Tomenin

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  • Identifiers

    CAS number
    28446-08-4

    Molecular formula
    C17H20O10

    SMILES
    COC1=C(C(=C2C=CC(=O)OC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 63.4%
    Vanilla 42.47%
    Sweet 33.36%
    Milky 29.52%
    Caramellic 26.11%
    Creamy 25.66%
    Phenolic 21.06%
    Dairy 20.83%
    Burnt 20.09%
    Savory 19.64%

     

    Flavor
    Bitter 71.45%
    Bland 33.1%
    Odorless 30.63%
    Sweet-like 26.46%
    Eugenol 20.89%
    Parsley 20.83%
    Cedarleaf 20.56%
    Very mild 20.47%
    Naphthalic 19.56%
    Fenugreek 19.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    6.54 (neutral)

    Molecular weight
    384.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1632°C

    Flash point

    • 251.84 ˚C est.

  • Synonyms

    • Tomenin
    • 28446-08-4
    • SCHEMBL30139834
    • CHEBI:191610
    • DTXSID601181798
    • 6,7-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
    • XT163804
    • 5-(I(2)-D-Glucopyranosyloxy)-6,7-dimethoxy-2H-1-benzopyran-2-one
    • 6,7-Dimethoxy-2-oxo-2H-1-benzopyran-5-yl beta-D-glucopyranoside
    • 28446-08-4

