2,3-Secoporrigenin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    189014-46-8

    Molecular formula
    C27H40O6

    SMILES
    C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@H]([C@]5(C)CC(=O)O)CC(=O)O6)C)C)OC1

    Safety labels

  • Odor profile

    Fragrance
    Woody 52.12%
    Spicy 40.22%
    Balsamic 31.64%
    Herbal 30.5%
    Odorless 29.41%
    Amber 27.39%
    Fresh 26.37%
    Cedar 25.74%
    Lactonic 24.74%
    Animal 24.27%

     

    Flavor
    Bitter 55.88%
    Fatty 33.8%
    Fruity 25.66%
    Minty 24.18%
    Cedarleaf 23.48%
    Fruit 23.28%
    Metallic 21.7%
    Sweet-like 21.37%
    Ripe apricot 21.15%
    Patchouli 20.9%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    4.48 (weak acid)

    Molecular weight
    460.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    179°C

    Flash point

    • 227.9 ˚C est.

  • Synonyms

    • 2,3-Secoporrigenin
    • CHEBI:172691
    • DTXSID601099337
    • 189014-46-8
    • (2R,3S,3aR,3bS,5a(2)R,5aS,6R,6aS,9aR,10aR,10bS,11aS)-Eicosahydro-3,3b,5a(2),6-tetramethyl-8-oxospiro[2H-furo[3a(2),2a(2):1,2]indeno[5,4-f]benzofuran-2,2a(2)-[2H]pyran]-6-acetic acid
    • 2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,18R)-5',7,9,13-tetramethyl-16-oxospiro[5,17-dioxapentacyclo[10.7.0.02,9.04,8.014,18]nonadecane-6,2'-oxane]-13-yl]acetic acid
    • 189014-46-8

