(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(2S,6S,7aR)-2,4,5,6,7,7a-Hexahydro-6-hydroxy-4,4,7a-trimethyl-2-benzofuranyl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethyl-2,4,6,8,10,12,14,16-octadecaoctaen-1-one

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  • Identifiers

    CAS number
    104012-89-7

    Molecular formula
    C40H56O4

    SMILES
    C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\[C@@H]1C=C2[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 59.09%
    Fruity 50.49%
    Floral 44.21%
    Sweet 42.67%
    Berry 37.97%
    Tropical 33.95%
    Powdery 32.51%
    Balsamic 31.77%
    Sandalwood 29.69%
    Spicy 25.82%

     

    Flavor
    Bitter 27.76%
    Oriental 21.97%
    Balsam 21.48%
    Herbal 20.82%
    Basil 19.85%
    Heather 19.37%
    Low 19.33%
    Mouldy 19.23%
    Ocimene 19.14%
    Spicy 19.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.7

    pKa est.
    2.0 (strong acid)

    Molecular weight
    600.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    1134°C

    Flash point

    • 228.6 ˚C est.

  • Synonyms

    • DTXSID301098180
    • (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(2S,6S,7aR)-2,4,5,6,7,7a-Hexahydro-6-hydroxy-4,4,7a-trimethyl-2-benzofuranyl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethyl-2,4,6,8,10,12,14,16-octadecaoctaen-1-one
    • 104012-89-7
    • 104012-89-7

