(4S,4aS,5R,6S,8aR,9aR)-2,4,4a,5,6,7,8,8a,9,9a-Decahydro-3,4a,5-trimethyl-6-[[(2E)-3-[(R)-methylsulfinyl]-1-oxo-2-propen-1-yl]oxy]-2-oxonaphtho[2,3-b]furan-4-yl (2Z)-2-methyl-2-butenoate

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  • Identifiers

    CAS number
    182127-79-3

    Molecular formula
    C24H32O7S

    SMILES
    C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)O[C@@H]2C[C@@H]3[C@]1([C@H]([C@H](CC3)OC(=O)/C=C/[S@](=O)C)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 33.16%
    Mint 33.03%
    Caramellic 31.18%
    Roasted 29.97%
    Odorless 29.83%
    Nutty 24.14%
    Burnt 23.0%
    Spicy 22.8%
    Woody 21.92%
    Herbal 21.02%

     

    Flavor
    Bitter 61.42%
    Odorless 22.87%
    Parsley 19.9%
    Seedy 19.78%
    Cedarleaf 19.77%
    Extremely sweet 19.68%
    Leaves 19.67%
    Lovage 19.56%
    Cotton candy 19.53%
    Heather 19.43%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    4.18 (weak acid)

    Molecular weight
    464.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    544°C

    Flash point

    • 268.23 ˚C est.

  • Synonyms

    • DTXSID101098691
    • (4S,4aS,5R,6S,8aR,9aR)-2,4,4a,5,6,7,8,8a,9,9a-Decahydro-3,4a,5-trimethyl-6-[[(2E)-3-[(R)-methylsulfinyl]-1-oxo-2-propen-1-yl]oxy]-2-oxonaphtho[2,3-b]furan-4-yl (2Z)-2-methyl-2-butenoate
    • 182127-79-3
    • 182127-79-3

