3H-4,8a-Propano-1H-2-benzopyran-1-one,8[2-(3-furanyl)ethyl]hexahydro-4-methyl-7-methylene

Overview IFRA Request a quote

  • Identifiers

    CAS number
    57459-42-4

    Molecular formula
    C21H26O3

    SMILES
    C[C@@]12CCC[C@@]3([C@@H]1CCC(=C)[C@H]3CC(=C)C4=COC=C4)C(=O)OC2

    Safety labels

  • Odor profile

    Fragrance
    Green 54.63%
    Woody 50.63%
    Fruity 46.85%
    Fresh 32.21%
    Herbal 31.87%
    Spicy 30.46%
    Floral 24.3%
    Mint 22.53%
    Jasmin 21.93%
    Balsamic 20.89%

     

    Flavor
    Bitter 61.13%
    Herbal 22.65%
    Cedarleaf 21.51%
    Lovage 20.89%
    Ripe apricot 19.81%
    Basil 19.69%
    Parsley 19.51%
    Red fruit 19.49%
    Outdoor 19.42%
    Heather 19.19%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    6.83 (neutral)

    Molecular weight
    326.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    498°C

    Flash point

    • 198.02 ˚C est.

  • Synonyms

    • 57459-42-4
    • DTXSID00972935
    • 3H-4,8a-Propano-1H-2-benzopyran-1-one,8[2-(3-furanyl)ethyl]hexahydro-4-methyl-7-methylene
    • 2-(3-furyl)allyl-methyl-methylene-[?]one
    • (1R,4aR,5R,8aR)-5-[2-(Furan-3-yl)prop-2-en-1-yl]-1-methyl-6-methylideneoctahydro-2H-1,4a-(methanooxymethano)naphthalen-9-one
    • 5-[2-(Furan-3-yl)prop-2-en-1-yl]-1-methyl-6-methylideneoctahydro-2H-1,4a-(methanooxymethano)naphthalen-9-one
    • 57459-42-4

