Isomammein

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  • Identifiers

    CAS number
    478-67-1

    Molecular formula
    C22H28O5

    SMILES
    CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC=C(C)C)O)C(=O)CC(C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 41.5%
    Herbal 40.59%
    Spicy 35.57%
    Woody 35.0%
    Dry 30.03%
    Phenolic 29.53%
    Animal 26.64%
    Mint 24.4%
    Odorless 22.86%
    Warm 20.44%

     

    Flavor
    Bitter 70.73%
    Herbal 23.87%
    Bland 20.78%
    Cedarleaf 20.54%
    Parsley 20.19%
    Lovage 20.09%
    Odorless 19.96%
    Heather 19.54%
    Green pepper 19.3%
    Genet 19.24%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    8.46 (weak base)

    Molecular weight
    372.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    578°C

    Melting point expt.

    • 109 °C

    Flash point

    • 208.16 ˚C est.

  • Synonyms

    • Isomammein
    • Mammea B/AA
    • 478-67-1
    • CHEMBL1689181
    • CHEBI:69986
    • Coumarin, 5,7-dihydroxy-6-isovaleryl-8-(3-methyl-2-butenyl)-4-propyl-
    • 4-Propyl-5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one
    • 5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
    • 2H-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-propyl-
    • 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-propyl-2H-benzopyran-2-one
    • 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(3-methylbutanoyl)-4-propyl-2H-chromen-2-one
    • DTXSID20197284
    • BDBM50483568
    • 5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)-4-propyl-2H-chromen-2-one
    • Q27138330
    • 5,7-Dihydroxy-6-isovaleryl-8-(3-methyl-2-butenyl)-4-propylcoumarin, 8CI
    • 5,7-Dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-en-1-yl)-4-propyl-2H-1-benzopyran-2-one
    • 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9CI
    • 478-67-1

