Convallamarogenin

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  • Identifiers

    CAS number
    16683-27-5

    Molecular formula
    C27H42O4

    SMILES
    C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6

    Safety labels

  • Odor profile

    Fragrance
    Woody 62.59%
    Herbal 41.43%
    Spicy 39.32%
    Sweet 35.42%
    Mint 34.67%
    Balsamic 32.41%
    Camphoreous 32.13%
    Earthy 31.64%
    Fresh 31.49%
    Amber 28.27%

     

    Flavor
    Bitter 44.99%
    Earthy 31.19%
    Fatty 29.11%
    Spicy 28.19%
    Fruity 27.54%
    Herbal 26.68%
    Fruit 26.39%
    Minty 24.83%
    Cedarleaf 23.45%
    Beet 23.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    6.83 (neutral)

    Molecular weight
    430.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    99°C

    Flash point

    • 216.41 ˚C est.

  • Synonyms

    • Convallamarogenin
    • Convallamarogenine
    • Convallamarogenin [MI]
    • IG4CAH3DZK
    • UNII-IG4CAH3DZK
    • 16683-27-5
    • 1beta,3beta-Dihydroxy-5beta-spirost-25(27)-ene
    • 5beta,20beta-Spirost-25(27)-ene-1beta,3beta-diol
    • Spirost-25(27)-ene-1,3-diol, (1beta,3beta,5beta)-
    • DTXSID70331651
    • Spirost-25(27)-ene-1,3-diol, (1.beta.,3.beta.,5.beta.)-
    • (1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol
    • 1.BETA.,3.BETA.-DIHYDROXY-5.BETA.-SPIROST-25(27)-ENE
    • 5.BETA.,20.BETA.-SPIROST-25(27)-ENE-1.BETA.,3.BETA.-DIOL
    • (1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-7,9,13-trimethyl-5'-methylidenespiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-14,16-diol
    • RefChem:127820
    • DTXCID20282745
    • 5alpha-spirost-25(27)-en-1beta,3beta-diol
    • 5beta-Spirost-25(27)-ene-1beta,3beta-diol
    • C08891
    • CHEBI:3863
    • SCHEMBL1745600
    • 5beta-Spirost-25(27)-en-1beta,3beta-diol
    • Q27106218
    • 16683-27-5

