Pinotin A

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  • Identifiers

    CAS number
    663910-41-6

    Molecular formula
    C31H29O14+

    SMILES
    COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

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  • Odor profile

    Fragrance
    Odorless 64.62%
    Vanilla 40.1%
    Phenolic 34.94%
    Burnt 27.38%
    Milky 25.58%
    Smoky 24.25%
    Savory 23.83%
    Balsamic 22.56%
    Creamy 21.89%
    Spicy 21.43%

     

    Flavor
    Bitter 85.4%
    Bland 33.6%
    Odorless 30.98%
    Sweet-like 24.91%
    Parsley 20.09%
    Cedarleaf 20.05%
    Eugenol 19.92%
    Lovage 19.21%
    Ethyl benzoate 18.42%
    Nitrile 18.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    9.0 (weak base)

    Molecular weight
    625.6 g/mol

    Flash point

    • 319.25 ˚C est.

  • Synonyms

    • Pinotin A
    • [7-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
    • CHEBI:189581
    • DTXSID701336118
    • Malvidin 3-O-glucoside caffeic acid
    • 663910-41-6
    • 7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2$l^{4},8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium
    • 663910-41-6

  • Applications

    Pinotin A is primarily employed as an organic synthesis intermediate and building block in industrial manufacturing; it may serve as a precursor for specialty polymers and as an additive to modify processing or performance in plastics; in coatings and inks, it acts as a dye precursor or pigment-related intermediate; in electronics, it is evaluated as a colorant or organic semiconductor material for potential use in device-related applications; in pharmaceutical research, it is used as a synthetic building block for compound libraries and medicinal chemistry exploration.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.85
    methanol 4.36
    isopropanol 1.2
    water 0.28
    ethyl acetate 0.55
    n-propanol 2.36
    acetone 0.68
    n-butanol 1.12
    acetonitrile 0.28
    DMF 18.55
    toluene 0.08
    isobutanol 0.7
    1,4-dioxane 3.4
    methyl acetate 1.19
    THF 5.6
    2-butanone 1.23
    n-pentanol 0.53
    sec-butanol 1.31
    n-hexane 0.01
    ethylene glycol 9.43
    NMP 19.46
    cyclohexane 0.01
    DMSO 17.33
    n-butyl acetate 0.18
    n-octanol 0.42
    chloroform 0.23
    n-propyl acetate 0.27
    acetic acid 10.26
    dichloromethane 0.27
    cyclohexanone 1.3
    propylene glycol 10.0
    isopropyl acetate 0.26
    DMAc 19.72
    2-ethoxyethanol 7.01
    isopentanol 0.41
    n-heptane 0.02
    ethyl formate 0.91
    1,2-dichloroethane 0.24
    n-hexanol 0.24
    2-methoxyethanol 20.26
    isobutyl acetate 0.08
    tetrachloromethane 0.05
    n-pentyl acetate 0.49
    transcutol 8.01
    n-heptanol 0.52
    ethylbenzene 0.03
    MIBK 0.17
    2-propoxyethanol 4.19
    tert-butanol 0.51
    MTBE 0.22
    2-butoxyethanol 3.17
    propionic acid 4.2
    o-xylene 0.06
    formic acid 21.24
    diethyl ether 0.46
    m-xylene 0.04
    p-xylene 0.03
    chlorobenzene 0.04
    dimethyl carbonate 2.14
    n-octane 0.02
    formamide 16.67
    cyclopentanone 3.04
    2-pentanone 0.56
    anisole 0.17
    cyclopentyl methyl ether 0.84
    gamma-butyrolactone 5.54
    1-methoxy-2-propanol 12.29
    pyridine 1.37
    3-pentanone 0.52
    furfural 4.04
    n-dodecane 0.01
