Molecular formula
C34H38N4O4S2

SMILES
CC1=C(C2=CC3=C(C(=C(N3)/C=C\4/C(=C(C)S)C(=C(N4)C=C5C(=C(C)S)C(=C(N5)C=C1N2)C)C)C)CCC(=O)O)CCC(=O)O

Fragrance
Meaty	47.47%
Roasted	45.15%
Fruity	38.38%
Odorless	36.0%
Cooked	33.62%
Savory	33.03%
Burnt	30.01%
Sulfurous	22.76%
Fatty	22.25%
Grape	22.21%

 

Flavor
Bitter	71.09%
Odorless	45.76%
Mild	24.22%
Bland	23.86%
Roasted	22.23%
Taco	21.31%
Very mild	21.07%
Bread crust	20.86%
Nitrile	20.55%
Sweet-like	20.34%

 

Odor impact est.
Low

XLogP3-AA
3.5

pKa est.
5.63 (weak acid)

Molecular weight
630.8 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
3069°C

Flash point

• 316.36 ˚C est.

3-[(14Z)-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(1-sulfanylethylidene)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is used as a dye/colorant in coatings and inks, providing distinctive porphyrin coloration and surface attachment; it is evaluated as a functional additive in polymers and plastics to impart color and potential fluorescence; it acts as a photoactive component in dye-sensitized solar cells and related organic electronic applications due to its conjugated macrocycle and carboxylate anchoring group; it is explored as an intermediate for dyes and advanced materials, including as a ligand or catalyst platform in photoredox processes; and it may be considered for cosmetic or personal-care colorant applications subject to regulatory and formulation constraints.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	1.18
methanol	3.0
isopropanol	0.57
water	0.01
ethyl acetate	0.96
n-propanol	1.14
acetone	1.39
n-butanol	0.7
acetonitrile	0.36
DMF	30.25
toluene	0.1
isobutanol	0.57
1,4-dioxane	3.12
methyl acetate	1.92
THF	6.47
2-butanone	2.44
n-pentanol	0.66
sec-butanol	0.63
n-hexane	0.02
ethylene glycol	0.81
NMP	29.69
cyclohexane	0.01
DMSO	8.24
n-butyl acetate	0.8
n-octanol	0.24
chloroform	3.59
n-propyl acetate	1.02
acetic acid	3.99
dichloromethane	2.54
cyclohexanone	2.03
propylene glycol	1.87
isopropyl acetate	0.55
DMAc	34.34
2-ethoxyethanol	5.61
isopentanol	0.4
n-heptane	0.01
ethyl formate	1.33
1,2-dichloroethane	0.87
n-hexanol	0.31
2-methoxyethanol	10.47
isobutyl acetate	0.58
tetrachloromethane	0.22
n-pentyl acetate	0.92
transcutol	7.39
n-heptanol	0.35
ethylbenzene	0.07
MIBK	0.47
2-propoxyethanol	6.43
tert-butanol	0.36
MTBE	0.4
2-butoxyethanol	3.99
propionic acid	2.19
o-xylene	0.06
formic acid	4.21
diethyl ether	0.49
m-xylene	0.06
p-xylene	0.11
chlorobenzene	0.21
dimethyl carbonate	2.8
n-octane	0.01
formamide	4.92
cyclopentanone	5.08
2-pentanone	1.16
anisole	0.52
cyclopentyl methyl ether	0.76
gamma-butyrolactone	9.1
1-methoxy-2-propanol	7.13
pyridine	2.37
3-pentanone	1.03
furfural	8.24
n-dodecane	0.0
diethylene glycol	4.82
diisopropyl ether	0.07
tert-amyl alcohol	0.48
acetylacetone	1.71
