Hederagenin

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  • Identifiers

    CAS number
    465-99-6

    Molecular formula
    C30H48O4

    SMILES
    C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 85.79%
    Amber 57.58%
    Cedar 50.14%
    Dry 50.0%
    Balsamic 48.57%
    Sandalwood 45.99%
    Musk 40.2%
    Camphoreous 34.69%
    Vetiver 34.33%
    Spicy 34.08%

     

    Flavor
    Woody 62.19%
    Camphor 44.88%
    Pine 43.99%
    Sweet 42.63%
    Balsam 42.15%
    Herbal 36.89%
    Earthy 35.82%
    Spicy 33.83%
    Bitter 31.3%
    Dry 30.28%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.8

    pKa est.
    6.22 (neutral)

    Molecular weight
    472.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    192°C

    Flash point

    • 284.47 ˚C est.

  • Synonyms

    • Hederagenin
    • 465-99-6
    • Caulosapogenin
    • Hederagenol
    • Astrantiagenin E
    • Hederagenic acid
    • (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • NSC-24954
    • RQF57J8212
    • (3beta)-3,23-dihydroxyolean-12-en-28-oic acid
    • (3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid
    • CHEBI:69579
    • DTXSID301029412
    • Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3beta,4alpha)-
    • RefChem:38603
    • DTXCID501514667
    • 207-369-9
    • cyclocaric acid A
    • Herderagenin
    • Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3b,4a)-
    • MFCD00017385
    • NSC24954
    • Hederagenine
    • 4-epi-hederagenin
    • NSC 24954
    • (3beta,4alpha)-3,23-Dihydroxyolean-12-en-28-oic acid
    • EINECS 207-369-9
    • UNII-RQF57J8212
    • s3899
    • HEDERAGENIN [MI]
    • Olean-12-en-28-oic acid, 3.beta.,23-dihydroxy-
    • Olean-12-en-28-oic acid, 3beta,23-dihydroxy-
    • HEDERAGENIN, (+)-
    • SCHEMBL359809
    • Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3.beta.,4.alpha.)-
    • CHEMBL486400
    • Hederagenin, >=97% (HPLC)
    • PGOYMURMZNDHNS-MYPRUECHSA-N
    • GLXC-19162
    • HY-N0256
    • Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3-beta,4-alpha)-
    • BDBM50442880
    • AKOS016036289
    • CCG-269472
    • CS-5454
    • EBC-460083
    • FH23742
    • (4AS,6AS,6BR,8AR,9R,10S,12AR,12BR,14BS)-10-HYDROXY-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID
    • AS-68383
    • DA-74076
    • Olean-12-en-28-oic acid,23-dihydroxy-
    • H1645
    • NS00031617
    • 3ss,4a-3,23-Dihydroxyolean-12-en-28-oicAcid
    • 465H996
    • F859141
    • Olean-12-en-28-oic acid, 3-beta,23-dihydroxy-
    • Q-100493
    • Q5697238
    • 3beta,4alpha-3,23-Dihydroxyolean-12-en-28-oic Acid
    • (3.beta.,4.alpha.)-3,23-Dihydroxyolean-12-en-28-oic acid
    • Olean-12-en-28-oic acid,23-dihydroxy-, (3.beta.,4.alpha.)-
    • (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylicacid
    • 465-99-6

