Heterophylol

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  • Identifiers

    CAS number
    152841-81-1

    Molecular formula
    C26H32O4

    SMILES
    CC(=CCC1=C(C=C(C2=C1CC3C(C2)C4=C(C=C(C=C4)O)OC3(C)C)OC)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 51.79%
    Woody 42.67%
    Sweet 42.04%
    Phenolic 37.47%
    Musk 32.43%
    Balsamic 29.06%
    Dry 29.04%
    Amber 28.86%
    Powdery 28.47%
    Leathery 27.06%

     

    Flavor
    Bitter 72.19%
    Parsley 21.13%
    Camphor 20.92%
    Cedarleaf 20.65%
    Lovage 19.61%
    Ripe apricot 19.49%
    Woody 19.44%
    Heather 19.31%
    Eugenol 19.3%
    Red fruit 19.13%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.1

    pKa est.
    8.47 (weak base)

    Molecular weight
    408.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    800°C

    Melting point expt.

    • 217 - 218 °C

    Flash point

    • 207.88 ˚C est.

  • Synonyms

    • Heterophylol
    • SCHEMBL29618965
    • CHEBI:176014
    • DTXSID301107820
    • 152841-81-1
    • 6a,7,12,12a-Tetrahydro-9,11-dimethoxy-6,6-dimethyl-8-(3-methyl-2-buten-1-yl)-6H-benzo[b]naphtho[2,3-d]pyran-3-ol
    • 6a,7,12,12a-Tetrahydro-9,11-dimethoxy-6,6-dimethyl-8-(3-methyl-2-butenyl)-6H-benzo[b]naphtho[2,3-D]pyran-3-ol, 9CI
    • 9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol
    • 152841-81-1

