Isomallotochromanol

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  • Identifiers

    CAS number
    126026-32-2

    Molecular formula
    C24H28O9

    SMILES
    CC1=C(C(=C(C(=C1OC)CC2=C3C(=C(C(=C2O)C(=O)C)O)CC(C(O3)(C)C)O)O)C(=O)C)O

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  • Odor profile

    Fragrance
    Sweet 49.35%
    Phenolic 47.11%
    Spicy 36.54%
    Woody 36.16%
    Vanilla 32.7%
    Odorless 32.41%
    Balsamic 32.09%
    Powdery 29.57%
    Smoky 29.02%
    Dry 28.39%

     

    Flavor
    Bitter 70.5%
    Odorless 29.74%
    Bland 27.96%
    Parsley 21.44%
    Sweet-like 21.41%
    Mild 21.16%
    Eugenol 20.73%
    Cedarleaf 20.51%
    Red fruit 19.87%
    Ripe apricot 19.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.22 (weak base)

    Molecular weight
    460.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3270°C

    Flash point

    • 249.54 ˚C est.

  • Synonyms

    • Isomallotochromanol
    • 126026-32-2
    • 6-Acetyl-5,7-dihydroxy-8-(3-acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)-2,2-dimethyl-3-hydroxychroman
    • 1-[3-[(6-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
    • Ethanone, 1-(3-((6-acetyl-3,4-dihydro-3,5,7-trihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)methyl)-2,6-dihydroxy-4-methoxy-5-methylphenyl)-
    • 1-(3-((6-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl)-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone
    • RefChem:923732
    • CHEMBL523152
    • XBXKUYYCBXJGEN-UHFFFAOYSA-
    • DTXSID60925381
    • 1-{8-[(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl}ethan-1-one
    • InChI=1/C24H28O9/c1-9-18(28)16(10(2)25)19(29)12(22(9)32-6)7-13-20(30)17(11(3)26)21(31)14-8-15(27)24(4,5)33-23(13)14/h15,27-31H,7-8H2,1-6H3
    • 126026-32-2