  • Applications

    Hederagenin, CAS 465-99-6, is a triterpenoid sapogenin used as a raw material and starting point for the synthesis of steroid sapogenin derivatives, supporting the production of pharmaceutical intermediates and semi-synthetic steroids. Given its sapogenin-like structure, it serves as a precursor for surfactants and foaming agents derived from saponins used in detergents and personal care products. It is also explored as a natural cosmetic ingredient precursor, with potential derivatization to yield additional functional cosmetic compounds, subject to formulation and regulatory limits. In research and development, it provides a scaffold for the design of specialty chemicals and industrial derivatives through chemical modification.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.0
    methanol 10.96
    isopropanol 8.57
    water 0.0
    ethyl acetate 4.69
    n-propanol 16.59
    acetone 6.0
    n-butanol 11.65
    acetonitrile 1.4
    DMF 77.68
    toluene 5.5
    isobutanol 8.57
    1,4-dioxane 37.62
    methyl acetate 4.18
    THF 85.14
    2-butanone 9.19
    n-pentanol 8.12
    sec-butanol 5.67
    n-hexane 0.23
    ethylene glycol 1.11
    NMP 35.08
    cyclohexane 0.24
    DMSO 15.39
    n-butyl acetate 5.23
    n-octanol 3.31
    chloroform 14.71
    n-propyl acetate 3.48
    acetic acid 4.83
    dichloromethane 7.14
    cyclohexanone 13.87
    propylene glycol 3.53
    isopropyl acetate 4.71
    DMAc 38.71
    2-ethoxyethanol 20.37
    isopentanol 6.73
    n-heptane 0.21
    ethyl formate 2.72
    1,2-dichloroethane 4.57
    n-hexanol 8.98
    2-methoxyethanol 36.05
    isobutyl acetate 3.29
    tetrachloromethane 1.62
    n-pentyl acetate 8.07
    transcutol 36.03
    n-heptanol 6.81
    ethylbenzene 2.54
    MIBK 5.7
    2-propoxyethanol 49.07
    tert-butanol 5.18
    MTBE 5.08
    2-butoxyethanol 25.56
    propionic acid 4.16
    o-xylene 2.78
    formic acid 2.63
    diethyl ether 7.41
    m-xylene 3.74
    p-xylene 2.36
    chlorobenzene 4.09
    dimethyl carbonate 5.61
    n-octane 0.09
    formamide 3.82
    cyclopentanone 25.13
    2-pentanone 8.27
    anisole 7.81
    cyclopentyl methyl ether 15.29
    gamma-butyrolactone 19.01
    1-methoxy-2-propanol 39.92
    pyridine 21.59
    3-pentanone 5.78
    furfural 14.91
    n-dodecane 0.04
    diethylene glycol 18.9
    diisopropyl ether 1.54
    tert-amyl alcohol 4.03
    acetylacetone 8.66
    n-hexadecane 0.05
    acetophenone 6.72
    methyl propionate 7.72
    isopentyl acetate 5.79
    trichloroethylene 13.06
    n-nonanol 3.68
    cyclohexanol 4.83
    benzyl alcohol 9.09
    2-ethylhexanol 3.19
    isooctanol 4.84
    dipropyl ether 4.95
    1,2-dichlorobenzene 3.52
    ethyl lactate 3.88
    propylene carbonate 6.16
    n-methylformamide 13.57
    2-pentanol 4.47
    n-pentane 0.25
    1-propoxy-2-propanol 27.5
    1-methoxy-2-propyl acetate 15.4
    2-(2-methoxypropoxy) propanol 13.5
    mesitylene 1.84
    ε-caprolactone 12.35
    p-cymene 1.63
    epichlorohydrin 27.46
    1,1,1-trichloroethane 3.36
    2-aminoethanol 6.55
    morpholine-4-carbaldehyde 57.59
    sulfolane 22.53
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 16.95
    n-hexyl acetate 7.98
    isooctane 0.16
    2-(2-butoxyethoxy)ethanol 21.76
    sec-butyl acetate 2.81
    tert-butyl acetate 5.83
    decalin 0.23
    glycerin 6.46
    diglyme 35.42
    acrylic acid 3.95
    isopropyl myristate 1.91
    n-butyric acid 7.71
    acetyl acetate 3.04
    di(2-ethylhexyl) phthalate 4.15
    ethyl propionate 3.49
    nitromethane 7.41
    1,2-diethoxyethane 8.89
    benzonitrile 4.34
    trioctyl phosphate 2.76
    1-bromopropane 2.73
    gamma-valerolactone 47.04
    n-decanol 1.78
    triethyl phosphate 2.55
    4-methyl-2-pentanol 3.04
    propionitrile 2.96
    vinylene carbonate 7.02
    1,1,2-trichlorotrifluoroethane 18.46
    DMS 6.19
    cumene 1.64
    2-octanol 2.77
    2-hexanone 5.45
    octyl acetate 3.14
    limonene 1.88
    1,2-dimethoxyethane 25.33
    ethyl orthosilicate 2.95
    tributyl phosphate 2.13
    diacetone alcohol 10.1
    N,N-dimethylaniline 6.18
    acrylonitrile 3.9
    aniline 7.68
    1,3-propanediol 11.65
    bromobenzene 3.64
    dibromomethane 4.46
    1,1,2,2-tetrachloroethane 11.95
    2-methyl-cyclohexyl acetate 4.61
    tetrabutyl urea 3.63
    diisobutyl methanol 1.86
    2-phenylethanol 11.07
    styrene 2.64
    dioctyl adipate 3.81
    dimethyl sulfate 9.18
    ethyl butyrate 3.63
    methyl lactate 8.14
    butyl lactate 9.51
    diethyl carbonate 2.08
    propanediol butyl ether 17.55
    triethyl orthoformate 4.58
    p-tert-butyltoluene 1.74
    methyl 4-tert-butylbenzoate 11.45
    morpholine 62.91
    tert-butylamine 2.08
    n-dodecanol 0.84
    dimethoxymethane 49.68
    ethylene carbonate 5.5
    cyrene 15.52
    2-ethoxyethyl acetate 14.05
    2-ethylhexyl acetate 4.33
    1,2,4-trichlorobenzene 5.73
    4-methylpyridine 13.78
    dibutyl ether 1.79
    2,6-dimethyl-4-heptanol 1.86
    DEF 12.05
    dimethyl isosorbide 22.96
    tetrachloroethylene 7.91
    eugenol 13.21
    triacetin 7.75
    span 80 12.52
    1,4-butanediol 3.88
    1,1-dichloroethane 3.86
    2-methyl-1-pentanol 4.65
    methyl formate 6.55
    2-methyl-1-butanol 6.54
    n-decane 0.11
    butyronitrile 3.3
    3,7-dimethyl-1-octanol 2.63
    1-chlorooctane 0.79
    1-chlorotetradecane 0.17
    n-nonane 0.1
    undecane 0.06
    tert-butylcyclohexane 0.24
    cyclooctane 0.14
    cyclopentanol 7.9
    tetrahydropyran 19.75
    tert-amyl methyl ether 3.88
    2,5,8-trioxanonane 18.96
    1-hexene 1.12
    2-isopropoxyethanol 11.93
    2,2,2-trifluoroethanol 1.86
    methyl butyrate 4.33

    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