  • Applications

    Heterophylol (CAS 152841-81-1) is primarily used as an aroma/odorant ingredient in perfumery and flavor applications. It may be employed as a fragrance component in cosmetics and personal care products, and it can function as a scent in household formulations. As an organic synthesis intermediate, it is sometimes pursued in industrial manufacturing. In some cases it is evaluated for incorporation into coatings and inks as a fragrance or odorant additive, subject to formulation and regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.49
    methanol 9.93
    isopropanol 18.14
    water 0.01
    ethyl acetate 73.83
    n-propanol 29.38
    acetone 51.62
    n-butanol 33.52
    acetonitrile 21.44
    DMF 53.26
    toluene 68.05
    isobutanol 25.98
    1,4-dioxane 136.31
    methyl acetate 54.18
    THF 180.55
    2-butanone 75.66
    n-pentanol 33.09
    sec-butanol 19.32
    n-hexane 3.22
    ethylene glycol 2.53
    NMP 85.5
    cyclohexane 8.4
    DMSO 52.83
    n-butyl acetate 73.25
    n-octanol 19.26
    chloroform 387.73
    n-propyl acetate 60.32
    acetic acid 39.78
    dichloromethane 256.1
    cyclohexanone 120.87
    propylene glycol 5.39
    isopropyl acetate 58.68
    DMAc 142.65
    2-ethoxyethanol 60.51
    isopentanol 35.1
    n-heptane 2.96
    ethyl formate 31.15
    1,2-dichloroethane 136.51
    n-hexanol 40.76
    2-methoxyethanol 49.66
    isobutyl acetate 58.88
    tetrachloromethane 31.26
    n-pentyl acetate 61.71
    transcutol 217.53
    n-heptanol 25.65
    ethylbenzene 29.66
    MIBK 52.52
    2-propoxyethanol 96.73
    tert-butanol 22.04
    MTBE 41.34
    2-butoxyethanol 68.82
    propionic acid 28.16
    o-xylene 32.66
    formic acid 7.63
    diethyl ether 60.29
    m-xylene 37.5
    p-xylene 39.13
    chlorobenzene 85.8
    dimethyl carbonate 41.08
    n-octane 1.28
    formamide 11.71
    cyclopentanone 113.88
    2-pentanone 66.49
    anisole 62.72
    cyclopentyl methyl ether 83.07
    gamma-butyrolactone 98.93
    1-methoxy-2-propanol 50.13
    pyridine 108.68
    3-pentanone 70.44
    furfural 98.25
    n-dodecane 1.37
    diethylene glycol 45.37
    diisopropyl ether 20.58
    tert-amyl alcohol 21.23
    acetylacetone 76.39
    n-hexadecane 1.69
    acetophenone 65.71
    methyl propionate 64.71
    isopentyl acetate 78.62
    trichloroethylene 289.69
    n-nonanol 22.99
    cyclohexanol 38.33
    benzyl alcohol 50.44
    2-ethylhexanol 32.12
    isooctanol 24.33
    dipropyl ether 41.74
    1,2-dichlorobenzene 81.62
    ethyl lactate 32.64
    propylene carbonate 60.14
    n-methylformamide 19.69
    2-pentanol 20.36
    n-pentane 3.11
    1-propoxy-2-propanol 66.04
    1-methoxy-2-propyl acetate 104.25
    2-(2-methoxypropoxy) propanol 68.11
    mesitylene 19.57
    ε-caprolactone 106.48
    p-cymene 21.44
    epichlorohydrin 172.49
    1,1,1-trichloroethane 115.52
    2-aminoethanol 8.57
    morpholine-4-carbaldehyde 127.12
    sulfolane 102.96
    2,2,4-trimethylpentane 2.71
    2-methyltetrahydrofuran 101.62
    n-hexyl acetate 66.18
    isooctane 1.96
    2-(2-butoxyethoxy)ethanol 86.03
    sec-butyl acetate 52.51
    tert-butyl acetate 59.97
    decalin 5.03
    glycerin 11.37
    diglyme 161.55
    acrylic acid 24.73
    isopropyl myristate 30.0
    n-butyric acid 51.21
    acetyl acetate 60.34
    di(2-ethylhexyl) phthalate 37.9
    ethyl propionate 55.57
    nitromethane 58.65
    1,2-diethoxyethane 91.92
    benzonitrile 54.34
    trioctyl phosphate 24.92
    1-bromopropane 79.77
    gamma-valerolactone 173.43
    n-decanol 16.44
    triethyl phosphate 41.18
    4-methyl-2-pentanol 18.95
    propionitrile 34.26
    vinylene carbonate 70.1
    1,1,2-trichlorotrifluoroethane 121.04
    DMS 68.52
    cumene 21.05
    2-octanol 14.87
    2-hexanone 60.99
    octyl acetate 37.46
    limonene 25.83
    1,2-dimethoxyethane 106.35
    ethyl orthosilicate 43.1
    tributyl phosphate 29.17
    diacetone alcohol 52.97
    N,N-dimethylaniline 43.32
    acrylonitrile 34.51
    aniline 59.44
    1,3-propanediol 21.56
    bromobenzene 102.1
    dibromomethane 170.73
    1,1,2,2-tetrachloroethane 232.85
    2-methyl-cyclohexyl acetate 62.79
    tetrabutyl urea 37.94
    diisobutyl methanol 17.91
    2-phenylethanol 63.38
    styrene 35.69
    dioctyl adipate 50.68
    dimethyl sulfate 54.05
    ethyl butyrate 58.98
    methyl lactate 29.57
    butyl lactate 45.61
    diethyl carbonate 46.51
    propanediol butyl ether 38.41
    triethyl orthoformate 60.36
    p-tert-butyltoluene 19.24
    methyl 4-tert-butylbenzoate 63.98
    morpholine 131.62
    tert-butylamine 13.09
    n-dodecanol 12.01
    dimethoxymethane 82.58
    ethylene carbonate 63.17
    cyrene 67.47
    2-ethoxyethyl acetate 101.16
    2-ethylhexyl acetate 70.33
    1,2,4-trichlorobenzene 100.41
    4-methylpyridine 102.8
    dibutyl ether 28.88
    2,6-dimethyl-4-heptanol 17.91
    DEF 70.98
    dimethyl isosorbide 117.13
    tetrachloroethylene 127.78
    eugenol 60.35
    triacetin 76.55
    span 80 52.61
    1,4-butanediol 10.46
    1,1-dichloroethane 110.75
    2-methyl-1-pentanol 37.84
    methyl formate 18.41
    2-methyl-1-butanol 33.5
    n-decane 2.6
    butyronitrile 38.26
    3,7-dimethyl-1-octanol 24.32
    1-chlorooctane 15.35
    1-chlorotetradecane 6.32
    n-nonane 1.99
    undecane 1.79
    tert-butylcyclohexane 4.06
    cyclooctane 2.97
    cyclopentanol 29.51
    tetrahydropyran 121.87
    tert-amyl methyl ether 36.3
    2,5,8-trioxanonane 116.09
    1-hexene 15.52
    2-isopropoxyethanol 55.75
    2,2,2-trifluoroethanol 15.45
    methyl butyrate 59.58

    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