Ergosterol Peroxide

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  • Identifiers

    CAS number
    2061-64-5

    Molecular formula
    C28H44O3

    SMILES
    C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 71.52%
    Sandalwood 39.82%
    Amber 37.83%
    Spicy 35.27%
    Fruity 32.4%
    Balsamic 30.9%
    Dry 30.87%
    Cedar 29.31%
    Vetiver 29.27%
    Herbal 28.19%

     

    Flavor
    Herbal 38.0%
    Herb 34.96%
    Spice 31.96%
    Wood 29.74%
    Green 29.04%
    Woody 27.67%
    Fresh 22.79%
    Cedarleaf 22.54%
    Waxy 21.49%
    Green tea 21.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.7

    pKa est.
    6.12 (neutral)

    Molecular weight
    428.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    384°C

    Flash point

    • 192.1 ˚C est.

  • Synonyms

    • Ergosterol peroxide
    • 2061-64-5
    • Ergosterol-5,8-peroxide
    • Ergosterol endoperoxide
    • Peroxyergosterol
    • Ergosterol 5alpha,8alpha-epidioxide
    • UG9TN81TGH
    • DTXSID501021533
    • NSC-31324
    • CHEBI:65858
    • (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
    • (22E,24R)-5alpha,8alpha-epidioxyergosta-6,22-dien-3beta-ol
    • 3-hydroxy-5,7-epidioxyergosta-6,22-diene
    • 5alpha,8alpha-Ergosta-6,22-dien-3beta-ol, 5,8-epidioxy-
    • Ergosta-6,22-dien-3-ol, 5,8-epidioxy-, (3beta,5alpha,8alpha,22E)-
    • (1S,2R,5R,6R,9R,10R,13S,15S)-5-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo(13.2.2.01,9.02,6.010,15)nonadec-18-en-13-ol
    • 5,8-epidioxyergosta-6,22-dien-3-ol
    • RefChem:921108
    • DTXCID001506550
    • CHEMBL434750
    • NSC31324
    • 5alpha,8alpha-epidioxy-22E-ergosta-6,22-dien-3beta-ol
    • (24R)-5alpha,8alpha-epidioxy-24-methylcholesta-6,22-dien-3beta-ol
    • NSC 31324
    • (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-ol
    • (3S,5S,8S,9R,10R,13R,14R,17R)-17-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-2H-5,8-epidioxycyclopenta[a]phenanthren-3-ol
    • UNII-UG9TN81TGH
    • (3beta,5alpha,8alpha,22E)-5,8-epidioxyergosta-6,22-dien-3-ol
    • 5.alpha.,8.alpha.-Ergosta-6,22-dien-3.beta.-ol, 5,8-epidioxy-
    • Ergosta-6,22-dien-3-ol, 5,8-epidioxy-, (3.beta.,5.alpha.,8.alpha.,22E)-
    • Ergosterol 5.alpha.,8.alpha.-epidioxide
    • Ergosterol 5-alpha,8-alpha-epidioxide
    • BRN 0096852
    • ERGOSTERYL PEROXIDE
    • 5-19-03-00043 (Beilstein Handbook Reference)
    • Ergosterol Peroxide_120246
    • orb1685020
    • SCHEMBL3281353
    • ERGOSTEROL 5,8-PEROXIDE
    • 5,8-Epidioxy-5-alpha,8-alpha-ergosta-6,22-dien-3-beta-ol
    • HY-N3845
    • BDBM50334064
    • AKOS040760078
    • EBC-466109
    • FE42618
    • (3S,5S,8S,9R,10R,13R,14R,17R)-17-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-2H-5,8-epidioxycyclopenta[a]phenanthren-3-ol
    • DA-63258
    • 5,8-epidioxiergosta-6,22-dien-3beta-ol
    • CS-0024320
    • 5.ALPHA.,8.ALPHA.-EPIDIOXYERGOSTEROL
    • G12469
    • 5.alpha.,22-dien-3.beta.-ol, 5,8-epidioxy-
    • 5alpha,8alpha-Epidioxyergosta-6,22-diene-3beta-ol
    • Q5385831
    • 5-alpha,8-alpha-ERGOSTA-6,22-DIEN-3-beta-OL, 5,8-EPIDIOXY-
    • 5alpha,8alpha-epidioxy-24(R)-methycholesta-6,22-dien-3beta-ol
    • 5alpha,8alpha-epidioxy-24(R)-methyl-cholesta-6,22-diene-3beta-ol
    • Ergosta-6, 5,8-epidioxy-, (3.beta.,5.alpha.,8.alpha.,22E)-
    • (22E)-5.ALPHA.,8.ALPHA.-EPIDIOXYERGOSTA-6,22-DIEN-3.BETA.-OL
    • (24R)-ERGOST-5.ALPHA.,8.ALPHA.-EPIDIOXY-6,22-DIEN-3.BETA.-OL
    • 3.BETA.-HYDROXY-5.ALPHA.,8.ALPHA.-EPIDIOXYERGOSTA-6,22-DIENE
    • Ergosta-6,22-dien-3-ol, 5,8-epidioxy-, (3-beta,5-alpha,8-alpha,22E)-
    • (22E,24R)-5.ALPHA.,8.ALPHA.-EPIDIOXYERGOSTA-6,22-DIEN-3.BETA.-OL
    • 5.ALPHA.,8.ALPHA.-EPIDOXY-(22E,24R)-ERGOSTA-6,22-DIEN-3.BETA.-OL
    • (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
    • 2061-64-5