  • Applications

    2,3-Secoporrigenin (CAS 189014-46-8) is regarded as a seco-steroidal intermediate with real-world applications primarily in the pharmaceutical and chemical research sectors. Typical applications include: (1) an intermediate for steroid synthesis in pharmaceutical production; (2) a material for medicinal chemistry research and the development of new drugs; (3) a bioactive-supported scaffold for cosmetics and personal care formulations; (4) a foundation for organic synthesis and design of steroidal derivatives. Applications may depend on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.65
    methanol 21.06
    isopropanol 11.8
    water 0.24
    ethyl acetate 26.37
    n-propanol 22.14
    acetone 50.67
    n-butanol 18.78
    acetonitrile 35.69
    DMF 94.17
    toluene 16.43
    isobutanol 11.85
    1,4-dioxane 57.09
    methyl acetate 24.32
    THF 148.46
    2-butanone 39.08
    n-pentanol 15.91
    sec-butanol 4.72
    n-hexane 0.21
    ethylene glycol 5.97
    NMP 94.59
    cyclohexane 0.59
    DMSO 92.94
    n-butyl acetate 19.2
    n-octanol 6.19
    chloroform 100.52
    n-propyl acetate 18.43
    acetic acid 59.87
    dichloromethane 65.74
    cyclohexanone 78.4
    propylene glycol 5.78
    isopropyl acetate 20.51
    DMAc 92.63
    2-ethoxyethanol 42.55
    isopentanol 12.66
    n-heptane 0.19
    ethyl formate 24.87
    1,2-dichloroethane 32.01
    n-hexanol 13.77
    2-methoxyethanol 64.0
    isobutyl acetate 15.72
    tetrachloromethane 9.18
    n-pentyl acetate 19.32
    transcutol 57.0
    n-heptanol 10.04
    ethylbenzene 4.77
    MIBK 22.99
    2-propoxyethanol 69.8
    tert-butanol 7.0
    MTBE 4.35
    2-butoxyethanol 40.81
    propionic acid 25.07
    o-xylene 6.94
    formic acid 29.33
    diethyl ether 10.13
    m-xylene 9.73
    p-xylene 6.73
    chlorobenzene 28.07
    dimethyl carbonate 26.67
    n-octane 0.1
    formamide 41.44
    cyclopentanone 115.75
    2-pentanone 35.97
    anisole 16.21
    cyclopentyl methyl ether 26.98
    gamma-butyrolactone 117.92
    1-methoxy-2-propanol 52.72
    pyridine 68.77
    3-pentanone 25.52
    furfural 91.97
    n-dodecane 0.13
    diethylene glycol 49.3
    diisopropyl ether 2.45
    tert-amyl alcohol 3.6
    acetylacetone 47.9
    n-hexadecane 0.16
    acetophenone 26.57
    methyl propionate 31.57
    isopentyl acetate 19.33
    trichloroethylene 88.32
    n-nonanol 7.44
    cyclohexanol 11.14
    benzyl alcohol 25.16
    2-ethylhexanol 6.35
    isooctanol 7.9
    dipropyl ether 5.76
    1,2-dichlorobenzene 23.24
    ethyl lactate 17.97
    propylene carbonate 47.69
    n-methylformamide 57.32
    2-pentanol 5.76
    n-pentane 0.25
    1-propoxy-2-propanol 34.65
    1-methoxy-2-propyl acetate 36.42
    2-(2-methoxypropoxy) propanol 26.71
    mesitylene 4.33
    ε-caprolactone 59.77
    p-cymene 3.63
    epichlorohydrin 111.43
    1,1,1-trichloroethane 25.14
    2-aminoethanol 16.2
    morpholine-4-carbaldehyde 103.63
    sulfolane 109.72
    2,2,4-trimethylpentane 0.16
    2-methyltetrahydrofuran 34.24
    n-hexyl acetate 20.43
    isooctane 0.16
    2-(2-butoxyethoxy)ethanol 37.25
    sec-butyl acetate 12.17
    tert-butyl acetate 17.25
    decalin 0.42
    glycerin 18.85
    diglyme 60.09
    acrylic acid 32.26
    isopropyl myristate 6.63
    n-butyric acid 45.73
    acetyl acetate 28.98
    di(2-ethylhexyl) phthalate 14.33
    ethyl propionate 16.4
    nitromethane 101.72
    1,2-diethoxyethane 13.34
    benzonitrile 32.71
    trioctyl phosphate 9.4
    1-bromopropane 10.89
    gamma-valerolactone 174.21
    n-decanol 4.49
    triethyl phosphate 9.4
    4-methyl-2-pentanol 5.3
    propionitrile 26.98
    vinylene carbonate 62.49
    1,1,2-trichlorotrifluoroethane 74.91
    DMS 19.12
    cumene 3.27
    2-octanol 3.88
    2-hexanone 22.05
    octyl acetate 10.63
    limonene 3.84
    1,2-dimethoxyethane 48.49
    ethyl orthosilicate 8.37
    tributyl phosphate 8.95
    diacetone alcohol 26.55
    N,N-dimethylaniline 10.0
    acrylonitrile 43.59
    aniline 26.06
    1,3-propanediol 31.43
    bromobenzene 25.01
    dibromomethane 34.66
    1,1,2,2-tetrachloroethane 56.73
    2-methyl-cyclohexyl acetate 16.81
    tetrabutyl urea 13.31
    diisobutyl methanol 3.11
    2-phenylethanol 29.12
    styrene 6.25
    dioctyl adipate 14.43
    dimethyl sulfate 40.74
    ethyl butyrate 14.65
    methyl lactate 28.8
    butyl lactate 20.57
    diethyl carbonate 10.75
    propanediol butyl ether 24.63
    triethyl orthoformate 11.89
    p-tert-butyltoluene 3.01
    methyl 4-tert-butylbenzoate 25.85
    morpholine 69.04
    tert-butylamine 2.32
    n-dodecanol 2.67
    dimethoxymethane 73.69
    ethylene carbonate 50.93
    cyrene 41.91
    2-ethoxyethyl acetate 31.73
    2-ethylhexyl acetate 14.52
    1,2,4-trichlorobenzene 32.19
    4-methylpyridine 54.53
    dibutyl ether 3.6
    2,6-dimethyl-4-heptanol 3.11
    DEF 32.68
    dimethyl isosorbide 47.3
    tetrachloroethylene 38.95
    eugenol 30.64
    triacetin 25.91
    span 80 23.49
    1,4-butanediol 15.41
    1,1-dichloroethane 26.54
    2-methyl-1-pentanol 9.72
    methyl formate 38.49
    2-methyl-1-butanol 9.31
    n-decane 0.26
    butyronitrile 25.0
    3,7-dimethyl-1-octanol 5.62
    1-chlorooctane 2.08
    1-chlorotetradecane 0.74
    n-nonane 0.17
    undecane 0.18
    tert-butylcyclohexane 0.28
    cyclooctane 0.24
    cyclopentanol 17.16
    tetrahydropyran 35.05
    tert-amyl methyl ether 3.74
    2,5,8-trioxanonane 40.51
    1-hexene 1.39
    2-isopropoxyethanol 26.02
    2,2,2-trifluoroethanol 32.55
    methyl butyrate 21.46

    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