21H,23H-Porphine-2,18-dipropanoic acid-7,12-di(ethenyl-2-14C)-3,8,13,17-tetramethyldimethylester

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  • Identifiers

    CAS number
    6164-53-0

    Molecular formula
    C36H38N4O4

    SMILES
    CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)OC)C)C(=C3C)CCC(=O)OC)C=C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 40.45%
    Roasted 28.53%
    Grape 28.51%
    Odorless 28.25%
    Burnt 23.46%
    Floral 22.82%
    Fatty 22.12%
    Nutty 21.43%
    Dry 21.4%
    Neroli 20.9%

     

    Flavor
    Bitter 84.7%
    Odorless 29.96%
    Bland 20.69%
    Cedarleaf 19.78%
    Nitrile 19.75%
    Parsley 19.58%
    Sweet-like 19.54%
    Very strong 19.45%
    Lovage 19.33%
    Bread crust 19.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    4.95 (weak acid)

    Molecular weight
    590.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    936°C

    Flash point

    • 287.48 ˚C est.

  • Synonyms

    • 6164-53-0
    • RefChem:483914
    • 21H,23H-Porphine-2,18-dipropanoic acid-7,12-di(ethenyl-2-14C)-3,8,13,17-tetramethyldimethylester
    • 800-305-6
    • Protoporphyrin IX dimethyl ester
    • 5522-66-7
    • Protoporphyrin dimethyl ester
    • Protoporphyrin IX dimethylester
    • Ooporpyhrin dimethyl ester
    • Protoporphyrin IX, dimethyl ester
    • C36H38N4O4
    • MFCD00064531
    • methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
    • NSC19666
    • Dimethylprotoporphyrin IX dimethyl ester
    • dimethyl 3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoate
    • Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate
    • MFCD29047709
    • Oporpyhrindimethyl ester
    • CHEMBL12467
    • SCHEMBL498561
    • Protoporphyrin ix,dimethyl ester
    • SCHEMBL29991210
    • CHEBI:169553
    • WASRLAPXOHTNAX-MFBGAUBSSA-N
    • XNCGCBXDDMJCKW-MFBGAUBSSA-N
    • STL578324
    • dipropanoic acid-2,18-dimethyl ester
    • AKOS037645469
    • CS-W009596
    • AS-60933
    • DB-053957
    • Protoporphyrin IX dimethyl ester, ~90% (HPLC)
    • F986529
    • W-105577
    • 2, 3,7,12,17-tetramethyl-8,13-divinyl-, dimethyl ester
    • 21H,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, dimethyl ester
    • Dimethyl 3,3'-(3,8,13,17-tetramethyl-7,12-divinylporphyrin-2,18-diyl)dipropionate
    • Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid
    • Dimethyl-8,13-divinyl-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionate
    • 7,12-Diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid, dimethyl ester
    • methyl 3-[(1Z,4Z,9Z,15Z)-18-(3-methoxy-3-oxo-propyl)-3,7,12,17-tetramethyl-8,13-divinyl-21,23-dihydroporphyrin-2-yl]propanoate
    • methyl 3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1?,?.1?,??.1??,??]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate
    • methyl 3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]
    • methyl 3-[18-(3-methoxy-3-oxo-propyl)-3,7,12,17-tetramethyl-8,13-divinyl-21,24-dihydroporphyrin-2-yl]propanoate
    • methyl 3-[18-(3-methoxy-3-oxo-propyl)-3,8,13,17-tetramethyl-7,12-divinyl-21,23-dihydroporphyrin-2-yl]propanoate
    • 5522-66-7