    diethylene glycol 7.77
    diisopropyl ether 0.04
    tert-amyl alcohol 0.65
    acetylacetone 0.83
    n-hexadecane 0.01
    acetophenone 0.27
    methyl propionate 1.49
    isopentyl acetate 0.13
    trichloroethylene 0.48
    n-nonanol 0.44
    cyclohexanol 0.74
    benzyl alcohol 0.48
    2-ethylhexanol 0.11
    isooctanol 0.28
    dipropyl ether 0.3
    1,2-dichlorobenzene 0.04
    ethyl lactate 1.16
    propylene carbonate 1.22
    n-methylformamide 9.77
    2-pentanol 0.53
    n-pentane 0.02
    1-propoxy-2-propanol 2.35
    1-methoxy-2-propyl acetate 0.87
    2-(2-methoxypropoxy) propanol 2.05
    mesitylene 0.02
    ε-caprolactone 2.01
    p-cymene 0.03
    epichlorohydrin 2.99
    1,1,1-trichloroethane 0.05
    2-aminoethanol 8.25
    morpholine-4-carbaldehyde 18.97
    sulfolane 10.9
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.35
    n-hexyl acetate 0.49
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.43
    sec-butyl acetate 0.13
    tert-butyl acetate 0.21
    decalin 0.0
    glycerin 28.23
    diglyme 5.62
    acrylic acid 6.74
    isopropyl myristate 0.12
    n-butyric acid 2.18
    acetyl acetate 0.31
    di(2-ethylhexyl) phthalate 0.22
    ethyl propionate 0.31
    nitromethane 8.63
    1,2-diethoxyethane 0.83
    benzonitrile 0.14
    trioctyl phosphate 0.21
    1-bromopropane 0.11
    gamma-valerolactone 11.54
    n-decanol 0.26
    triethyl phosphate 0.21
    4-methyl-2-pentanol 0.14
    propionitrile 0.37
    vinylene carbonate 1.26
    1,1,2-trichlorotrifluoroethane 10.64
    DMS 0.61
    cumene 0.02
    2-octanol 0.31
    2-hexanone 0.25
    octyl acetate 0.28
    limonene 0.05
    1,2-dimethoxyethane 4.24
    ethyl orthosilicate 0.19
    tributyl phosphate 0.18
    diacetone alcohol 1.36
    N,N-dimethylaniline 0.16
    acrylonitrile 0.81
    aniline 0.45
    1,3-propanediol 7.98
    bromobenzene 0.02
    dibromomethane 0.12
    1,1,2,2-tetrachloroethane 0.53
    2-methyl-cyclohexyl acetate 0.14
    tetrabutyl urea 0.37
    diisobutyl methanol 0.06
    2-phenylethanol 0.26
    styrene 0.03
    dioctyl adipate 0.3
    dimethyl sulfate 5.13
    ethyl butyrate 0.22
    methyl lactate 6.3
    butyl lactate 1.24
    diethyl carbonate 0.16
    propanediol butyl ether 4.2
    triethyl orthoformate 0.35
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 0.67
    morpholine 7.28
    tert-butylamine 0.13
    n-dodecanol 0.15
    dimethoxymethane 7.57
    ethylene carbonate 0.91
    cyrene 3.14
    2-ethoxyethyl acetate 1.26
    2-ethylhexyl acetate 0.09
    1,2,4-trichlorobenzene 0.09
    4-methylpyridine 0.54
    dibutyl ether 0.21
    2,6-dimethyl-4-heptanol 0.06
    DEF 2.4
    dimethyl isosorbide 1.92
    tetrachloroethylene 0.41
    eugenol 0.96
    triacetin 1.04
    span 80 2.11
    1,4-butanediol 2.46
    1,1-dichloroethane 0.1
    2-methyl-1-pentanol 0.24
    methyl formate 5.98
    2-methyl-1-butanol 0.6
    n-decane 0.02
    butyronitrile 0.23
    3,7-dimethyl-1-octanol 0.15
    1-chlorooctane 0.07
    1-chlorotetradecane 0.02
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 1.55
    tetrahydropyran 1.1
    tert-amyl methyl ether 0.3
    2,5,8-trioxanonane 3.64
    1-hexene 0.03
    2-isopropoxyethanol 2.36
    2,2,2-trifluoroethanol 5.39
    methyl butyrate 0.44

    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