Dopaxanthin

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  • Identifiers

    CAS number
    71199-31-0

    Molecular formula
    C18H18N2O8

    SMILES
    C\1[C@H](NC(=C/C1=C/C=N[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 75.73%
    Savory 30.49%
    Meaty 21.17%
    Cooked 20.99%
    Roasted 19.75%
    Milky 17.64%
    Bitter 17.21%
    Burnt 17.17%
    Spicy 15.0%
    Cooling 14.44%

     

    Flavor
    Bitter 71.44%
    Odorless 53.06%
    Very mild 27.0%
    Bland 25.83%
    Mild 24.35%
    Sweet-like 21.18%
    Nitrile 20.54%
    Yeast 20.53%
    Taco 19.79%
    Bread crust 19.48%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    6.68 (neutral)

    Molecular weight
    390.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    562°C

    Flash point

    • 348.4 ˚C est.

  • Synonyms

    • Dopaxanthin
    • 71199-31-0
    • (S,E)-4-((E)-2-(((S)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethyl)imino)ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
    • 3-dihydropyridine-2,6-dicarboxylic acid
    • C08543
    • CHEBI:4700
    • SCHEMBL29787936
    • Q27106439
    • 71199-31-0

  • Applications

    Dopaxanthin (CAS 71199-31-0) is a carotenoid-like pigment that can be used as a colorant in formulations and may contribute color stability in practical applications; common use areas include cosmetics/personal care, coatings and printing, and polymers/plastics to impart or preserve color. It may also serve as an intermediate in pigment synthesis and is occasionally evaluated for color applications in food processing in certain markets. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.84
    methanol 32.6
    isopropanol 6.85
    water 1.22
    ethyl acetate 0.75
    n-propanol 9.78
    acetone 8.75
    n-butanol 3.67
    acetonitrile 0.86
    DMF 72.87
    toluene 0.22
    isobutanol 2.1
    1,4-dioxane 5.39
    methyl acetate 1.55
    THF 22.0
    2-butanone 5.27
    n-pentanol 1.5
    sec-butanol 4.0
    n-hexane 0.04
    ethylene glycol 27.04
    NMP 31.0
    cyclohexane 0.05
    DMSO 277.26
    n-butyl acetate 0.18
    n-octanol 0.68
    chloroform 0.07
    n-propyl acetate 0.28
    acetic acid 12.66
    dichloromethane 0.11
    cyclohexanone 3.6
    propylene glycol 23.61
    isopropyl acetate 0.32
    DMAc 78.92
    2-ethoxyethanol 28.64
    isopentanol 1.36
    n-heptane 0.05
    ethyl formate 1.56
    1,2-dichloroethane 0.21
    n-hexanol 0.61
    2-methoxyethanol 104.85
    isobutyl acetate 0.06
    tetrachloromethane 0.03
    n-pentyl acetate 0.29
    transcutol 11.84
    n-heptanol 0.9
    ethylbenzene 0.11
    MIBK 0.56
    2-propoxyethanol 9.08
    tert-butanol 3.64
    MTBE 0.62
    2-butoxyethanol 5.26
    propionic acid 4.5
    o-xylene 0.21
    formic acid 47.05
    diethyl ether 1.17
    m-xylene 0.15
    p-xylene 0.1
    chlorobenzene 0.04
    dimethyl carbonate 2.08
    n-octane 0.04
    formamide 77.51
    cyclopentanone 8.76
    2-pentanone 2.37
    anisole 0.43
    cyclopentyl methyl ether 1.68
    gamma-butyrolactone 6.97
    1-methoxy-2-propanol 35.14
    pyridine 2.98
    3-pentanone 1.39
    furfural 5.46
    n-dodecane 0.02
    diethylene glycol 16.3
    diisopropyl ether 0.12
    tert-amyl alcohol 2.61
    acetylacetone 2.6