n-hexadecane	0.01
acetophenone	0.9
methyl propionate	2.26
isopentyl acetate	0.6
trichloroethylene	4.0
n-nonanol	0.27
cyclohexanol	0.28
benzyl alcohol	0.74
2-ethylhexanol	0.15
isooctanol	0.25
dipropyl ether	0.4
1,2-dichlorobenzene	0.26
ethyl lactate	1.58
propylene carbonate	2.75
n-methylformamide	8.05
2-pentanol	0.32
n-pentane	0.01
1-propoxy-2-propanol	3.52
1-methoxy-2-propyl acetate	2.16
2-(2-methoxypropoxy) propanol	3.17
mesitylene	0.03
ε-caprolactone	2.96
p-cymene	0.04
epichlorohydrin	8.33
1,1,1-trichloroethane	0.54
2-aminoethanol	1.91
morpholine-4-carbaldehyde	25.49
sulfolane	13.51
2,2,4-trimethylpentane	0.01
2-methyltetrahydrofuran	1.6
n-hexyl acetate	0.8
isooctane	0.0
2-(2-butoxyethoxy)ethanol	3.8
sec-butyl acetate	0.54
tert-butyl acetate	0.5
decalin	0.01
glycerin	5.55
diglyme	8.44
acrylic acid	3.34
isopropyl myristate	0.19
n-butyric acid	1.82
acetyl acetate	0.6
di(2-ethylhexyl) phthalate	0.58
ethyl propionate	0.98
nitromethane	9.76
1,2-diethoxyethane	1.15
benzonitrile	0.38
trioctyl phosphate	0.3
1-bromopropane	0.32
gamma-valerolactone	21.61
n-decanol	0.15
triethyl phosphate	0.55
4-methyl-2-pentanol	0.14
propionitrile	0.52
vinylene carbonate	3.19
1,1,2-trichlorotrifluoroethane	18.21
DMS	1.42
cumene	0.05
2-octanol	0.19
2-hexanone	1.1
octyl acetate	0.38
limonene	0.06
1,2-dimethoxyethane	7.56
ethyl orthosilicate	0.49
tributyl phosphate	0.34
diacetone alcohol	1.54
N,N-dimethylaniline	0.41
acrylonitrile	1.14
aniline	0.38
1,3-propanediol	2.35
bromobenzene	0.17
dibromomethane	0.82
1,1,2,2-tetrachloroethane	3.16
2-methyl-cyclohexyl acetate	0.53
tetrabutyl urea	0.73
diisobutyl methanol	0.08
2-phenylethanol	0.54
styrene	0.09
dioctyl adipate	0.57
dimethyl sulfate	7.2
ethyl butyrate	0.71
methyl lactate	3.77
butyl lactate	1.75
diethyl carbonate	0.5
propanediol butyl ether	3.48
triethyl orthoformate	0.85
p-tert-butyltoluene	0.04
methyl 4-tert-butylbenzoate	1.36
morpholine	5.26
tert-butylamine	0.1
n-dodecanol	0.09
dimethoxymethane	8.64
ethylene carbonate	1.78
cyrene	5.8
2-ethoxyethyl acetate	2.55
2-ethylhexyl acetate	0.48
1,2,4-trichlorobenzene	0.55
4-methylpyridine	1.28
dibutyl ether	0.22
2,6-dimethyl-4-heptanol	0.08
DEF	3.23
dimethyl isosorbide	4.89
tetrachloroethylene	1.54
eugenol	2.17
triacetin	1.98
span 80	2.37
1,4-butanediol	1.06
1,1-dichloroethane	0.66
2-methyl-1-pentanol	0.43
methyl formate	5.44
2-methyl-1-butanol	0.51
n-decane	0.01
butyronitrile	0.4
3,7-dimethyl-1-octanol	0.13
1-chlorooctane	0.06
1-chlorotetradecane	0.02
n-nonane	0.01
undecane	0.01
tert-butylcyclohexane	0.01
cyclooctane	0.0
cyclopentanol	0.69
tetrahydropyran	0.93
tert-amyl methyl ether	0.42
2,5,8-trioxanonane	4.67
1-hexene	0.09
2-isopropoxyethanol	2.64
2,2,2-trifluoroethanol	2.09
methyl butyrate	1.49

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