Molecular formula
C16H23NO2

SMILES
C[C@H]1CCC[C@@H]([C@@H]1C)N[C@@H]2COC3=C2C=CC(=C3)O

Fragrance
Odorless	48.58%
Animal	27.89%
Phenolic	25.91%
Spicy	25.77%
Cooling	25.46%
Savory	24.3%
Smoky	21.91%
Meaty	20.44%
Burnt	19.18%
Mint	18.66%

 

Flavor
Bitter	53.8%
Fruity	27.2%
Cedarleaf	22.09%
Alkaline	21.58%
Sweet-like	21.35%
Cereal	20.47%
Odorless	20.4%
Green tea	20.07%
Indole	19.93%
Very strong	19.92%

 

Odor impact est.
Low

XLogP3-AA
3.4

pKa est.
8.34 (weak base)

Molecular weight
261.36 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
432°C

Flash point

• 165.45 ˚C est.

For the compound (3S)-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2,3-dihydro-1-benzofuran-6-ol, practical applications include use as an intermediate in pharmaceutical synthesis and as a chiral building block for lead optimization in medicinal chemistry; it is commonly evaluated for asymmetric synthesis to access enantioenriched products; it may serve as a fragrance intermediate for the fragrance industry and as a precursor in cosmetic formulations; and it has potential as a building block or scaffold for materials and polymer research in synthetic chemistry.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	999.91
methanol	993.2
isopropanol	764.71
water	2.14
ethyl acetate	1103.43
n-propanol	843.87
acetone	1139.01
n-butanol	685.04
acetonitrile	520.86
DMF	586.09
toluene	100.84
isobutanol	429.43
1,4-dioxane	1258.18
methyl acetate	646.86
THF	1178.13
2-butanone	633.77
n-pentanol	212.14
sec-butanol	288.67
n-hexane	4.06
ethylene glycol	188.53
NMP	105.58
cyclohexane	17.64
DMSO	805.58
n-butyl acetate	313.14
n-octanol	71.16
chloroform	762.96
n-propyl acetate	248.36
acetic acid	552.0
dichloromethane	548.33
cyclohexanone	439.86
propylene glycol	276.42
isopropyl acetate	549.98
DMAc	363.97
2-ethoxyethanol	664.82
isopentanol	434.7
n-heptane	5.58
ethyl formate	356.33
1,2-dichloroethane	447.36
n-hexanol	228.05
2-methoxyethanol	1621.2
isobutyl acetate	161.7
tetrachloromethane	75.12
n-pentyl acetate	136.06
transcutol	2357.68
n-heptanol	85.56
ethylbenzene	29.89
MIBK	320.99
2-propoxyethanol	745.08
tert-butanol	559.85
MTBE	492.94
2-butoxyethanol	258.47
propionic acid	346.26
o-xylene	53.52
formic acid	297.39
diethyl ether	727.29
m-xylene	89.52
p-xylene	43.11
chlorobenzene	144.79
dimethyl carbonate	215.08
n-octane	3.86
formamide	488.61
cyclopentanone	491.92
2-pentanone	662.51
anisole	121.61
cyclopentyl methyl ether	368.02
gamma-butyrolactone	491.39
1-methoxy-2-propanol	1109.46
pyridine	361.5
3-pentanone	339.33
furfural	361.6
n-dodecane	4.31
diethylene glycol	739.59
diisopropyl ether	135.5
tert-amyl alcohol	211.38
acetylacetone	656.07
n-hexadecane	5.0
acetophenone	115.87
methyl propionate	586.77
isopentyl acetate	266.4
trichloroethylene	665.48
n-nonanol	69.7
cyclohexanol	245.64
benzyl alcohol	140.3
2-ethylhexanol	83.88
isooctanol	71.18
dipropyl ether	118.52
1,2-dichlorobenzene	116.32
ethyl lactate	134.12
propylene carbonate	280.73
n-methylformamide	536.35
2-pentanol	325.39
n-pentane	9.1
1-propoxy-2-propanol	421.18
1-methoxy-2-propyl acetate	452.78
2-(2-methoxypropoxy) propanol	243.29
mesitylene	51.35
ε-caprolactone	355.66
p-cymene	28.66
epichlorohydrin	767.54
1,1,1-trichloroethane	295.88
2-aminoethanol	420.0
morpholine-4-carbaldehyde	420.74
sulfolane	314.6
2,2,4-trimethylpentane	5.81
2-methyltetrahydrofuran	530.28
n-hexyl acetate	163.87
isooctane	7.52
2-(2-butoxyethoxy)ethanol	468.63
sec-butyl acetate	170.94
tert-butyl acetate	398.66
decalin	5.95
glycerin	386.55
diglyme	860.58
acrylic acid	233.37
isopropyl myristate	68.68
n-butyric acid	702.77
acetyl acetate	395.32
di(2-ethylhexyl) phthalate	61.51
ethyl propionate	192.5
nitromethane	981.04
1,2-diethoxyethane	657.89
benzonitrile	145.26
trioctyl phosphate	49.46
1-bromopropane	175.82
gamma-valerolactone	722.79
n-decanol	55.01
triethyl phosphate	66.99
4-methyl-2-pentanol	169.0
propionitrile	345.28
vinylene carbonate	251.97
1,1,2-trichlorotrifluoroethane	434.74
DMS	190.85
cumene	23.78
2-octanol	49.86
2-hexanone	176.51
octyl acetate	84.65
limonene	38.39
1,2-dimethoxyethane	731.98
ethyl orthosilicate	73.16
tributyl phosphate	67.65
diacetone alcohol	391.22
N,N-dimethylaniline	55.48
acrylonitrile	362.04
aniline	225.31
1,3-propanediol	891.47
bromobenzene	124.14
dibromomethane	291.36
1,1,2,2-tetrachloroethane	552.31
2-methyl-cyclohexyl acetate	99.61
tetrabutyl urea	67.24
diisobutyl methanol	60.96
2-phenylethanol	155.14
styrene	37.72
dioctyl adipate	85.0
dimethyl sulfate	199.62
ethyl butyrate	158.5
methyl lactate	250.53
butyl lactate	127.66
diethyl carbonate	101.18
propanediol butyl ether	218.5
triethyl orthoformate	123.66
p-tert-butyltoluene	30.51
methyl 4-tert-butylbenzoate	112.35
morpholine	1325.3
tert-butylamine	217.91
n-dodecanol	42.67
dimethoxymethane	1039.22
ethylene carbonate	283.24
cyrene	129.67
2-ethoxyethyl acetate	330.93
2-ethylhexyl acetate	169.45
1,2,4-trichlorobenzene	128.56
4-methylpyridine	264.04
dibutyl ether	111.92
2,6-dimethyl-4-heptanol	60.96
DEF	351.98
dimethyl isosorbide	292.27
tetrachloroethylene	340.65
eugenol	120.1
triacetin	197.56
span 80	159.02
1,4-butanediol	198.27
1,1-dichloroethane	459.88
2-methyl-1-pentanol	147.44
methyl formate	373.21
2-methyl-1-butanol	281.43
n-decane	6.79
butyronitrile	398.63
3,7-dimethyl-1-octanol	87.52
1-chlorooctane	33.49
1-chlorotetradecane	14.38
n-nonane	5.66
undecane	5.29
tert-butylcyclohexane	5.52
cyclooctane	6.83
cyclopentanol	246.84
tetrahydropyran	797.97
tert-amyl methyl ether	178.92
2,5,8-trioxanonane	499.8
1-hexene	23.17
2-isopropoxyethanol	363.74
2,2,2-trifluoroethanol	220.51
methyl butyrate	233.26

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