  • Applications

    Chemical name: (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(2S,6S,7aR)-2,4,5,6,7,7a-Hexahydro-6-hydroxy-4,4,7a-trimethyl-2-benzofuranyl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethyl-2,4,6,8,10,12,14,16-octadecaoctaen-1-one; CAS number: 104012-89-7. The compound is a chiral polyene ketone often considered as an intermediate and fragrance-related ingredient in fragrance chemistry; in perfumery it may serve as a scent component, note modifier, or potential fixative, leveraging its conjugated backbone and benzofuran and cyclopentyl moieties to contribute distinctive aroma characteristics; in cosmetics and personal care it is commonly evaluated as a fragrance ingredient or cosmetic intermediate; in household products it can act as a fragrance additive to impart lasting odour; in industrial manufacturing it is used as an intermediate for synthesizing more complex fragrance-related compounds; in coatings and inks it may be employed as a fragrance additive or processing aid where odour management is desired; regulatory status and exact use depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.19
    methanol 4.29
    isopropanol 1.15
    water 0.0
    ethyl acetate 6.35
    n-propanol 5.51
    acetone 4.7
    n-butanol 4.91
    acetonitrile 1.36
    DMF 19.39
    toluene 5.69
    isobutanol 2.56
    1,4-dioxane 14.16
    methyl acetate 4.09
    THF 49.26
    2-butanone 10.33
    n-pentanol 6.06
    sec-butanol 2.53
    n-hexane 0.54
    ethylene glycol 0.17
    NMP 44.26
    cyclohexane 0.41
    DMSO 9.46
    n-butyl acetate 7.91
    n-octanol 4.16
    chloroform 42.04
    n-propyl acetate 7.4
    acetic acid 6.1
    dichloromethane 26.46
    cyclohexanone 18.42
    propylene glycol 0.6
    isopropyl acetate 5.06
    DMAc 37.68
    2-ethoxyethanol 12.35
    isopentanol 3.38
    n-heptane 0.45
    ethyl formate 4.44
    1,2-dichloroethane 9.13
    n-hexanol 6.01
    2-methoxyethanol 10.29
    isobutyl acetate 6.36
    tetrachloromethane 3.28
    n-pentyl acetate 10.71
    transcutol 38.41
    n-heptanol 5.92
    ethylbenzene 3.83
    MIBK 6.6
    2-propoxyethanol 24.07
    tert-butanol 1.11
    MTBE 3.78
    2-butoxyethanol 20.31
    propionic acid 3.65
    o-xylene 2.87
    formic acid 2.29
    diethyl ether 5.58
    m-xylene 3.33
    p-xylene 3.9
    chlorobenzene 8.01
    dimethyl carbonate 3.81
    n-octane 0.16
    formamide 2.7
    cyclopentanone 23.84
    2-pentanone 9.34
    anisole 11.06
    cyclopentyl methyl ether 12.86
    gamma-butyrolactone 23.9
    1-methoxy-2-propanol 10.18
    pyridine 21.5
    3-pentanone 8.07
    furfural 21.91
    n-dodecane 0.11
    diethylene glycol 5.03
    diisopropyl ether 1.23
    tert-amyl alcohol 2.61
    acetylacetone 8.46
    n-hexadecane 0.13
    acetophenone 11.71
    methyl propionate 7.69
    isopentyl acetate 8.69
    trichloroethylene 31.62
    n-nonanol 5.2
    cyclohexanol 2.68
    benzyl alcohol 7.14
    2-ethylhexanol 4.46
    isooctanol 4.85
    dipropyl ether 6.81
    1,2-dichlorobenzene 8.84
    ethyl lactate 4.7
    propylene carbonate 10.73
    n-methylformamide 6.52
    2-pentanol 2.0
    n-pentane 0.32
    1-propoxy-2-propanol 14.63
    1-methoxy-2-propyl acetate 13.91
    2-(2-methoxypropoxy) propanol 17.87
    mesitylene 1.52
    ε-caprolactone 21.94
    p-cymene 2.24
    epichlorohydrin 34.81
    1,1,1-trichloroethane 7.31
    2-aminoethanol 1.36
    morpholine-4-carbaldehyde 36.06
    sulfolane 29.81
    2,2,4-trimethylpentane 0.29
    2-methyltetrahydrofuran 18.7
    n-hexyl acetate 13.12
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 21.75
    sec-butyl acetate 5.79
    tert-butyl acetate 5.97
    decalin 0.49
    glycerin 1.3
    diglyme 39.56
    acrylic acid 3.3
    isopropyl myristate 3.8
    n-butyric acid 8.55
    acetyl acetate 3.79
    di(2-ethylhexyl) phthalate 6.66
    ethyl propionate 7.61
    nitromethane 9.52
    1,2-diethoxyethane 10.91
    benzonitrile 5.07
    trioctyl phosphate 3.86
    1-bromopropane 7.62
    gamma-valerolactone 50.95
    n-decanol 2.74
    triethyl phosphate 5.04
    4-methyl-2-pentanol 1.81
    propionitrile 2.62
    vinylene carbonate 12.24
    1,1,2-trichlorotrifluoroethane 22.31
    DMS 6.06
    cumene 2.51
    2-octanol 2.68
    2-hexanone 11.02
    octyl acetate 5.68
    limonene 3.09
    1,2-dimethoxyethane 22.19
    ethyl orthosilicate 5.67
    tributyl phosphate 4.09
    diacetone alcohol 7.39
    N,N-dimethylaniline 8.94
    acrylonitrile 3.35
    aniline 5.45
    1,3-propanediol 2.47
    bromobenzene 9.36
    dibromomethane 15.42
    1,1,2,2-tetrachloroethane 22.73
    2-methyl-cyclohexyl acetate 10.8
    tetrabutyl urea 7.26
    diisobutyl methanol 1.77
    2-phenylethanol 9.82
    styrene 4.24
    dioctyl adipate 8.25
    dimethyl sulfate 7.93
    ethyl butyrate 8.85
    methyl lactate 4.46
    butyl lactate 9.55
    diethyl carbonate 4.42
    propanediol butyl ether 10.02
    triethyl orthoformate 8.71
    p-tert-butyltoluene 2.06
    methyl 4-tert-butylbenzoate 14.67
    morpholine 23.0
    tert-butylamine 0.66
    n-dodecanol 1.46
    dimethoxymethane 14.63
    ethylene carbonate 8.0
    cyrene 20.27
    2-ethoxyethyl acetate 15.9
    2-ethylhexyl acetate 8.26
    1,2,4-trichlorobenzene 12.03
    4-methylpyridine 14.84
    dibutyl ether 4.76
    2,6-dimethyl-4-heptanol 1.77
    DEF 13.89
    dimethyl isosorbide 32.68
    tetrachloroethylene 13.08
    eugenol 16.32
    triacetin 12.28
    span 80 14.18
    1,4-butanediol 1.16
    1,1-dichloroethane 6.09
    2-methyl-1-pentanol 5.89
    methyl formate 4.27
    2-methyl-1-butanol 4.47
    n-decane 0.31
    butyronitrile 3.56
    3,7-dimethyl-1-octanol 3.75
    1-chlorooctane 2.49
    1-chlorotetradecane 0.57
    n-nonane 0.25
    undecane 0.17
    tert-butylcyclohexane 0.43
    cyclooctane 0.21
    cyclopentanol 3.27
    tetrahydropyran 14.46
    tert-amyl methyl ether 5.07
    2,5,8-trioxanonane 23.35
    1-hexene 2.91
    2-isopropoxyethanol 9.27
    2,2,2-trifluoroethanol 1.88
    methyl butyrate 9.94

    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