(1a(2)S,2a(2)R,4a(2)aR,4a(2)bR,7a(2)S,8a(2)aR,10a(2)aR)-2a(2)-[(1R,2S)-2-(Acetyloxy)-3-[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]-1-methylpropyl]dodecahydro-7a(2)-hydroxy-4a(2)b,8a(2),8a(2),10a(2)a-tetramethylspiro[furan-3(2H),1a(2)(2a(2)H)-phenanthren]-5(4H)-one

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  • Identifiers

    CAS number
    171499-81-3

    Molecular formula
    C32H48O7

    SMILES
    CC1=C[C@H](OC1=O)C[C@@H]([C@H](C)[C@H]2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4CC[C@]3([C@]25CC(=O)OC5)C)(C)C)O)C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 65.3%
    Amber 36.76%
    Cedar 33.76%
    Balsamic 32.97%
    Dry 31.79%
    Spicy 29.02%
    Sweet 28.69%
    Odorless 28.28%
    Powdery 27.26%
    Sandalwood 26.0%

     

    Flavor
    Bitter 68.25%
    Woody 24.29%
    Herbal 23.4%
    Minty 23.38%
    Cedarleaf 22.82%
    Pine 21.84%
    Ripe apricot 21.74%
    Camphor 21.45%
    Red fruit 21.41%
    Fir 20.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.3

    pKa est.
    4.83 (weak acid)

    Molecular weight
    544.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    122°C

    Flash point

    • 237.72 ˚C est.

  • Synonyms

    • DTXSID501098174
    • (1a(2)S,2a(2)R,4a(2)aR,4a(2)bR,7a(2)S,8a(2)aR,10a(2)aR)-2a(2)-[(1R,2S)-2-(Acetyloxy)-3-[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]-1-methylpropyl]dodecahydro-7a(2)-hydroxy-4a(2)b,8a(2),8a(2),10a(2)a-tetramethylspiro[furan-3(2H),1a(2)(2a(2)H)-phenanthren]-5(4H)-one
    • 171499-81-3
    • 171499-81-3

