Mallotojaponin

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  • Identifiers

    CAS number
    86828-07-1

    Molecular formula
    C24H28O8

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

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 47.08%
    Spicy 43.7%
    Woody 42.48%
    Sweet 40.34%
    Dry 30.05%
    Balsamic 29.83%
    Smoky 29.61%
    Burnt 27.33%
    Odorless 26.82%
    Fruity 25.11%

     

    Flavor
    Bitter 69.05%
    Odorless 27.49%
    Bland 24.03%
    Mild 21.7%
    Parsley 20.94%
    Cedarleaf 20.45%
    Eugenol 20.08%
    Lovage 19.76%
    Sweet-like 19.73%
    Thymol 19.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    8.93 (weak base)

    Molecular weight
    444.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1691°C

    Flash point

    • 259.81 ˚C est.

  • Synonyms

    • Mallotojaponin
    • 86828-07-1
    • DTXSID10235846
    • 3-(3,3-dimethylallyl)-5-(3-acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)phloroacetophenone
    • 1-[3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
    • Ethanone, 1-(3-((3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl)-2,4,6-trihydroxy-5-(3-methyl-2-butenyl)phenyl)-
    • 1-(3-((3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl)methyl)-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone
    • RefChem:155427
    • DTXCID40158337
    • C24H28O8
    • CCRIS 7218
    • CHEMBL487405
    • SCHEMBL29397374
    • 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-(3-methyl-2-butenyl)phenyl]ethanone
    • 1-[3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone
    • 1-{3-[(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl}ethan-1-one
    • 3-(3,3-(Dimethylallyl)-5-(3-acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)-phloracetophenone)
    • 86828-07-1