  • Applications

    Chemical name: (4S,4aS,5R,6S,8aR,9aR)-2,4,4a,5,6,7,8,8a,9,9a-Decahydro-3,4a,5-trimethyl-6-[[(2E)-3-[(R)-methylsulfinyl]-1-oxo-2-propen-1-yl]oxy]-2-oxonaphtho[2,3-b]furan-4-yl (2Z)-2-methyl-2-butenoate; CAS number: 182127-79-3. Applications span perfumery and cosmetics as a fragrance ingredient and fixative, as well as serving as a chiral building block and synthetic intermediate in pharmaceuticals and agrochemical development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 97.79
    methanol 86.11
    isopropanol 85.51
    water 0.23
    ethyl acetate 171.01
    n-propanol 120.35
    acetone 195.11
    n-butanol 113.73
    acetonitrile 81.7
    DMF 273.39
    toluene 76.96
    isobutanol 86.11
    1,4-dioxane 270.97
    methyl acetate 151.84
    THF 473.54
    2-butanone 206.95
    n-pentanol 88.69
    sec-butanol 96.94
    n-hexane 2.89
    ethylene glycol 12.56
    NMP 353.63
    cyclohexane 8.47
    DMSO 212.39
    n-butyl acetate 77.7
    n-octanol 25.15
    chloroform 435.67
    n-propyl acetate 88.88
    acetic acid 261.27
    dichloromethane 306.71
    cyclohexanone 284.66
    propylene glycol 20.05
    isopropyl acetate 103.79
    DMAc 431.17
    2-ethoxyethanol 168.84
    isopentanol 87.69
    n-heptane 1.58
    ethyl formate 93.53
    1,2-dichloroethane 177.59
    n-hexanol 66.8
    2-methoxyethanol 206.84
    isobutyl acetate 52.27
    tetrachloromethane 48.26
    n-pentyl acetate 66.45
    transcutol 228.91
    n-heptanol 38.36
    ethylbenzene 32.34
    MIBK 85.32
    2-propoxyethanol 174.44
    tert-butanol 62.43
    MTBE 55.19
    2-butoxyethanol 114.61
    propionic acid 115.34
    o-xylene 39.19
    formic acid 88.02
    diethyl ether 105.84
    m-xylene 34.36
    p-xylene 42.81
    chlorobenzene 109.74
    dimethyl carbonate 99.74
    n-octane 0.95
    formamide 125.87
    cyclopentanone 310.01
    2-pentanone 165.58
    anisole 76.95
    cyclopentyl methyl ether 144.89
    gamma-butyrolactone 329.23
    1-methoxy-2-propanol 162.88
    pyridine 241.54
    3-pentanone 137.9
    furfural 224.28
    n-dodecane 0.95
    diethylene glycol 99.18
    diisopropyl ether 19.53
    tert-amyl alcohol 68.93
    acetylacetone 167.83
    n-hexadecane 1.13
    acetophenone 99.82
    methyl propionate 151.54
    isopentyl acetate 69.32
    trichloroethylene 382.62
    n-nonanol 27.74
    cyclohexanol 100.77
    benzyl alcohol 100.2
    2-ethylhexanol 30.1
    isooctanol 29.13
    dipropyl ether 30.78
    1,2-dichlorobenzene 93.53
    ethyl lactate 56.26
    propylene carbonate 167.84
    n-methylformamide 145.87
    2-pentanol 66.52
    n-pentane 3.57
    1-propoxy-2-propanol 93.89
    1-methoxy-2-propyl acetate 104.91
    2-(2-methoxypropoxy) propanol 79.5
    mesitylene 16.97
    ε-caprolactone 255.72
    p-cymene 14.17
    epichlorohydrin 394.29
    1,1,1-trichloroethane 161.03
    2-aminoethanol 40.76
    morpholine-4-carbaldehyde 370.59
    sulfolane 308.72
    2,2,4-trimethylpentane 1.93
    2-methyltetrahydrofuran 258.2
    n-hexyl acetate 74.01
    isooctane 1.23
    2-(2-butoxyethoxy)ethanol 113.82
    sec-butyl acetate 63.05
    tert-butyl acetate 75.17
    decalin 4.18
    glycerin 42.99
    diglyme 196.11
    acrylic acid 110.43
    isopropyl myristate 25.71
    n-butyric acid 190.99
    acetyl acetate 122.9
    di(2-ethylhexyl) phthalate 40.51
    ethyl propionate 79.97
    nitromethane 289.42
    1,2-diethoxyethane 78.17
    benzonitrile 84.98
    trioctyl phosphate 26.68
    1-bromopropane 97.14
    gamma-valerolactone 467.68
    n-decanol 18.5
    triethyl phosphate 36.93
    4-methyl-2-pentanol 33.93
    propionitrile 85.65
    vinylene carbonate 176.31
    1,1,2-trichlorotrifluoroethane 218.43
    DMS 77.07
    cumene 18.54
    2-octanol 21.21
    2-hexanone 100.0
    octyl acetate 39.51
    limonene 18.38
    1,2-dimethoxyethane 193.05
    ethyl orthosilicate 34.17
    tributyl phosphate 31.77
    diacetone alcohol 100.85
    N,N-dimethylaniline 49.56
    acrylonitrile 104.79
    aniline 124.56
    1,3-propanediol 91.35
    bromobenzene 102.95
    dibromomethane 190.07
    1,1,2,2-tetrachloroethane 298.4
    2-methyl-cyclohexyl acetate 57.72
    tetrabutyl urea 44.41
    diisobutyl methanol 14.15
    2-phenylethanol 85.2
    styrene 42.34
    dioctyl adipate 46.46
    dimethyl sulfate 141.98
    ethyl butyrate 54.84
    methyl lactate 89.42
    butyl lactate 54.31
    diethyl carbonate 42.26
    propanediol butyl ether 64.98
    triethyl orthoformate 42.27
    p-tert-butyltoluene 12.08
    methyl 4-tert-butylbenzoate 74.89
    morpholine 339.79
    tert-butylamine 29.32
    n-dodecanol 12.55
    dimethoxymethane 202.77
    ethylene carbonate 156.48
    cyrene 117.1
    2-ethoxyethyl acetate 108.98
    2-ethylhexyl acetate 53.74
    1,2,4-trichlorobenzene 128.87
    4-methylpyridine 222.29
    dibutyl ether 23.87
    2,6-dimethyl-4-heptanol 14.15
    DEF 184.35
    dimethyl isosorbide 133.66
    tetrachloroethylene 176.24
    eugenol 79.92
    triacetin 80.55
    span 80 68.45
    1,4-butanediol 42.13
    1,1-dichloroethane 181.24
    2-methyl-1-pentanol 75.22
    methyl formate 105.99
    2-methyl-1-butanol 93.13
    n-decane 1.75
    butyronitrile 82.01
    3,7-dimethyl-1-octanol 23.54
    1-chlorooctane 11.52
    1-chlorotetradecane 4.67
    n-nonane 1.32
    undecane 1.23
    tert-butylcyclohexane 2.52
    cyclooctane 2.18
    cyclopentanol 121.91
    tetrahydropyran 244.37
    tert-amyl methyl ether 49.34
    2,5,8-trioxanonane 128.19
    1-hexene 19.31
    2-isopropoxyethanol 108.68
    2,2,2-trifluoroethanol 106.05
    methyl butyrate 102.23

    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