  • Applications

    Chemical name: (1a(2)S,2a(2)R,4a(2)aR,4a(2)bR,7a(2)S,8a(2)aR,10a(2)aR)-2a(2)-[(1R,2S)-2-(Acetyloxy)-3-[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]-1-methylpropyl]dodecahydro-7a(2)-hydroxy-4a(2)b,8a(2),8a(2),10a(2)a-tetramethylspiro[furan-3(2H),1a(2)(2a(2)H)-phenanthren]-5(4H)-one; CAS number: 171499-81-3 may serve as an intermediate in pharmaceutical synthesis, acting as a chiral building block for steroid-like drug scaffolds or other bioactive compounds, and is commonly evaluated as a synthetic precursor in medicinal chemistry for complex polycyclic systems. In perfumery and personal care, it may be explored as a fragrance intermediate or fixative due to its polycyclic framework and functional groups. In agricultural chemistry, it could be studied as a scaffold for the development of agrochemicals such as pesticides or herbicides. Additionally, it may find use as a research reagent in stereoselective synthesis and as a reference material for multicyclic hydrocarbon frameworks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 31.93
    methanol 36.24
    isopropanol 19.54
    water 0.05
    ethyl acetate 30.69
    n-propanol 36.97
    acetone 50.35
    n-butanol 20.33
    acetonitrile 24.58
    DMF 227.87
    toluene 11.79
    isobutanol 15.79
    1,4-dioxane 62.23
    methyl acetate 31.49
    THF 153.32
    2-butanone 44.42
    n-pentanol 12.7
    sec-butanol 11.2
    n-hexane 0.22
    ethylene glycol 7.85
    NMP 182.92
    cyclohexane 0.32
    DMSO 93.34
    n-butyl acetate 11.87
    n-octanol 3.57
    chloroform 138.03
    n-propyl acetate 13.82
    acetic acid 91.24
    dichloromethane 89.34
    cyclohexanone 57.86
    propylene glycol 13.42
    isopropyl acetate 17.15
    DMAc 171.75
    2-ethoxyethanol 53.4
    isopentanol 10.13
    n-heptane 0.15
    ethyl formate 23.6
    1,2-dichloroethane 36.82
    n-hexanol 8.68
    2-methoxyethanol 104.24
    isobutyl acetate 8.82
    tetrachloromethane 10.07
    n-pentyl acetate 12.33
    transcutol 50.08
    n-heptanol 5.95
    ethylbenzene 3.6
    MIBK 14.18
    2-propoxyethanol 70.38
    tert-butanol 9.21
    MTBE 7.02
    2-butoxyethanol 32.68
    propionic acid 36.64
    o-xylene 4.85
    formic acid 38.67
    diethyl ether 14.93
    m-xylene 5.71
    p-xylene 4.01
    chlorobenzene 21.68
    dimethyl carbonate 39.0
    n-octane 0.07
    formamide 56.58
    cyclopentanone 111.79
    2-pentanone 33.18
    anisole 16.17
    cyclopentyl methyl ether 27.81
    gamma-butyrolactone 141.91
    1-methoxy-2-propanol 84.8
    pyridine 78.09
    3-pentanone 24.49
    furfural 104.66
    n-dodecane 0.05
    diethylene glycol 46.1
    diisopropyl ether 2.08
    tert-amyl alcohol 6.45
    acetylacetone 45.09
    n-hexadecane 0.07
    acetophenone 21.04
    methyl propionate 43.91
    isopentyl acetate 10.41
    trichloroethylene 128.5
    n-nonanol 4.05
    cyclohexanol 8.73
    benzyl alcohol 20.55
    2-ethylhexanol 3.14
    isooctanol 4.09
    dipropyl ether 5.36
    1,2-dichlorobenzene 19.21
    ethyl lactate 13.76
    propylene carbonate 47.88
    n-methylformamide 102.99
    2-pentanol 7.16
    n-pentane 0.28
    1-propoxy-2-propanol 30.88
    1-methoxy-2-propyl acetate 29.47
    2-(2-methoxypropoxy) propanol 19.42
    mesitylene 2.14
    ε-caprolactone 59.27
    p-cymene 1.63
    epichlorohydrin 152.12
    1,1,1-trichloroethane 29.77
    2-aminoethanol 26.74
    morpholine-4-carbaldehyde 173.45
    sulfolane 131.16
    2,2,4-trimethylpentane 0.14
    2-methyltetrahydrofuran 40.01
    n-hexyl acetate 12.45
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 25.21
    sec-butyl acetate 8.02
    tert-butyl acetate 13.78
    decalin 0.21
    glycerin 28.72
    diglyme 56.41
    acrylic acid 43.96
    isopropyl myristate 2.89
    n-butyric acid 48.7
    acetyl acetate 28.34
    di(2-ethylhexyl) phthalate 6.87
    ethyl propionate 14.02
    nitromethane 150.66
    1,2-diethoxyethane 10.77
    benzonitrile 19.16
    trioctyl phosphate 3.95
    1-bromopropane 12.9
    gamma-valerolactone 226.14
    n-decanol 2.09
    triethyl phosphate 5.66
    4-methyl-2-pentanol 3.65
    propionitrile 22.12
    vinylene carbonate 61.95
    1,1,2-trichlorotrifluoroethane 120.43
    DMS 16.93
    cumene 1.93
    2-octanol 2.4
    2-hexanone 15.23
    octyl acetate 5.06
    limonene 1.91
    1,2-dimethoxyethane 55.32
    ethyl orthosilicate 4.92
    tributyl phosphate 3.91
    diacetone alcohol 24.32
    N,N-dimethylaniline 9.55
    acrylonitrile 39.88
    aniline 23.67
    1,3-propanediol 40.73
    bromobenzene 19.67
    dibromomethane 43.46
    1,1,2,2-tetrachloroethane 80.66
    2-methyl-cyclohexyl acetate 8.96
    tetrabutyl urea 6.29
    diisobutyl methanol 1.4
    2-phenylethanol 18.51
    styrene 5.03
    dioctyl adipate 7.22
    dimethyl sulfate 65.81
    ethyl butyrate 8.84
    methyl lactate 37.67
    butyl lactate 14.95
    diethyl carbonate 6.31
    propanediol butyl ether 21.89
    triethyl orthoformate 7.41
    p-tert-butyltoluene 1.51
    methyl 4-tert-butylbenzoate 18.14
    morpholine 100.2
    tert-butylamine 2.97
    n-dodecanol 1.11
    dimethoxymethane 121.36
    ethylene carbonate 42.41
    cyrene 36.34
    2-ethoxyethyl acetate 27.4
    2-ethylhexyl acetate 7.48
    1,2,4-trichlorobenzene 29.29
    4-methylpyridine 53.85
    dibutyl ether 2.25
    2,6-dimethyl-4-heptanol 1.4
    DEF 46.18
    dimethyl isosorbide 36.78
    tetrachloroethylene 48.7
    eugenol 20.77
    triacetin 20.9
    span 80 17.23
    1,4-butanediol 13.73
    1,1-dichloroethane 34.72
    2-methyl-1-pentanol 6.84
    methyl formate 58.11
    2-methyl-1-butanol 10.55
    n-decane 0.14
    butyronitrile 16.79
    3,7-dimethyl-1-octanol 2.82
    1-chlorooctane 1.23
    1-chlorotetradecane 0.3
    n-nonane 0.11
    undecane 0.08
    tert-butylcyclohexane 0.17
    cyclooctane 0.13
    cyclopentanol 19.81
    tetrahydropyran 33.83
    tert-amyl methyl ether 5.94
    2,5,8-trioxanonane 30.91
    1-hexene 1.5
    2-isopropoxyethanol 24.79
    2,2,2-trifluoroethanol 36.77
    methyl butyrate 17.69

    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