  • Applications

    Ergosterol peroxide (CAS 2061-64-5) is a sterol peroxide natural product of interest primarily for research and development. In chemical manufacturing, it can be treated as an intermediate or building block for steroid synthesis and related compounds. In pharmaceutical and biological research, it is evaluated as a bioactive natural product and is used in mechanism studies, structure-activity exploration, and early-stage drug research in academic or non-commercial settings. Given its biological activity potential, it is also being explored as a prospective ingredient for cosmetics/personal care and as an elicitor in agricultural research to induce plant defense responses; however, use is subject to local regulations and formulation limits. Additionally, ergosterol peroxide may serve as an analytical reference material in phytochemical and microbiological analysis to support qualitative/quantitative assessments.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.63
    methanol 6.3
    isopropanol 17.19
    water 0.07
    ethyl acetate 62.67
    n-propanol 32.34
    acetone 43.16
    n-butanol 44.2
    acetonitrile 21.92
    DMF 51.69
    toluene 132.97
    isobutanol 30.16
    1,4-dioxane 108.88
    methyl acetate 41.34
    THF 190.91
    2-butanone 67.58
    n-pentanol 40.2
    sec-butanol 18.25
    n-hexane 5.78
    ethylene glycol 1.65
    NMP 122.08
    cyclohexane 13.27
    DMSO 27.49
    n-butyl acetate 67.3
    n-octanol 24.87
    chloroform 188.67
    n-propyl acetate 49.21
    acetic acid 26.03
    dichloromethane 117.46
    cyclohexanone 145.48
    propylene glycol 3.6
    isopropyl acetate 64.0
    DMAc 108.01
    2-ethoxyethanol 46.46
    isopentanol 43.19
    n-heptane 5.02
    ethyl formate 22.92
    1,2-dichloroethane 77.35
    n-hexanol 49.39
    2-methoxyethanol 40.12
    isobutyl acetate 53.2
    tetrachloromethane 32.65
    n-pentyl acetate 69.55
    transcutol 158.84
    n-heptanol 35.83
    ethylbenzene 50.81
    MIBK 65.32
    2-propoxyethanol 100.74
    tert-butanol 15.88
    MTBE 30.97
    2-butoxyethanol 74.57
    propionic acid 25.39
    o-xylene 66.66
    formic acid 6.41
    diethyl ether 59.44
    m-xylene 87.37
    p-xylene 57.5
    chlorobenzene 106.6
    dimethyl carbonate 34.06
    n-octane 1.67
    formamide 10.0
    cyclopentanone 143.07
    2-pentanone 74.78
    anisole 71.06
    cyclopentyl methyl ether 111.23
    gamma-butyrolactone 118.74
    1-methoxy-2-propanol 50.14
    pyridine 125.88
    3-pentanone 74.97
    furfural 92.6
    n-dodecane 1.52
    diethylene glycol 36.14
    diisopropyl ether 26.77
    tert-amyl alcohol 16.73
    acetylacetone 78.41
    n-hexadecane 1.94
    acetophenone 77.26
    methyl propionate 59.54
    isopentyl acetate 79.67
    trichloroethylene 163.37
    n-nonanol 29.62
    cyclohexanol 49.69
    benzyl alcohol 56.63
    2-ethylhexanol 37.5
    isooctanol 33.01
    dipropyl ether 43.18
    1,2-dichlorobenzene 95.62
    ethyl lactate 29.78
    propylene carbonate 65.21
    n-methylformamide 20.2