  • Applications

    3H-4,8a-Propano-1H-2-benzopyran-1-one,8[2-(3-furanyl)ethyl]hexahydro-4-methyl-7-methylene (CAS 57459-42-4) is a hydrogenated coumarin-type core compound that is commonly evaluated as a synthetic intermediate and fragrance-related ingredient. In practical terms, it may be used as a fragrance ingredient or odorant in perfumery, as a flavor/aroma intermediate in flavor formulations, and as a cosmetic/personal care ingredient where it contributes scent or acts as a fixative. It can also serve as a synthetic intermediate in pharmaceutical development and other specialty chemical syntheses, and may function as a building block for specialty polymers, coatings, or inks. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 71.38
    methanol 98.4
    isopropanol 105.13
    water 0.06
    ethyl acetate 97.42
    n-propanol 96.16
    acetone 134.64
    n-butanol 128.23
    acetonitrile 37.01
    DMF 204.76
    toluene 235.63
    isobutanol 85.77
    1,4-dioxane 239.67
    methyl acetate 70.09
    THF 410.1
    2-butanone 141.81
    n-pentanol 44.09
    sec-butanol 40.65
    n-hexane 0.52
    ethylene glycol 9.13
    NMP 90.59
    cyclohexane 4.02
    DMSO 70.35
    n-butyl acetate 74.34
    n-octanol 14.52
    chloroform 392.31
    n-propyl acetate 60.13
    acetic acid 61.01
    dichloromethane 260.56
    cyclohexanone 234.68
    propylene glycol 11.95
    isopropyl acetate 93.66
    DMAc 160.95
    2-ethoxyethanol 90.27
    isopentanol 120.71
    n-heptane 0.74
    ethyl formate 60.01
    1,2-dichloroethane 160.83
    n-hexanol 52.37
    2-methoxyethanol 184.8
    isobutyl acetate 64.38
    tetrachloromethane 25.43
    n-pentyl acetate 58.85
    transcutol 332.93
    n-heptanol 30.63
    ethylbenzene 40.89
    MIBK 104.73
    2-propoxyethanol 151.92
    tert-butanol 82.99
    MTBE 38.26
    2-butoxyethanol 89.99
    propionic acid 44.04
    o-xylene 70.52
    formic acid 24.55
    diethyl ether 56.49
    m-xylene 107.29
    p-xylene 55.49
    chlorobenzene 154.05
    dimethyl carbonate 59.53
    n-octane 0.46
    formamide 41.52
    cyclopentanone 254.22
    2-pentanone 138.68
    anisole 82.81
    cyclopentyl methyl ether 114.54
    gamma-butyrolactone 172.26
    1-methoxy-2-propanol 162.51
    pyridine 282.95
    3-pentanone 88.86
    furfural 192.04
    n-dodecane 0.63
    diethylene glycol 110.55
    diisopropyl ether 16.64
    tert-amyl alcohol 34.77
    acetylacetone 140.36
    n-hexadecane 0.79
    acetophenone 95.84
    methyl propionate 81.66
    isopentyl acetate 88.26
    trichloroethylene 349.03
    n-nonanol 17.31
    cyclohexanol 79.08
    benzyl alcohol 110.53
    2-ethylhexanol 25.4
    isooctanol 29.81
    dipropyl ether 20.07
    1,2-dichlorobenzene 116.99
    ethyl lactate 38.97
    propylene carbonate 94.81
    n-methylformamide 79.84
    2-pentanol 53.71
    n-pentane 1.24
    1-propoxy-2-propanol 95.67
    1-methoxy-2-propyl acetate 122.53
    2-(2-methoxypropoxy) propanol 73.43
    mesitylene 44.35
    ε-caprolactone 135.73
    p-cymene 22.8
    epichlorohydrin 276.04
    1,1,1-trichloroethane 107.47
    2-aminoethanol 28.34
    morpholine-4-carbaldehyde 173.34
    sulfolane 130.89
    2,2,4-trimethylpentane 1.29
    2-methyltetrahydrofuran 112.67
    n-hexyl acetate 53.61
    isooctane 1.52
    2-(2-butoxyethoxy)ethanol 107.63
    sec-butyl acetate 52.22
    tert-butyl acetate 82.39
    decalin 2.16
    glycerin 30.97
    diglyme 196.01
    acrylic acid 43.71
    isopropyl myristate 24.42
    n-butyric acid 120.57
    acetyl acetate 69.88
    di(2-ethylhexyl) phthalate 39.82
    ethyl propionate 51.92
    nitromethane 90.35
    1,2-diethoxyethane 86.59
    benzonitrile 131.55
    trioctyl phosphate 24.32
    1-bromopropane 60.29
    gamma-valerolactone 314.62
    n-decanol 12.63
    triethyl phosphate 29.27
    4-methyl-2-pentanol 44.46
    propionitrile 85.57
    vinylene carbonate 110.97
    1,1,2-trichlorotrifluoroethane 124.02
    DMS 68.41
    cumene 24.84
    2-octanol 15.44
    2-hexanone 61.54
    octyl acetate 28.56
    limonene 22.33
    1,2-dimethoxyethane 142.61
    ethyl orthosilicate 28.44
    tributyl phosphate 26.08
    diacetone alcohol 101.18
    N,N-dimethylaniline 48.91
    acrylonitrile 109.71
    aniline 179.84
    1,3-propanediol 103.44
    bromobenzene 149.8
    dibromomethane 137.92
    1,1,2,2-tetrachloroethane 238.18
    2-methyl-cyclohexyl acetate 51.14
    tetrabutyl urea 36.19
    diisobutyl methanol 19.8
    2-phenylethanol 102.76
    styrene 52.45
    dioctyl adipate 39.37
    dimethyl sulfate 61.47
    ethyl butyrate 48.25
    methyl lactate 55.6
    butyl lactate 55.42
    diethyl carbonate 35.47
    propanediol butyl ether 55.68
    triethyl orthoformate 40.18
    p-tert-butyltoluene 20.42
    methyl 4-tert-butylbenzoate 76.5
    morpholine 233.06
    tert-butylamine 31.79
    n-dodecanol 9.4
    dimethoxymethane 214.01
    ethylene carbonate 99.57
    cyrene 83.55
    2-ethoxyethyl acetate 108.85
    2-ethylhexyl acetate 61.77
    1,2,4-trichlorobenzene 127.14
    4-methylpyridine 277.45
    dibutyl ether 16.09
    2,6-dimethyl-4-heptanol 19.8
    DEF 84.81
    dimethyl isosorbide 123.63
    tetrachloroethylene 152.46
    eugenol 82.63
    triacetin 67.75
    span 80 56.05
    1,4-butanediol 27.05
    1,1-dichloroethane 140.05
    2-methyl-1-pentanol 43.6
    methyl formate 61.98
    2-methyl-1-butanol 68.49
    n-decane 1.0
    butyronitrile 93.74
    3,7-dimethyl-1-octanol 22.86
    1-chlorooctane 7.94
    1-chlorotetradecane 3.59
    n-nonane 0.69
    undecane 0.77
    tert-butylcyclohexane 1.8
    cyclooctane 1.29
    cyclopentanol 66.63
    tetrahydropyran 190.44
    tert-amyl methyl ether 24.15
    2,5,8-trioxanonane 118.0
    1-hexene 5.01
    2-isopropoxyethanol 68.38
    2,2,2-trifluoroethanol 27.59
    methyl butyrate 66.16

    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