Molecular formula
C16H17NO5

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

Fragrance
Sweet	87.95%
Vanilla	84.83%
Creamy	59.13%
Spicy	57.08%
Phenolic	52.91%
Powdery	51.73%
Balsamic	49.37%
Floral	48.07%
Woody	44.02%
Caramellic	40.08%

 

Flavor
Sweet	89.37%
Vanilla	69.83%
Woody	57.96%
Creamy	53.92%
Powdery	46.87%
Almond	46.0%
Caramel	41.3%
Hawthorn	40.73%
Bitter	39.54%
Spicy	37.96%

 

Odor impact est.
Medium

pKa est.
7.67 (neutral)

Molecular weight
303.31 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
289°C

Flash point

• 122.01 ˚C est.

• SCHEMBL4955960

4-Hydroxy-3-methoxybenzaldehyde;methyl 2-aminobenzoate have practical uses across several industries. Vanillin (4-Hydroxy-3-methoxybenzaldehyde) is widely used as a fragrance ingredient in perfumery and cosmetics, as a flavoring agent for foods and beverages, and as an aroma component in household cleaning products. Methyl 2-aminobenzoate is used as a fragrance ingredient with a grape-like note and can serve as a chemical intermediate in the synthesis of other aroma compounds; it is also employed as a bird repellent in agricultural applications to protect crops. Uses are typically subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	233.53
methanol	311.79
isopropanol	155.52
water	8.14
ethyl acetate	245.93
n-propanol	204.0
acetone	496.72
n-butanol	93.21
acetonitrile	327.32
DMF	527.61
toluene	18.14
isobutanol	88.22
1,4-dioxane	373.71
methyl acetate	368.39
THF	697.99
2-butanone	282.17
n-pentanol	71.67
sec-butanol	114.26
n-hexane	2.32
ethylene glycol	162.59
NMP	340.6
cyclohexane	3.39
DMSO	1104.65
n-butyl acetate	95.56
n-octanol	37.69
chloroform	137.14
n-propyl acetate	163.84
acetic acid	339.61
dichloromethane	285.3
cyclohexanone	209.95
propylene glycol	98.5
isopropyl acetate	107.82
DMAc	327.84
2-ethoxyethanol	289.59
isopentanol	78.06
n-heptane	5.51
ethyl formate	179.1
1,2-dichloroethane	230.11
n-hexanol	62.13
2-methoxyethanol	427.64
isobutyl acetate	78.42
tetrachloromethane	21.16
n-pentyl acetate	57.66
transcutol	399.55
n-heptanol	36.71
ethylbenzene	21.07
MIBK	101.63
2-propoxyethanol	166.49
tert-butanol	236.1
MTBE	140.75
2-butoxyethanol	97.17
propionic acid	215.26
o-xylene	25.39
formic acid	291.96
diethyl ether	125.96
m-xylene	24.28
p-xylene	27.59
chlorobenzene	47.17
dimethyl carbonate	130.51
n-octane	3.17
formamide	715.87
cyclopentanone	462.5
2-pentanone	168.9
anisole	105.2
cyclopentyl methyl ether	148.34
gamma-butyrolactone	637.11
1-methoxy-2-propanol	228.28
pyridine	148.43
3-pentanone	117.24
furfural	346.89
n-dodecane	3.37
diethylene glycol	197.13
diisopropyl ether	31.48
tert-amyl alcohol	154.49
acetylacetone	245.99
n-hexadecane	3.77
acetophenone	107.17
methyl propionate	213.91
isopentyl acetate	79.14
trichloroethylene	350.28
n-nonanol	34.6
cyclohexanol	67.38
benzyl alcohol	78.69
2-ethylhexanol	39.55
isooctanol	31.24
dipropyl ether	53.53
1,2-dichlorobenzene	55.88
ethyl lactate	85.8
propylene carbonate	216.11
n-methylformamide	433.56
2-pentanol	60.51
n-pentane	2.6
1-propoxy-2-propanol	101.98
1-methoxy-2-propyl acetate	115.5
2-(2-methoxypropoxy) propanol	102.3
mesitylene	19.69
ε-caprolactone	200.53
p-cymene	20.99
epichlorohydrin	635.77
1,1,1-trichloroethane	120.94
2-aminoethanol	188.02
morpholine-4-carbaldehyde	358.15
sulfolane	628.38
2,2,4-trimethylpentane	3.87
2-methyltetrahydrofuran	311.19
n-hexyl acetate	74.75
isooctane	3.32
2-(2-butoxyethoxy)ethanol	128.95
sec-butyl acetate	86.38
tert-butyl acetate	129.58
decalin	4.5
glycerin	169.02
diglyme	284.48
acrylic acid	209.29
isopropyl myristate	34.58
n-butyric acid	164.76
acetyl acetate	136.25
di(2-ethylhexyl) phthalate	32.23
ethyl propionate	119.23
nitromethane	1004.54
1,2-diethoxyethane	112.37
benzonitrile	89.13
trioctyl phosphate	27.59
1-bromopropane	63.76
gamma-valerolactone	438.84
n-decanol	28.15
triethyl phosphate	51.22
4-methyl-2-pentanol	39.48
propionitrile	177.06
vinylene carbonate	179.12
1,1,2-trichlorotrifluoroethane	272.42
DMS	102.59
cumene	19.61
2-octanol	26.56
2-hexanone	124.63
octyl acetate	43.37
limonene	29.89
1,2-dimethoxyethane	348.49
ethyl orthosilicate	44.17
tributyl phosphate	33.29
diacetone alcohol	173.35
N,N-dimethylaniline	65.47
acrylonitrile	262.17
aniline	60.28
1,3-propanediol	213.18
bromobenzene	38.4
dibromomethane	125.46
1,1,2,2-tetrachloroethane	196.66
2-methyl-cyclohexyl acetate	65.1
tetrabutyl urea	44.96
diisobutyl methanol	29.67
2-phenylethanol	66.84
styrene	26.72
dioctyl adipate	56.47
dimethyl sulfate	236.75
ethyl butyrate	86.87
methyl lactate	111.66
butyl lactate	50.14
diethyl carbonate	66.34
propanediol butyl ether	86.08
triethyl orthoformate	58.08
p-tert-butyltoluene	20.22
methyl 4-tert-butylbenzoate	84.67
morpholine	394.93
tert-butylamine	78.55
n-dodecanol	22.21
dimethoxymethane	330.13
ethylene carbonate	143.97
cyrene	124.36
2-ethoxyethyl acetate	104.84
2-ethylhexyl acetate	57.25
1,2,4-trichlorobenzene	74.03
4-methylpyridine	110.5
dibutyl ether	43.01
2,6-dimethyl-4-heptanol	29.67
DEF	179.44
dimethyl isosorbide	180.56
tetrachloroethylene	129.32
eugenol	81.28
triacetin	106.28
span 80	66.55
1,4-butanediol	91.71
1,1-dichloroethane	145.08
2-methyl-1-pentanol	58.87
methyl formate	398.27
2-methyl-1-butanol	69.52
n-decane	5.11
butyronitrile	113.78
3,7-dimethyl-1-octanol	37.7
1-chlorooctane	22.97
1-chlorotetradecane	10.51
n-nonane	4.61
undecane	4.1
tert-butylcyclohexane	5.08
cyclooctane	1.95
cyclopentanol	131.49
tetrahydropyran	206.42
tert-amyl methyl ether	94.22
2,5,8-trioxanonane	182.05
1-hexene	13.91
2-isopropoxyethanol	158.91
2,2,2-trifluoroethanol	191.27
methyl butyrate	162.45

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