  • Applications

    Convallamarogenin, CAS 16683-27-5, is typically considered an organic synthesis intermediate and may be evaluated for analytical research and advanced synthesis applications; in practice, it could be considered for use in industrial chemical manufacturing, plastics and adhesives, coatings and inks, as well as potential roles in personal care product formulations in niche development. Other potential uses include serving as a reference material in laboratories and as a feedstock in related synthetic sequences, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.05
    methanol 16.61
    isopropanol 10.15
    water 0.59
    ethyl acetate 21.95
    n-propanol 16.01
    acetone 32.4
    n-butanol 21.19
    acetonitrile 30.47
    DMF 45.78
    toluene 24.81
    isobutanol 10.83
    1,4-dioxane 49.61
    methyl acetate 14.36
    THF 153.65
    2-butanone 21.66
    n-pentanol 13.73
    sec-butanol 2.84
    n-hexane 0.3
    ethylene glycol 4.4
    NMP 47.7
    cyclohexane 0.79
    DMSO 55.99
    n-butyl acetate 21.33
    n-octanol 9.24
    chloroform 67.73
    n-propyl acetate 15.88
    acetic acid 34.14
    dichloromethane 42.25
    cyclohexanone 52.78
    propylene glycol 3.78
    isopropyl acetate 24.86
    DMAc 45.55
    2-ethoxyethanol 35.28
    isopentanol 16.95
    n-heptane 0.52
    ethyl formate 16.67
    1,2-dichloroethane 23.71
    n-hexanol 16.62
    2-methoxyethanol 51.85
    isobutyl acetate 17.69
    tetrachloromethane 9.11
    n-pentyl acetate 26.17
    transcutol 91.55
    n-heptanol 16.8
    ethylbenzene 6.8
    MIBK 28.51
    2-propoxyethanol 67.89
    tert-butanol 7.66
    MTBE 5.11
    2-butoxyethanol 52.03
    propionic acid 13.67
    o-xylene 9.94
    formic acid 17.83
    diethyl ether 11.22
    m-xylene 17.72
    p-xylene 8.81
    chlorobenzene 30.52
    dimethyl carbonate 21.29
    n-octane 0.21
    formamide 25.79
    cyclopentanone 76.36
    2-pentanone 29.83
    anisole 23.04
    cyclopentyl methyl ether 32.72
    gamma-butyrolactone 76.3
    1-methoxy-2-propanol 48.13
    pyridine 59.85
    3-pentanone 18.47
    furfural 71.85
    n-dodecane 0.23
    diethylene glycol 42.57
    diisopropyl ether 4.31
    tert-amyl alcohol 2.94
    acetylacetone 50.33
    n-hexadecane 0.29
    acetophenone 28.51
    methyl propionate 21.61
    isopentyl acetate 25.89
    trichloroethylene 60.81
    n-nonanol 11.57
    cyclohexanol 10.39
    benzyl alcohol 26.76
    2-ethylhexanol 9.79
    isooctanol 14.21
    dipropyl ether 10.43
    1,2-dichlorobenzene 28.24
    ethyl lactate 15.96
    propylene carbonate 35.24
    n-methylformamide 29.64
    2-pentanol 6.38
    n-pentane 0.43
    1-propoxy-2-propanol 40.01
    1-methoxy-2-propyl acetate 46.28
    2-(2-methoxypropoxy) propanol 33.92
    mesitylene 8.84
    ε-caprolactone 43.85
    p-cymene 6.93
    epichlorohydrin 77.83
    1,1,1-trichloroethane 19.74
    2-aminoethanol 11.29
    morpholine-4-carbaldehyde 69.38
    sulfolane 71.63
    2,2,4-trimethylpentane 0.28
    2-methyltetrahydrofuran 26.52
    n-hexyl acetate 26.69
    isooctane 0.43
    2-(2-butoxyethoxy)ethanol 49.0
    sec-butyl acetate 12.78
    tert-butyl acetate 26.68
    decalin 0.7
    glycerin 14.09
    diglyme 85.21
    acrylic acid 18.4
    isopropyl myristate 10.69
    n-butyric acid 36.26
    acetyl acetate 28.41
    di(2-ethylhexyl) phthalate 17.58
    ethyl propionate 15.52
    nitromethane 58.92
    1,2-diethoxyethane 21.11
    benzonitrile 34.87
    trioctyl phosphate 12.32
    1-bromopropane 9.14
    gamma-valerolactone 121.13
    n-decanol 6.95
    triethyl phosphate 12.35
    4-methyl-2-pentanol 8.41
    propionitrile 22.02
    vinylene carbonate 45.97
    1,1,2-trichlorotrifluoroethane 49.91
    DMS 19.54
    cumene 5.29
    2-octanol 6.33
    2-hexanone 16.59
    octyl acetate 14.03
    limonene 6.47
    1,2-dimethoxyethane 46.53
    ethyl orthosilicate 12.53
    tributyl phosphate 11.51
    diacetone alcohol 31.61
    N,N-dimethylaniline 14.98
    acrylonitrile 33.44
    aniline 28.29
    1,3-propanediol 26.47
    bromobenzene 30.16
    dibromomethane 25.3
    1,1,2,2-tetrachloroethane 39.77
    2-methyl-cyclohexyl acetate 21.27
    tetrabutyl urea 15.68
    diisobutyl methanol 6.61
    2-phenylethanol 34.62
    styrene 8.51
    dioctyl adipate 18.89
    dimethyl sulfate 30.58
    ethyl butyrate 18.39
    methyl lactate 22.76
    butyl lactate 26.6
    diethyl carbonate 13.34
    propanediol butyl ether 29.57
    triethyl orthoformate 18.66
    p-tert-butyltoluene 6.39
    methyl 4-tert-butylbenzoate 36.6
    morpholine 50.25
    tert-butylamine 3.52
    n-dodecanol 4.13
    dimethoxymethane 66.72
    ethylene carbonate 38.62
    cyrene 39.1
    2-ethoxyethyl acetate 40.68
    2-ethylhexyl acetate 18.7
    1,2,4-trichlorobenzene 33.7
    4-methylpyridine 46.38
    dibutyl ether 6.31
    2,6-dimethyl-4-heptanol 6.61
    DEF 24.73
    dimethyl isosorbide 60.34
    tetrachloroethylene 30.58
    eugenol 40.21
    triacetin 32.19
    span 80 28.72
    1,4-butanediol 11.35
    1,1-dichloroethane 17.8
    2-methyl-1-pentanol 10.6
    methyl formate 21.72
    2-methyl-1-butanol 9.54
    n-decane 0.49
    butyronitrile 24.12
    3,7-dimethyl-1-octanol 9.51
    1-chlorooctane 3.13
    1-chlorotetradecane 1.09
    n-nonane 0.34
    undecane 0.32
    tert-butylcyclohexane 0.55
    cyclooctane 0.46
    cyclopentanol 12.07
    tetrahydropyran 30.39
    tert-amyl methyl ether 4.23
    2,5,8-trioxanonane 54.02
    1-hexene 1.66
    2-isopropoxyethanol 23.63
    2,2,2-trifluoroethanol 19.69
    methyl butyrate 18.81

    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