  • Applications

    Isomammein (CAS 478-67-1) is primarily used as an intermediate in organic synthesis, serving as a building block for the preparation of more complex fine chemicals. In industrial manufacturing, it may function as a solvent or processing aid in formulation workflows; it is occasionally employed as a precursor in dye and pigment chemistry and in the development of specialty polymers and plastics. In pharmaceutical R&D, it is evaluated as a chemical intermediate for the synthesis of active compounds and related intermediates. It may also be used in research settings as a starting material for material science applications and as a scaffold for new chemistries.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 79.39
    methanol 75.04
    isopropanol 56.91
    water 0.09
    ethyl acetate 43.44
    n-propanol 73.79
    acetone 118.16
    n-butanol 55.37
    acetonitrile 38.51
    DMF 576.04
    toluene 15.26
    isobutanol 55.57
    1,4-dioxane 89.86
    methyl acetate 76.29
    THF 365.64
    2-butanone 96.72
    n-pentanol 43.95
    sec-butanol 50.94
    n-hexane 0.51
    ethylene glycol 67.48
    NMP 871.63
    cyclohexane 0.58
    DMSO 501.74
    n-butyl acetate 43.45
    n-octanol 10.14
    chloroform 88.52
    n-propyl acetate 41.17
    acetic acid 254.03
    dichloromethane 103.64
    cyclohexanone 165.45
    propylene glycol 153.57
    isopropyl acetate 34.16
    DMAc 455.52
    2-ethoxyethanol 125.07
    isopentanol 48.95
    n-heptane 0.32
    ethyl formate 44.63
    1,2-dichloroethane 83.55
    n-hexanol 28.28
    2-methoxyethanol 345.3
    isobutyl acetate 33.69
    tetrachloromethane 6.93
    n-pentyl acetate 38.7
    transcutol 345.8
    n-heptanol 17.53
    ethylbenzene 6.45
    MIBK 42.29
    2-propoxyethanol 160.07
    tert-butanol 56.19
    MTBE 20.6
    2-butoxyethanol 86.09
    propionic acid 129.11
    o-xylene 8.65
    formic acid 98.89
    diethyl ether 11.91
    m-xylene 10.75
    p-xylene 10.8
    chlorobenzene 34.46
    dimethyl carbonate 71.73
    n-octane 0.18
    formamide 135.58
    cyclopentanone 351.4
    2-pentanone 65.62
    anisole 23.96
    cyclopentyl methyl ether 65.88
    gamma-butyrolactone 442.34
    1-methoxy-2-propanol 284.01
    pyridine 123.7
    3-pentanone 41.39
    furfural 294.38
    n-dodecane 0.22
    diethylene glycol 184.04
    diisopropyl ether 3.63
    tert-amyl alcohol 48.42
    acetylacetone 120.68
    n-hexadecane 0.26
    acetophenone 49.89
    methyl propionate 81.67
    isopentyl acetate 49.67
    trichloroethylene 220.1
    n-nonanol 10.9
    cyclohexanol 47.8
    benzyl alcohol 59.89
    2-ethylhexanol 15.43
    isooctanol 15.65
    dipropyl ether 9.87
    1,2-dichlorobenzene 32.68
    ethyl lactate 53.23
    propylene carbonate 189.12
    n-methylformamide 197.8
    2-pentanol 27.63
    n-pentane 0.44
    1-propoxy-2-propanol 100.86
    1-methoxy-2-propyl acetate 98.48
    2-(2-methoxypropoxy) propanol 101.57
    mesitylene 5.08
    ε-caprolactone 174.77
    p-cymene 5.81
    epichlorohydrin 452.85
    1,1,1-trichloroethane 52.27
    2-aminoethanol 123.44
    morpholine-4-carbaldehyde 528.42
    sulfolane 797.38
    2,2,4-trimethylpentane 0.6
    2-methyltetrahydrofuran 129.13
    n-hexyl acetate 39.82
    isooctane 0.37
    2-(2-butoxyethoxy)ethanol 146.76
    sec-butyl acetate 26.2
    tert-butyl acetate 48.62
    decalin 0.84
    glycerin 266.78
    diglyme 187.04
    acrylic acid 154.29
    isopropyl myristate 12.81
    n-butyric acid 128.69
    acetyl acetate 37.11
    di(2-ethylhexyl) phthalate 36.84
    ethyl propionate 35.39
    nitromethane 299.97
    1,2-diethoxyethane 37.34
    benzonitrile 47.81
    trioctyl phosphate 22.66
    1-bromopropane 22.29
    gamma-valerolactone 605.72
    n-decanol 7.8
    triethyl phosphate 22.1
    4-methyl-2-pentanol 18.72
    propionitrile 37.69
    vinylene carbonate 139.56
    1,1,2-trichlorotrifluoroethane 349.41
    DMS 76.59
    cumene 5.52
    2-octanol 9.41
    2-hexanone 45.64
    octyl acetate 21.18
    limonene 7.72
    1,2-dimethoxyethane 118.77
    ethyl orthosilicate 19.67
    tributyl phosphate 26.97
    diacetone alcohol 143.06
    N,N-dimethylaniline 23.64
    acrylonitrile 71.18
    aniline 53.28
    1,3-propanediol 170.61
    bromobenzene 25.27
    dibromomethane 47.2
    1,1,2,2-tetrachloroethane 147.87
    2-methyl-cyclohexyl acetate 39.64
    tetrabutyl urea 41.72
    diisobutyl methanol 9.25
    2-phenylethanol 53.96
    styrene 8.02
    dioctyl adipate 35.38
    dimethyl sulfate 187.48
    ethyl butyrate 27.29
    methyl lactate 137.51
    butyl lactate 67.05
    diethyl carbonate 21.27
    propanediol butyl ether 115.91
    triethyl orthoformate 24.97
    p-tert-butyltoluene 6.02
    methyl 4-tert-butylbenzoate 71.31
    morpholine 200.24
    tert-butylamine 17.78
    n-dodecanol 5.33
    dimethoxymethane 182.03
    ethylene carbonate 103.63
    cyrene 165.97
    2-ethoxyethyl acetate 76.76
    2-ethylhexyl acetate 33.93
    1,2,4-trichlorobenzene 59.06
    4-methylpyridine 108.52
    dibutyl ether 6.73
    2,6-dimethyl-4-heptanol 9.25
    DEF 102.36
    dimethyl isosorbide 196.14
    tetrachloroethylene 64.71
    eugenol 83.33
    triacetin 75.43
    span 80 100.23
    1,4-butanediol 61.03
    1,1-dichloroethane 54.08
    2-methyl-1-pentanol 42.98
    methyl formate 136.57
    2-methyl-1-butanol 52.16
    n-decane 0.3
    butyronitrile 34.55
    3,7-dimethyl-1-octanol 13.72
    1-chlorooctane 3.09
    1-chlorotetradecane 1.43
    n-nonane 0.23
    undecane 0.26
    tert-butylcyclohexane 0.82
    cyclooctane 0.21
    cyclopentanol 98.87
    tetrahydropyran 55.54
    tert-amyl methyl ether 18.77
    2,5,8-trioxanonane 135.8
    1-hexene 3.75
    2-isopropoxyethanol 77.23
    2,2,2-trifluoroethanol 83.22
    methyl butyrate 53.94

    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