  • Applications

    21H,23H-Porphine-2,18-dipropanoic acid-7,12-di(ethenyl-2-14C)-3,8,13,17-tetramethyldimethylester, CAS number: 6164-53-0, is primarily used as a chromophore and dye precursor for coatings and printing inks, with vinyl groups enabling incorporation into polymer matrices via copolymerization or crosslinking to form photoactive materials; the diester and porphine core facilitate attachment to polymer systems and formulation compatibility; the 14C-labeled vinyl moiety makes it a suitable radiolabeled tracer for tracking in materials research and polymer studies; potential applications include coatings/inks, organic electronics, and porphyrin-based dye-sensitized solar cells, as well as a fluorescence probe in research; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.31
    methanol 0.55
    isopropanol 0.25
    water 0.0
    ethyl acetate 1.75
    n-propanol 0.49
    acetone 1.08
    n-butanol 0.45
    acetonitrile 0.38
    DMF 7.04
    toluene 0.46
    isobutanol 0.34
    1,4-dioxane 3.17
    methyl acetate 2.22
    THF 5.04
    2-butanone 2.36
    n-pentanol 0.47
    sec-butanol 0.43
    n-hexane 0.03
    ethylene glycol 0.15
    NMP 14.83
    cyclohexane 0.02
    DMSO 2.37
    n-butyl acetate 0.94
    n-octanol 0.17
    chloroform 15.39
    n-propyl acetate 1.36
    acetic acid 2.04
    dichloromethane 9.69
    cyclohexanone 3.2
    propylene glycol 0.28
    isopropyl acetate 1.05
    DMAc 15.88
    2-ethoxyethanol 2.32
    isopentanol 0.4
    n-heptane 0.02
    ethyl formate 1.02
    1,2-dichloroethane 2.69
    n-hexanol 0.23
    2-methoxyethanol 2.83
    isobutyl acetate 0.84
    tetrachloromethane 0.71
    n-pentyl acetate 0.99
    transcutol 4.81
    n-heptanol 0.23
    ethylbenzene 0.29
    MIBK 0.77
    2-propoxyethanol 2.9
    tert-butanol 0.24
    MTBE 0.63
    2-butoxyethanol 1.87
    propionic acid 1.3
    o-xylene 0.3
    formic acid 1.05
    diethyl ether 0.65
    m-xylene 0.26
    p-xylene 0.43
    chlorobenzene 1.18
    dimethyl carbonate 2.32
    n-octane 0.01
    formamide 1.39
    cyclopentanone 4.66
    2-pentanone 1.44
    anisole 1.36
    cyclopentyl methyl ether 1.26
    gamma-butyrolactone 6.23
    1-methoxy-2-propanol 2.31
    pyridine 4.09
    3-pentanone 1.63
    furfural 7.89
    n-dodecane 0.01
    diethylene glycol 1.6
    diisopropyl ether 0.17
    tert-amyl alcohol 0.46
    acetylacetone 2.67
    n-hexadecane 0.01
    acetophenone 1.92
    methyl propionate 2.57
    isopentyl acetate 0.95
    trichloroethylene 14.42
    n-nonanol 0.22
    cyclohexanol 0.42
    benzyl alcohol 1.13
    2-ethylhexanol 0.21
    isooctanol 0.24
    dipropyl ether 0.54
    1,2-dichlorobenzene 1.51
    ethyl lactate 1.17
    propylene carbonate 2.56
    n-methylformamide 2.13
    2-pentanol 0.28
    n-pentane 0.02
    1-propoxy-2-propanol 1.8
    1-methoxy-2-propyl acetate 2.52
    2-(2-methoxypropoxy) propanol 2.6
    mesitylene 0.11
    ε-caprolactone 4.07
    p-cymene 0.13
    epichlorohydrin 9.31
    1,1,1-trichloroethane 2.25
    2-aminoethanol 0.37
    morpholine-4-carbaldehyde 12.06
    sulfolane 7.59
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 2.17
    n-hexyl acetate 0.87
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 2.45
    sec-butyl acetate 1.07
    tert-butyl acetate 1.06
    decalin 0.03
    glycerin 0.96
    diglyme 6.22
    acrylic acid 1.82
    isopropyl myristate 0.33
    n-butyric acid 1.73
    acetyl acetate 1.56
    di(2-ethylhexyl) phthalate 0.69
    ethyl propionate 1.62
    nitromethane 6.45
    1,2-diethoxyethane 1.35
    benzonitrile 0.8
    trioctyl phosphate 0.32
    1-bromopropane 0.96
    gamma-valerolactone 14.24
    n-decanol 0.14
    triethyl phosphate 1.0
    4-methyl-2-pentanol 0.21
    propionitrile 0.55
    vinylene carbonate 3.56
    1,1,2-trichlorotrifluoroethane 13.19
    DMS 1.96
    cumene 0.18
    2-octanol 0.17
    2-hexanone 1.38
    octyl acetate 0.46
    limonene 0.16
    1,2-dimethoxyethane 4.68
    ethyl orthosilicate 0.97
    tributyl phosphate 0.41
    diacetone alcohol 1.51
    N,N-dimethylaniline 0.92
    acrylonitrile 1.09
    aniline 0.82
    1,3-propanediol 0.75
    bromobenzene 1.37
    dibromomethane 3.56
    1,1,2,2-tetrachloroethane 9.73
    2-methyl-cyclohexyl acetate 1.05
    tetrabutyl urea 0.75
    diisobutyl methanol 0.15
    2-phenylethanol 0.83
    styrene 0.36
    dioctyl adipate 0.86
    dimethyl sulfate 5.54
    ethyl butyrate 1.09
    methyl lactate 1.99
    butyl lactate 1.15
    diethyl carbonate 0.86
    propanediol butyl ether 1.09
    triethyl orthoformate 1.4
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 1.97
    morpholine 3.83
    tert-butylamine 0.1
    n-dodecanol 0.09
    dimethoxymethane 3.67
    ethylene carbonate 2.17
    cyrene 4.08
    2-ethoxyethyl acetate 2.63
    2-ethylhexyl acetate 0.82
    1,2,4-trichlorobenzene 2.77
    4-methylpyridine 2.81
    dibutyl ether 0.34
    2,6-dimethyl-4-heptanol 0.15
    DEF 3.02
    dimethyl isosorbide 4.01
    tetrachloroethylene 4.72
    eugenol 2.06
    triacetin 2.41
    span 80 1.62
    1,4-butanediol 0.36
    1,1-dichloroethane 2.27
    2-methyl-1-pentanol 0.53
    methyl formate 1.75
    2-methyl-1-butanol 0.5
    n-decane 0.02
    butyronitrile 0.45
    3,7-dimethyl-1-octanol 0.18
    1-chlorooctane 0.11
    1-chlorotetradecane 0.04
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.03
    cyclooctane 0.01
    cyclopentanol 0.58
    tetrahydropyran 1.41
    tert-amyl methyl ether 0.77
    2,5,8-trioxanonane 3.91
    1-hexene 0.16
    2-isopropoxyethanol 1.63
    2,2,2-trifluoroethanol 1.25
    methyl butyrate 1.9

    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