    2-pentanol 29.52
    n-pentane 6.76
    1-propoxy-2-propanol 73.45
    1-methoxy-2-propyl acetate 99.18
    2-(2-methoxypropoxy) propanol 63.12
    mesitylene 46.77
    ε-caprolactone 130.35
    p-cymene 32.39
    epichlorohydrin 134.8
    1,1,1-trichloroethane 80.59
    2-aminoethanol 7.26
    morpholine-4-carbaldehyde 129.41
    sulfolane 111.59
    2,2,4-trimethylpentane 4.33
    2-methyltetrahydrofuran 107.96
    n-hexyl acetate 75.21
    isooctane 4.17
    2-(2-butoxyethoxy)ethanol 80.67
    sec-butyl acetate 50.65
    tert-butyl acetate 64.44
    decalin 9.99
    glycerin 8.23
    diglyme 130.76
    acrylic acid 20.53
    isopropyl myristate 34.38
    n-butyric acid 56.62
    acetyl acetate 53.33
    di(2-ethylhexyl) phthalate 42.19
    ethyl propionate 52.92
    nitromethane 38.9
    1,2-diethoxyethane 64.41
    benzonitrile 62.66
    trioctyl phosphate 29.89
    1-bromopropane 60.02
    gamma-valerolactone 193.24
    n-decanol 20.21
    triethyl phosphate 37.26
    4-methyl-2-pentanol 28.06
    propionitrile 36.92
    vinylene carbonate 71.27
    1,1,2-trichlorotrifluoroethane 64.95
    DMS 59.03
    cumene 33.95
    2-octanol 20.42
    2-hexanone 59.12
    octyl acetate 40.84
    limonene 36.26
    1,2-dimethoxyethane 68.96
    ethyl orthosilicate 39.57
    tributyl phosphate 31.08
    diacetone alcohol 54.18
    N,N-dimethylaniline 53.11
    acrylonitrile 35.06
    aniline 78.27
    1,3-propanediol 20.6
    bromobenzene 126.25
    dibromomethane 91.5
    1,1,2,2-tetrachloroethane 121.53
    2-methyl-cyclohexyl acetate 67.03
    tetrabutyl urea 43.25
    diisobutyl methanol 22.69
    2-phenylethanol 74.41
    styrene 56.06
    dioctyl adipate 49.98
    dimethyl sulfate 45.4
    ethyl butyrate 55.96
    methyl lactate 29.03
    butyl lactate 52.31
    diethyl carbonate 38.31
    propanediol butyl ether 41.62
    triethyl orthoformate 53.53
    p-tert-butyltoluene 29.71
    methyl 4-tert-butylbenzoate 79.35
    morpholine 110.99
    tert-butylamine 12.86
    n-dodecanol 13.88
    dimethoxymethane 71.06
    ethylene carbonate 66.64
    cyrene 71.71
    2-ethoxyethyl acetate 96.14
    2-ethylhexyl acetate 71.54
    1,2,4-trichlorobenzene 112.99
    4-methylpyridine 125.63
    dibutyl ether 27.94
    2,6-dimethyl-4-heptanol 22.69
    DEF 77.06
    dimethyl isosorbide 113.83
    tetrachloroethylene 84.99
    eugenol 76.17
    triacetin 78.78
    span 80 56.08
    1,4-butanediol 10.29
    1,1-dichloroethane 69.03
    2-methyl-1-pentanol 40.29
    methyl formate 14.94
    2-methyl-1-butanol 40.53
    n-decane 3.17
    butyronitrile 41.47
    3,7-dimethyl-1-octanol 27.93
    1-chlorooctane 17.59
    1-chlorotetradecane 6.85
    n-nonane 2.33
    undecane 2.09
    tert-butylcyclohexane 6.82
    cyclooctane 6.32
    cyclopentanol 39.71
    tetrahydropyran 119.63
    tert-amyl methyl ether 32.7
    2,5,8-trioxanonane 87.55
    1-hexene 21.67
    2-isopropoxyethanol 44.83
    2,2,2-trifluoroethanol 15.8
    methyl butyrate 56.32

    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