    n-hexadecane 0.03
    acetophenone 0.56
    methyl propionate 2.05
    isopentyl acetate 0.14
    trichloroethylene 0.27
    n-nonanol 0.74
    cyclohexanol 1.72
    benzyl alcohol 1.07
    2-ethylhexanol 0.2
    isooctanol 0.44
    dipropyl ether 0.69
    1,2-dichlorobenzene 0.03
    ethyl lactate 1.08
    propylene carbonate 0.71
    n-methylformamide 33.45
    2-pentanol 1.26
    n-pentane 0.05
    1-propoxy-2-propanol 3.69
    1-methoxy-2-propyl acetate 0.78
    2-(2-methoxypropoxy) propanol 4.08
    mesitylene 0.08
    ε-caprolactone 2.15
    p-cymene 0.06
    epichlorohydrin 5.05
    1,1,1-trichloroethane 0.04
    2-aminoethanol 39.26
    morpholine-4-carbaldehyde 25.47
    sulfolane 22.06
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.96
    n-hexyl acetate 0.42
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 7.33
    sec-butyl acetate 0.13
    tert-butyl acetate 0.39
    decalin 0.02
    glycerin 55.8
    diglyme 11.08
    acrylic acid 6.01
    isopropyl myristate 0.18
    n-butyric acid 2.46
    acetyl acetate 0.26
    di(2-ethylhexyl) phthalate 0.3
    ethyl propionate 0.39
    nitromethane 15.92
    1,2-diethoxyethane 1.17
    benzonitrile 0.19
    trioctyl phosphate 0.27
    1-bromopropane 0.13
    gamma-valerolactone 21.07
    n-decanol 0.53
    triethyl phosphate 0.21
    4-methyl-2-pentanol 0.35
    propionitrile 0.68
    vinylene carbonate 0.7
    1,1,2-trichlorotrifluoroethane 8.14
    DMS 0.39
    cumene 0.05
    2-octanol 0.42
    2-hexanone 0.67
    octyl acetate 0.35
    limonene 0.09
    1,2-dimethoxyethane 17.71
    ethyl orthosilicate 0.21
    tributyl phosphate 0.21
    diacetone alcohol 3.77
    N,N-dimethylaniline 0.5
    acrylonitrile 1.36
    aniline 1.14
    1,3-propanediol 32.58
    bromobenzene 0.03
    dibromomethane 0.05
    1,1,2,2-tetrachloroethane 0.34
    2-methyl-cyclohexyl acetate 0.15
    tetrabutyl urea 0.78
    diisobutyl methanol 0.13
    2-phenylethanol 0.5
    styrene 0.1
    dioctyl adipate 0.36
    dimethyl sulfate 4.33
    ethyl butyrate 0.23
    methyl lactate 6.19
    butyl lactate 0.84
    diethyl carbonate 0.14
    propanediol butyl ether 5.09
    triethyl orthoformate 0.32
    p-tert-butyltoluene 0.06
    methyl 4-tert-butylbenzoate 1.15
    morpholine 14.8
    tert-butylamine 0.7
    n-dodecanol 0.34
    dimethoxymethane 27.16
    ethylene carbonate 0.54
    cyrene 4.79
    2-ethoxyethyl acetate 0.74
    2-ethylhexyl acetate 0.09
    1,2,4-trichlorobenzene 0.07
    4-methylpyridine 1.28
    dibutyl ether 0.41
    2,6-dimethyl-4-heptanol 0.13
    DEF 5.26
    dimethyl isosorbide 3.02
    tetrachloroethylene 0.31
    eugenol 1.54
    triacetin 0.65
    span 80 2.59
    1,4-butanediol 8.5
    1,1-dichloroethane 0.07
    2-methyl-1-pentanol 0.66
    methyl formate 14.56
    2-methyl-1-butanol 1.69
    n-decane 0.05
    butyronitrile 0.54
    3,7-dimethyl-1-octanol 0.26
    1-chlorooctane 0.12
    1-chlorotetradecane 0.05
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 4.14
    tetrahydropyran 2.52
    tert-amyl methyl ether 0.73
    2,5,8-trioxanonane 8.6
    1-hexene 0.14
    2-isopropoxyethanol 6.17
    2,2,2-trifluoroethanol 3.74
    methyl butyrate 0.63

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction