(5Z)-5-((2E,4E,6E,8E)-11-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene)-3-(2-((1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl)-2(5H)-furanone

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  • Identifiers

    CAS number
    120416-68-4

    Molecular formula
    C37H48O6

    SMILES
    CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C=C/C=C(\C)/C=C\2/C=C(C(=O)O2)/C=C/[C@@]3([C@](C[C@H](CC3(C)C)O)(C)O)O)/C

    Safety labels

  • Odor profile

    Fragrance
    Woody 46.55%
    Sweet 37.01%
    Floral 32.42%
    Spicy 32.22%
    Fruity 29.35%
    Fresh 26.97%
    Powdery 24.98%
    Warm 22.97%
    Citrus 22.79%
    Balsamic 22.47%

     

    Flavor
    Bitter 62.79%
    Oriental 19.46%
    Basil 19.42%
    Cedarleaf 19.35%
    Odorless 19.19%
    Nitrile 19.1%
    Heather 19.03%
    Lovage 18.9%
    Broom 18.73%
    Genet 18.48%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.3

    pKa est.
    3.86 (weak acid)

    Molecular weight
    588.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2903°C

    Flash point

    • 287.13 ˚C est.

  • Synonyms

    • (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene]-3-[2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]-2(5H)-furanone
    • 120416-68-4
    • (5Z)-5-((2E,4E,6E,8E)-11-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene)-3-(2-((1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl)-2(5H)-furanone
    • RefChem:209673
    • SCHEMBL29934401
    • DTXSID301098261
    • Q63398005
    • 120416-68-4

  • Applications

    Chemical name: (5Z)-5-((2E,4E,6E,8E)-11-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene)-3-(2-((1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl)-2(5H)-furanone; CAS number: 120416-68-4. This compound is primarily used as a specialized fragrance ingredient and odorant, contributing distinctive notes in perfumery and cosmetics and potentially functioning as a fixative under formulation constraints; it may be employed in household fragrances as a premium aroma component. It is often evaluated as a chiral building block or intermediate for fine-chemical synthesis, including pharmaceutical and agrochemical manufacturing. In addition, it can serve as a specialty monomer or additive in coatings, inks, and polymer formulations, with applications in industrial manufacturing, all subject to regulatory limits and formulation guidelines.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.31
    methanol 42.56
    isopropanol 1.19
    water 0.02
    ethyl acetate 3.19
    n-propanol 7.14
    acetone 4.76
    n-butanol 4.16
    acetonitrile 1.42
    DMF 59.47
    toluene 1.34
    isobutanol 2.29
    1,4-dioxane 8.88
    methyl acetate 3.87
    THF 30.37
    2-butanone 6.79
    n-pentanol 3.71
    sec-butanol 1.96
    n-hexane 0.08
    ethylene glycol 1.77
    NMP 79.68
    cyclohexane 0.05
    DMSO 26.58
    n-butyl acetate 2.53
    n-octanol 1.69
    chloroform 16.65
    n-propyl acetate 2.84
    acetic acid 18.95
    dichloromethane 17.08
    cyclohexanone 9.64
    propylene glycol 4.3
    isopropyl acetate 1.63
    DMAc 52.86
    2-ethoxyethanol 19.55
    isopentanol 1.96
    n-heptane 0.07
    ethyl formate 5.84
    1,2-dichloroethane 5.14
    n-hexanol 2.59
    2-methoxyethanol 37.55
    isobutyl acetate 1.72
    tetrachloromethane 0.9
    n-pentyl acetate 3.65
    transcutol 31.38
    n-heptanol 2.74
    ethylbenzene 0.61
    MIBK 2.29
    2-propoxyethanol 25.82
    tert-butanol 0.78
    MTBE 0.99
    2-butoxyethanol 16.62
    propionic acid 6.97
    o-xylene 0.66
    formic acid 25.92
    diethyl ether 1.98
    m-xylene 0.73
    p-xylene 0.56
    chlorobenzene 2.29
    dimethyl carbonate 6.17
    n-octane 0.03
    formamide 21.93
    cyclopentanone 19.31
    2-pentanone 4.38
    anisole 3.76
    cyclopentyl methyl ether 5.05
    gamma-butyrolactone 27.13
    1-methoxy-2-propanol 21.65
    pyridine 12.32
    3-pentanone 3.7
    furfural 36.58
    n-dodecane 0.02
    diethylene glycol 13.37
    diisopropyl ether 0.23
    tert-amyl alcohol 1.58
    acetylacetone 6.13
    n-hexadecane 0.02
    acetophenone 5.44
    methyl propionate 6.18
    isopentyl acetate 2.31
    trichloroethylene 19.87
    n-nonanol 1.74
    cyclohexanol 1.49
    benzyl alcohol 5.07
    2-ethylhexanol 1.29
    isooctanol 1.81
    dipropyl ether 1.7
    1,2-dichlorobenzene 2.72
    ethyl lactate 4.45
    propylene carbonate 9.71
    n-methylformamide 31.69
    2-pentanol 1.11
    n-pentane 0.06
    1-propoxy-2-propanol 10.95
    1-methoxy-2-propyl acetate 7.42
    2-(2-methoxypropoxy) propanol 11.01
    mesitylene 0.28
    ε-caprolactone 12.53
    p-cymene 0.43
    epichlorohydrin 35.38
    1,1,1-trichloroethane 2.01
    2-aminoethanol 8.26
    morpholine-4-carbaldehyde 60.47
    sulfolane 46.13
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 7.48
    n-hexyl acetate 4.33
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 14.87
    sec-butyl acetate 1.49
    tert-butyl acetate 2.12
    decalin 0.05
    glycerin 12.04
    diglyme 29.44
    acrylic acid 10.42
    isopropyl myristate 0.79
    n-butyric acid 8.17
    acetyl acetate 2.25
    di(2-ethylhexyl) phthalate 2.78
    ethyl propionate 2.85
    nitromethane 28.39
    1,2-diethoxyethane 3.57
    benzonitrile 2.6
    trioctyl phosphate 1.52
    1-bromopropane 2.05
    gamma-valerolactone 63.59
    n-decanol 0.85
    triethyl phosphate 1.79
    4-methyl-2-pentanol 0.69
    propionitrile 1.96
    vinylene carbonate 13.2
    1,1,2-trichlorotrifluoroethane 45.89
    DMS 3.64
    cumene 0.4
    2-octanol 0.95
    2-hexanone 3.75
    octyl acetate 1.65
    limonene 0.61
    1,2-dimethoxyethane 19.41
    ethyl orthosilicate 1.74
    tributyl phosphate 1.45
    diacetone alcohol 5.78
    N,N-dimethylaniline 3.12
    acrylonitrile 4.27
    aniline 3.06
    1,3-propanediol 8.77
    bromobenzene 1.89
    dibromomethane 6.14
    1,1,2,2-tetrachloroethane 11.74
    2-methyl-cyclohexyl acetate 3.08
    tetrabutyl urea 2.54
    diisobutyl methanol 0.42
    2-phenylethanol 4.82
    styrene 0.75
    dioctyl adipate 2.7
    dimethyl sulfate 14.3
    ethyl butyrate 2.45
    methyl lactate 10.74
    butyl lactate 6.23
    diethyl carbonate 1.45
    propanediol butyl ether 12.51
    triethyl orthoformate 2.53
    p-tert-butyltoluene 0.39
    methyl 4-tert-butylbenzoate 8.13
    morpholine 17.19
    tert-butylamine 0.29
    n-dodecanol 0.42
    dimethoxymethane 27.99
    ethylene carbonate 6.86
    cyrene 21.1
    2-ethoxyethyl acetate 8.52
    2-ethylhexyl acetate 1.88
    1,2,4-trichlorobenzene 4.15
    4-methylpyridine 7.36
    dibutyl ether 0.9
    2,6-dimethyl-4-heptanol 0.42
    DEF 10.22
    dimethyl isosorbide 20.0
    tetrachloroethylene 7.58
    eugenol 10.77
    triacetin 7.06
    span 80 9.47
    1,4-butanediol 2.94
    1,1-dichloroethane 2.11
    2-methyl-1-pentanol 2.43
    methyl formate 19.36
    2-methyl-1-butanol 2.82
    n-decane 0.05
    butyronitrile 1.94
    3,7-dimethyl-1-octanol 1.09
    1-chlorooctane 0.49
    1-chlorotetradecane 0.1
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.05
    cyclooctane 0.03
    cyclopentanol 2.52
    tetrahydropyran 4.36
    tert-amyl methyl ether 1.48
    2,5,8-trioxanonane 15.87
    1-hexene 0.45
    2-isopropoxyethanol 7.9
    2,2,2-trifluoroethanol 5.64
    methyl butyrate 4.66

    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