  • Applications

    Tomenin (CAS 28446-08-4) is used primarily as an intermediate in organic synthesis; it may act as a solvent or co-solvent in various formulations and production processes; it can serve as a processing aid or stabilizer in polymer and plastics formulations; and it may be included in cleaning formulations for household or industrial use. Actual applications depend on regulatory status, formulation constraints, and product-specific requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.84
    methanol 7.97
    isopropanol 2.08
    water 0.59
    ethyl acetate 0.33
    n-propanol 3.26
    acetone 1.28
    n-butanol 1.73
    acetonitrile 0.57
    DMF 33.14
    toluene 0.06
    isobutanol 1.25
    1,4-dioxane 2.78
    methyl acetate 0.83
    THF 4.78
    2-butanone 1.33
    n-pentanol 0.94
    sec-butanol 1.86
    n-hexane 0.02
    ethylene glycol 17.24
    NMP 46.03
    cyclohexane 0.04
    DMSO 107.0
    n-butyl acetate 0.34
    n-octanol 0.75
    chloroform 0.13
    n-propyl acetate 0.31
    acetic acid 18.51
    dichloromethane 0.29
    cyclohexanone 2.87
    propylene glycol 11.0
    isopropyl acetate 0.22
    DMAc 41.76
    2-ethoxyethanol 11.37
    isopentanol 0.99
    n-heptane 0.06
    ethyl formate 0.87
    1,2-dichloroethane 0.4
    n-hexanol 0.64
    2-methoxyethanol 30.25
    isobutyl acetate 0.15
    tetrachloromethane 0.05
    n-pentyl acetate 0.54
    transcutol 16.41
    n-heptanol 1.0
    ethylbenzene 0.05
    MIBK 0.36
    2-propoxyethanol 6.56
    tert-butanol 1.35
    MTBE 0.3
    2-butoxyethanol 4.97
    propionic acid 4.2
    o-xylene 0.1
    formic acid 49.61
    diethyl ether 0.37
    m-xylene 0.06
    p-xylene 0.07
    chlorobenzene 0.05
    dimethyl carbonate 1.55
    n-octane 0.04
    formamide 51.38
    cyclopentanone 4.42
    2-pentanone 0.61
    anisole 0.21
    cyclopentyl methyl ether 0.9
    gamma-butyrolactone 6.95
    1-methoxy-2-propanol 14.0
    pyridine 1.33
    3-pentanone 0.59
    furfural 6.84
    n-dodecane 0.03
    diethylene glycol 16.82
    diisopropyl ether 0.08
    tert-amyl alcohol 1.42
    acetylacetone 1.13
    n-hexadecane 0.03
    acetophenone 0.63
    methyl propionate 1.02
    isopentyl acetate 0.37
    trichloroethylene 0.51
    n-nonanol 0.82
    cyclohexanol 1.45
    benzyl alcohol 0.84
    2-ethylhexanol 0.39
    isooctanol 0.69
    dipropyl ether 0.51
    1,2-dichlorobenzene 0.08
    ethyl lactate 1.77
    propylene carbonate 1.76
    n-methylformamide 14.07
    2-pentanol 0.69
    n-pentane 0.03
    1-propoxy-2-propanol 3.58
    1-methoxy-2-propyl acetate 1.47
    2-(2-methoxypropoxy) propanol 5.4
    mesitylene 0.05
    ε-caprolactone 3.1
    p-cymene 0.12
    epichlorohydrin 3.97
    1,1,1-trichloroethane 0.07
    2-aminoethanol 14.88
    morpholine-4-carbaldehyde 26.83
    sulfolane 29.84
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 1.51
    n-hexyl acetate 0.71
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 7.38
    sec-butyl acetate 0.17
    tert-butyl acetate 0.35
    decalin 0.02
    glycerin 37.67
    diglyme 12.44
    acrylic acid 7.24
    isopropyl myristate 0.33
    n-butyric acid 2.13
    acetyl acetate 0.33
    di(2-ethylhexyl) phthalate 0.78
    ethyl propionate 0.32
    nitromethane 14.82
    1,2-diethoxyethane 1.2
    benzonitrile 0.33
    trioctyl phosphate 0.66
    1-bromopropane 0.13
    gamma-valerolactone 14.58
    n-decanol 0.6
    triethyl phosphate 0.67
    4-methyl-2-pentanol 0.31
    propionitrile 0.54
    vinylene carbonate 1.66
    1,1,2-trichlorotrifluoroethane 13.7
    DMS 0.95
    cumene 0.05
    2-octanol 0.5
    2-hexanone 0.47
    octyl acetate 0.59
    limonene 0.21
    1,2-dimethoxyethane 6.91
    ethyl orthosilicate 0.54
    tributyl phosphate 0.64
    diacetone alcohol 2.84
    N,N-dimethylaniline 0.35
    acrylonitrile 1.24
    aniline 0.46
    1,3-propanediol 13.16
    bromobenzene 0.03
    dibromomethane 0.14
    1,1,2,2-tetrachloroethane 0.58
    2-methyl-cyclohexyl acetate 0.59
    tetrabutyl urea 1.55
    diisobutyl methanol 0.26
    2-phenylethanol 0.76
    styrene 0.05
    dioctyl adipate 0.9
    dimethyl sulfate 5.9
    ethyl butyrate 0.44
    methyl lactate 6.61
    butyl lactate 1.66
    diethyl carbonate 0.38
    propanediol butyl ether 5.57
    triethyl orthoformate 0.72
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 2.17
    morpholine 7.13
    tert-butylamine 0.36
    n-dodecanol 0.41
    dimethoxymethane 7.35
    ethylene carbonate 1.19
    cyrene 8.5
    2-ethoxyethyl acetate 1.28
    2-ethylhexyl acetate 0.28
    1,2,4-trichlorobenzene 0.17
    4-methylpyridine 0.56
    dibutyl ether 0.37
    2,6-dimethyl-4-heptanol 0.26
    DEF 3.26
    dimethyl isosorbide 6.84
    tetrachloroethylene 0.49
    eugenol 2.48
    triacetin 1.95
    span 80 4.15
    1,4-butanediol 4.83
    1,1-dichloroethane 0.1
    2-methyl-1-pentanol 0.66
    methyl formate 6.87
    2-methyl-1-butanol 1.15
    n-decane 0.05
    butyronitrile 0.35
    3,7-dimethyl-1-octanol 0.46
    1-chlorooctane 0.15
    1-chlorotetradecane 0.07
    n-nonane 0.04
    undecane 0.04
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 2.65
    tetrahydropyran 1.18
    tert-amyl methyl ether 0.46
    2,5,8-trioxanonane 10.18
    1-hexene 0.05
    2-isopropoxyethanol 3.9
    2,2,2-trifluoroethanol 9.93
    methyl butyrate 0.56

    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