  • Applications

    Mallotojaponin (CAS 86828-07-1), a natural product isolated from Mallotus japonicus, is primarily valued as a chemical intermediate or building block in organic synthesis used in industrial manufacturing. It is also explored as a fragrance component for perfumery and cosmetics/personal care formulations, owing to its aromatic properties. In pharmaceutical research, it may serve as a scaffold for the development of more complex bioactive molecules, and in analytical chemistry it is used as a reference standard or model compound for method development and quality control. Its application is dependent on regulatory considerations and formulation compatibility.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.9
    methanol 35.49
    isopropanol 18.37
    water 0.02
    ethyl acetate 37.67
    n-propanol 26.0
    acetone 70.19
    n-butanol 15.82
    acetonitrile 20.98
    DMF 361.12
    toluene 3.69
    isobutanol 15.45
    1,4-dioxane 63.61
    methyl acetate 45.1
    THF 333.87
    2-butanone 51.67
    n-pentanol 15.92
    sec-butanol 15.92
    n-hexane 0.59
    ethylene glycol 17.5
    NMP 382.34
    cyclohexane 0.3
    DMSO 595.02
    n-butyl acetate 20.45
    n-octanol 5.26
    chloroform 33.9
    n-propyl acetate 24.09
    acetic acid 73.23
    dichloromethane 34.9
    cyclohexanone 61.96
    propylene glycol 36.62
    isopropyl acetate 24.7
    DMAc 305.89
    2-ethoxyethanol 68.31
    isopentanol 11.85
    n-heptane 0.4
    ethyl formate 21.27
    1,2-dichloroethane 29.34
    n-hexanol 9.18
    2-methoxyethanol 143.66
    isobutyl acetate 14.46
    tetrachloromethane 2.99
    n-pentyl acetate 14.45
    transcutol 76.97
    n-heptanol 6.6
    ethylbenzene 2.75
    MIBK 23.01
    2-propoxyethanol 92.35
    tert-butanol 24.25
    MTBE 13.83
    2-butoxyethanol 32.47
    propionic acid 43.05
    o-xylene 2.77
    formic acid 39.4
    diethyl ether 15.24
    m-xylene 3.24
    p-xylene 3.82
    chlorobenzene 7.26
    dimethyl carbonate 65.38
    n-octane 0.21
    formamide 64.47
    cyclopentanone 184.77
    2-pentanone 38.17
    anisole 13.9
    cyclopentyl methyl ether 41.87
    gamma-butyrolactone 277.62
    1-methoxy-2-propanol 125.4
    pyridine 37.56
    3-pentanone 30.03
    furfural 103.57
    n-dodecane 0.19
    diethylene glycol 84.86
    diisopropyl ether 3.5
    tert-amyl alcohol 19.76
    acetylacetone 77.2
    n-hexadecane 0.22
    acetophenone 22.25
    methyl propionate 65.33
    isopentyl acetate 17.76
    trichloroethylene 68.4
    n-nonanol 5.42
    cyclohexanol 11.16
    benzyl alcohol 16.12
    2-ethylhexanol 5.66
    isooctanol 5.52
    dipropyl ether 12.36
    1,2-dichlorobenzene 8.41
    ethyl lactate 28.85
    propylene carbonate 72.24
    n-methylformamide 116.26
    2-pentanol 9.43
    n-pentane 0.41
    1-propoxy-2-propanol 54.59
    1-methoxy-2-propyl acetate 57.36
    2-(2-methoxypropoxy) propanol 36.64
    mesitylene 1.8
    ε-caprolactone 65.88
    p-cymene 2.31
    epichlorohydrin 232.02
    1,1,1-trichloroethane 18.33
    2-aminoethanol 34.69
    morpholine-4-carbaldehyde 219.43
    sulfolane 504.24
    2,2,4-trimethylpentane 0.35
    2-methyltetrahydrofuran 68.78
    n-hexyl acetate 17.25
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 40.26
    sec-butyl acetate 14.56
    tert-butyl acetate 31.02
    decalin 0.4
    glycerin 82.59
    diglyme 75.76
    acrylic acid 51.71
    isopropyl myristate 6.57
    n-butyric acid 35.69
    acetyl acetate 27.67
    di(2-ethylhexyl) phthalate 10.92
    ethyl propionate 27.24
    nitromethane 202.52
    1,2-diethoxyethane 23.82
    benzonitrile 12.13
    trioctyl phosphate 8.41
    1-bromopropane 9.67
    gamma-valerolactone 234.39
    n-decanol 3.8
    triethyl phosphate 13.72
    4-methyl-2-pentanol 6.46
    propionitrile 20.97
    vinylene carbonate 55.03
    1,1,2-trichlorotrifluoroethane 140.66
    DMS 34.57
    cumene 2.18
    2-octanol 4.53
    2-hexanone 26.06
    octyl acetate 9.37
    limonene 3.3
    1,2-dimethoxyethane 94.07
    ethyl orthosilicate 11.75
    tributyl phosphate 9.85
    diacetone alcohol 60.11
    N,N-dimethylaniline 11.51
    acrylonitrile 35.53
    aniline 10.47
    1,3-propanediol 41.47
    bromobenzene 6.15
    dibromomethane 17.72
    1,1,2,2-tetrachloroethane 52.92
    2-methyl-cyclohexyl acetate 16.51
    tetrabutyl urea 15.29
    diisobutyl methanol 4.72
    2-phenylethanol 15.93
    styrene 3.04
    dioctyl adipate 14.04
    dimethyl sulfate 171.39
    ethyl butyrate 18.25
    methyl lactate 77.78
    butyl lactate 21.18
    diethyl carbonate 13.26
    propanediol butyl ether 29.83
    triethyl orthoformate 16.53
    p-tert-butyltoluene 2.48
    methyl 4-tert-butylbenzoate 28.68
    morpholine 104.52
    tert-butylamine 6.83
    n-dodecanol 2.64
    dimethoxymethane 184.54
    ethylene carbonate 41.58
    cyrene 74.23
    2-ethoxyethyl acetate 32.0
    2-ethylhexyl acetate 12.76
    1,2,4-trichlorobenzene 13.35
    4-methylpyridine 29.69
    dibutyl ether 6.08
    2,6-dimethyl-4-heptanol 4.72
    DEF 67.63
    dimethyl isosorbide 98.2
    tetrachloroethylene 24.91
    eugenol 27.18
    triacetin 32.87
    span 80 28.95
    1,4-butanediol 17.63
    1,1-dichloroethane 18.71
    2-methyl-1-pentanol 11.89
    methyl formate 85.54
    2-methyl-1-butanol 13.14
    n-decane 0.36
    butyronitrile 14.83
    3,7-dimethyl-1-octanol 5.14
    1-chlorooctane 2.21
    1-chlorotetradecane 0.87
    n-nonane 0.31
    undecane 0.25
    tert-butylcyclohexane 0.44
    cyclooctane 0.16
    cyclopentanol 28.29
    tetrahydropyran 30.41
    tert-amyl methyl ether 14.63
    2,5,8-trioxanonane 54.88
    1-hexene 2.69
    2-isopropoxyethanol 40.75
    2,2,2-trifluoroethanol 33.65
    methyl butyrate 31.97

    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