  • Applications

    Isomallotochromanol (CAS 126026-32-2) is typically regarded as an intermediate in organic synthesis for specialty chemicals, serving as a building block for the preparation of more complex compounds; it can be used as a precursor for colorants suitable for coatings, paints, and inks; it is evaluated as a potential stabilizer/antioxidant in polymer formulations; and acts as a synthetic building block for pharmaceutical or agrochemical applications in specialty chemical synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.04
    methanol 44.6
    isopropanol 9.69
    water 0.05
    ethyl acetate 35.96
    n-propanol 15.68
    acetone 79.51
    n-butanol 8.67
    acetonitrile 25.43
    DMF 367.31
    toluene 1.98
    isobutanol 8.38
    1,4-dioxane 56.71
    methyl acetate 42.94
    THF 194.55
    2-butanone 43.7
    n-pentanol 7.73
    sec-butanol 7.7
    n-hexane 0.24
    ethylene glycol 16.32
    NMP 270.56
    cyclohexane 0.14
    DMSO 591.42
    n-butyl acetate 13.93
    n-octanol 3.82
    chloroform 31.63
    n-propyl acetate 18.9
    acetic acid 85.15
    dichloromethane 37.26
    cyclohexanone 42.83
    propylene glycol 18.76
    isopropyl acetate 16.87
    DMAc 279.2
    2-ethoxyethanol 56.17
    isopentanol 6.32
    n-heptane 0.21
    ethyl formate 27.96
    1,2-dichloroethane 27.8
    n-hexanol 4.23
    2-methoxyethanol 117.23
    isobutyl acetate 8.81
    tetrachloromethane 2.56
    n-pentyl acetate 11.33
    transcutol 47.33
    n-heptanol 4.1
    ethylbenzene 1.36
    MIBK 14.16
    2-propoxyethanol 61.64
    tert-butanol 12.12
    MTBE 6.72
    2-butoxyethanol 22.75
    propionic acid 31.18
    o-xylene 1.58
    formic acid 60.14
    diethyl ether 10.42
    m-xylene 1.57
    p-xylene 1.94
    chlorobenzene 4.75
    dimethyl carbonate 59.95
    n-octane 0.13
    formamide 92.4
    cyclopentanone 132.15
    2-pentanone 29.02
    anisole 9.08
    cyclopentyl methyl ether 20.09
    gamma-butyrolactone 224.26
    1-methoxy-2-propanol 78.58
    pyridine 30.46
    3-pentanone 23.78
    furfural 100.05
    n-dodecane 0.13
    diethylene glycol 65.61
    diisopropyl ether 2.04
    tert-amyl alcohol 8.82
    acetylacetone 73.82
    n-hexadecane 0.15
    acetophenone 15.34
    methyl propionate 55.98
    isopentyl acetate 10.97
    trichloroethylene 65.59
    n-nonanol 4.0
    cyclohexanol 5.19
    benzyl alcohol 9.3
    2-ethylhexanol 2.89
    isooctanol 3.55
    dipropyl ether 7.82
    1,2-dichlorobenzene 5.98
    ethyl lactate 20.47
    propylene carbonate 52.7
    n-methylformamide 150.51
    2-pentanol 4.42
    n-pentane 0.19
    1-propoxy-2-propanol 33.96
    1-methoxy-2-propyl acetate 35.11
    2-(2-methoxypropoxy) propanol 25.47
    mesitylene 0.9
    ε-caprolactone 43.54
    p-cymene 1.25
    epichlorohydrin 200.06
    1,1,1-trichloroethane 13.6
    2-aminoethanol 23.94
    morpholine-4-carbaldehyde 180.76
    sulfolane 323.24
    2,2,4-trimethylpentane 0.14
    2-methyltetrahydrofuran 33.3
    n-hexyl acetate 11.65
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 26.96
    sec-butyl acetate 9.0
    tert-butyl acetate 17.22
    decalin 0.17
    glycerin 48.58
    diglyme 62.21
    acrylic acid 41.9
    isopropyl myristate 4.41
    n-butyric acid 27.04
    acetyl acetate 28.42
    di(2-ethylhexyl) phthalate 7.27
    ethyl propionate 20.73
    nitromethane 319.69
    1,2-diethoxyethane 16.27
    benzonitrile 9.44
    trioctyl phosphate 5.95
    1-bromopropane 6.95
    gamma-valerolactone 204.5
    n-decanol 2.75
    triethyl phosphate 10.15
    4-methyl-2-pentanol 3.17
    propionitrile 19.45
    vinylene carbonate 49.09
    1,1,2-trichlorotrifluoroethane 109.15
    DMS 24.11
    cumene 1.02
    2-octanol 2.87
    2-hexanone 17.13
    octyl acetate 6.53
    limonene 1.66
    1,2-dimethoxyethane 89.43
    ethyl orthosilicate 8.07
    tributyl phosphate 6.59
    diacetone alcohol 35.03
    N,N-dimethylaniline 6.41
    acrylonitrile 39.11
    aniline 5.58
    1,3-propanediol 29.7
    bromobenzene 3.83
    dibromomethane 15.65
    1,1,2,2-tetrachloroethane 42.19
    2-methyl-cyclohexyl acetate 9.1
    tetrabutyl urea 10.47
    diisobutyl methanol 2.43
    2-phenylethanol 8.41
    styrene 1.59
    dioctyl adipate 9.72
    dimethyl sulfate 147.96
    ethyl butyrate 12.33
    methyl lactate 54.05
    butyl lactate 14.52
    diethyl carbonate 10.04
    propanediol butyl ether 20.49
    triethyl orthoformate 11.09
    p-tert-butyltoluene 1.3
    methyl 4-tert-butylbenzoate 18.58
    morpholine 72.53
    tert-butylamine 2.84
    n-dodecanol 1.86
    dimethoxymethane 166.92
    ethylene carbonate 36.41
    cyrene 49.16
    2-ethoxyethyl acetate 24.61
    2-ethylhexyl acetate 7.86
    1,2,4-trichlorobenzene 9.46
    4-methylpyridine 20.8
    dibutyl ether 4.08
    2,6-dimethyl-4-heptanol 2.43
    DEF 53.65
    dimethyl isosorbide 63.99
    tetrachloroethylene 22.65
    eugenol 17.7
    triacetin 24.46
    span 80 17.42
    1,4-butanediol 12.0
    1,1-dichloroethane 15.39
    2-methyl-1-pentanol 5.43
    methyl formate 131.75
    2-methyl-1-butanol 6.57
    n-decane 0.25
    butyronitrile 12.1
    3,7-dimethyl-1-octanol 3.52
    1-chlorooctane 1.61
    1-chlorotetradecane 0.58
    n-nonane 0.21
    undecane 0.17
    tert-butylcyclohexane 0.18
    cyclooctane 0.09
    cyclopentanol 12.85
    tetrahydropyran 17.55
    tert-amyl methyl ether 7.03
    2,5,8-trioxanonane 43.86
    1-hexene 1.21
    2-isopropoxyethanol 27.76
    2,2,2-trifluoroethanol 44.65
    methyl butyrate 26.03

    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