyl acetate	88.98
tert-butyl acetate	119.94
decalin	10.05
glycerin	80.91
diglyme	422.82
acrylic acid	173.69
isopropyl myristate	31.05
n-butyric acid	137.92
acetyl acetate	165.7
di(2-ethylhexyl) phthalate	38.66
ethyl propionate	120.43
nitromethane	734.28
1,2-diethoxyethane	216.39
benzonitrile	175.34
trioctyl phosphate	22.21
1-bromopropane	124.1
gamma-valerolactone	361.27
n-decanol	15.58
triethyl phosphate	68.21
4-methyl-2-pentanol	26.49
propionitrile	158.62
vinylene carbonate	194.69
1,1,2-trichlorotrifluoroethane	362.32
DMS	135.11
cumene	31.8
2-octanol	12.83
2-hexanone	130.32
octyl acetate	37.9
limonene	42.97
1,2-dimethoxyethane	333.34
ethyl orthosilicate	60.17
tributyl phosphate	37.94
diacetone alcohol	124.07
N,N-dimethylaniline	109.87
acrylonitrile	255.06
aniline	148.07
1,3-propanediol	89.85
bromobenzene	155.26
dibromomethane	298.69
1,1,2,2-tetrachloroethane	433.06
2-methyl-cyclohexyl acetate	86.84
tetrabutyl urea	47.26
diisobutyl methanol	25.27
2-phenylethanol	85.66
styrene	78.46
dioctyl adipate	67.64
dimethyl sulfate	193.57
ethyl butyrate	115.73
methyl lactate	77.48
butyl lactate	51.65
diethyl carbonate	100.11
propanediol butyl ether	71.15
triethyl orthoformate	88.15
p-tert-butyltoluene	27.96
methyl 4-tert-butylbenzoate	91.92
morpholine	386.08
tert-butylamine	57.58
n-dodecanol	12.07
dimethoxymethane	184.35
ethylene carbonate	146.26
cyrene	131.9
2-ethoxyethyl acetate	129.65
2-ethylhexyl acetate	90.57
1,2,4-trichlorobenzene	199.01
4-methylpyridine	260.2
dibutyl ether	45.56
2,6-dimethyl-4-heptanol	25.27
DEF	189.89
dimethyl isosorbide	241.89
tetrachloroethylene	288.23
eugenol	97.66
triacetin	141.92
span 80	81.54
1,4-butanediol	42.65
1,1-dichloroethane	234.26
2-methyl-1-pentanol	57.36
methyl formate	198.22
2-methyl-1-butanol	51.19
n-decane	2.61
butyronitrile	123.65
3,7-dimethyl-1-octanol	32.33
1-chlorooctane	16.17
1-chlorotetradecane	6.71
n-nonane	2.43
undecane	1.87
tert-butylcyclohexane	8.2
cyclooctane	5.48
cyclopentanol	74.33
tetrahydropyran	228.13
tert-amyl methyl ether	87.69
2,5,8-trioxanonane	288.07
1-hexene	31.01
2-isopropoxyethanol	116.63
2,2,2-trifluoroethanol	128.58
methyl butyrate	156.07

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