Ergost-2-en-26-oic acid, 5,6-epoxy-4,16,20,22,23-pentahydroxy-1-oxo-, gamma-lactone, (4beta,5beta,6beta,16beta,22R,23R,25R)-

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  • Identifiers

    CAS number
    71801-45-1

    Molecular formula
    C28H40O8

    SMILES
    C[C@@H]1[C@H](C(=O)O[C@H]1[C@H]([C@@](C)([C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 60.02%
    Woody 34.03%
    Spicy 26.86%
    Sweet 24.99%
    Cooling 23.24%
    Mint 19.66%
    Milky 17.66%
    Savory 17.23%
    Balsamic 17.02%
    Warm 15.64%

     

    Flavor
    Bitter 85.69%
    Sweet-like 24.07%
    Odorless 23.67%
    Bland 23.17%
    Fatty 22.72%
    Cedarleaf 22.08%
    Ripe apricot 19.27%
    Lovage 19.11%
    Leaves 18.88%
    Red fruit 18.86%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    5.09 (weak acid)

    Molecular weight
    504.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    400°C

    Flash point

    • 215.15 ˚C est.

  • Synonyms

    • DTXSID00316299
    • IxoA cpd
    • RefChem:921098
    • DTXCID801748619
    • Ergost-2-en-26-oic acid, 5,6-epoxy-4,16,20,22,23-pentahydroxy-1-oxo-, gamma-lactone, (4beta,5beta,6beta,16beta,22R,23R,25R)-
    • 15-(1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl)-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.0^(2,7).0^(7,9).0^(12,16))octadec-4-en-3-one
    • 15-(1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl)-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one
    • 71801-45-1
    • Ixocarpalactone A
    • CHEMBL4871909
    • (4S,4aR,5aR,6aS,6bS,8S,9R,9aS,11aS,11bR)-9-{(1R,2R)-1-[(2R,3R,4R)-3,4-Dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl}-4,8-dihydroxy-9a,11b-dimethyl-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one
    • 71801-45-1

  • Applications

    For Ergost-2-en-26-oic acid, 5,6-epoxy-4,16,20,22,23-pentahydroxy-1-oxo-, gamma-lactone, (4beta,5beta,6beta,16beta,22R,23R,25R)- (CAS 71801-45-1), the compound is mainly encountered as a chemical intermediate and chiral building block in pharmaceutical and agrochemical syntheses, providing a stereochemically defined scaffold for downstream functionalization. It is often evaluated for cosmetic and personal-care research as a sterol-derived core that can influence formulation behavior and compatibility. Additionally, it can be used in polymer and materials science as a precursor or cross-linking scaffold for lactone-containing derivatives, and in research or industrial settings as a substrate for enzymatic or chemical transformations to access related derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.64
    methanol 28.09
    isopropanol 2.1
    water 0.09
    ethyl acetate 4.57
    n-propanol 3.97
    acetone 17.77
    n-butanol 2.23
    acetonitrile 7.1
    DMF 47.43
    toluene 1.46
    isobutanol 1.67
    1,4-dioxane 19.26
    methyl acetate 5.65
    THF 44.52
    2-butanone 7.89
    n-pentanol 1.95
    sec-butanol 0.96
    n-hexane 0.08
    ethylene glycol 5.96
    NMP 35.83
    cyclohexane 0.13
    DMSO 67.58
    n-butyl acetate 2.55
    n-octanol 1.24
    chloroform 9.46
    n-propyl acetate 2.66
    acetic acid 28.73
    dichloromethane 8.5
    cyclohexanone 12.3
    propylene glycol 3.36
    isopropyl acetate 2.94
    DMAc 33.58
    2-ethoxyethanol 13.23
    isopentanol 1.48
    n-heptane 0.08
    ethyl formate 4.95
    1,2-dichloroethane 4.89
    n-hexanol 2.02
    2-methoxyethanol 29.4
    isobutyl acetate 1.82
    tetrachloromethane 1.23
    n-pentyl acetate 3.38
    transcutol 14.09
    n-heptanol 1.98
    ethylbenzene 0.69
    MIBK 3.44
    2-propoxyethanol 17.15
    tert-butanol 1.56
    MTBE 1.22
    2-butoxyethanol 9.89
    propionic acid 5.89
    o-xylene 0.8
    formic acid 24.72
    diethyl ether 2.72
    m-xylene 0.88
    p-xylene 0.8
    chlorobenzene 2.14
    dimethyl carbonate 7.58
    n-octane 0.05
    formamide 28.96
    cyclopentanone 26.27
    2-pentanone 5.61
    anisole 2.65
    cyclopentyl methyl ether 5.11
    gamma-butyrolactone 26.75
    1-methoxy-2-propanol 14.55
    pyridine 11.81
    3-pentanone 4.49
    furfural 18.79
    n-dodecane 0.04
    diethylene glycol 19.53
    diisopropyl ether 0.52
    tert-amyl alcohol 0.93
    acetylacetone 11.67
    n-hexadecane 0.04
    acetophenone 4.01
    methyl propionate 6.27
    isopentyl acetate 2.35
    trichloroethylene 11.83
    n-nonanol 1.42
    cyclohexanol 1.37
    benzyl alcohol 3.55
    2-ethylhexanol 0.93
    isooctanol 1.38
    dipropyl ether 1.64
    1,2-dichlorobenzene 1.94
    ethyl lactate 3.17
    propylene carbonate 7.57
    n-methylformamide 24.12
    2-pentanol 0.81
    n-pentane 0.08
    1-propoxy-2-propanol 6.95
    1-methoxy-2-propyl acetate 6.66
    2-(2-methoxypropoxy) propanol 6.35
    mesitylene 0.45
    ε-caprolactone 9.08
    p-cymene 0.5
    epichlorohydrin 25.9
    1,1,1-trichloroethane 2.58
    2-aminoethanol 8.17
    morpholine-4-carbaldehyde 36.68
    sulfolane 37.15
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 6.81
    n-hexyl acetate 3.45
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 9.21
    sec-butyl acetate 1.44
    tert-butyl acetate 2.99
    decalin 0.08
    glycerin 11.61
    diglyme 17.5
    acrylic acid 10.48
    isopropyl myristate 0.99
    n-butyric acid 6.0
    acetyl acetate 5.41
    di(2-ethylhexyl) phthalate 2.26
    ethyl propionate 2.54
    nitromethane 45.36
    1,2-diethoxyethane 3.85
    benzonitrile 3.35
    trioctyl phosphate 1.48
    1-bromopropane 1.32
    gamma-valerolactone 51.35
    n-decanol 0.83
    triethyl phosphate 1.51
    4-methyl-2-pentanol 0.74
    propionitrile 3.99
    vinylene carbonate 9.58
    1,1,2-trichlorotrifluoroethane 23.49
    DMS 4.13
    cumene 0.44
    2-octanol 0.79
    2-hexanone 3.3
    octyl acetate 1.69
    limonene 0.64
    1,2-dimethoxyethane 15.52
    ethyl orthosilicate 1.34
    tributyl phosphate 1.3
    diacetone alcohol 6.01
    N,N-dimethylaniline 1.81
    acrylonitrile 8.22
    aniline 2.84
    1,3-propanediol 9.45
    bromobenzene 1.76
    dibromomethane 4.16
    1,1,2,2-tetrachloroethane 6.82
    2-methyl-cyclohexyl acetate 2.4
    tetrabutyl urea 2.24
    diisobutyl methanol 0.51
    2-phenylethanol 4.21
    styrene 0.79
    dioctyl adipate 2.16
    dimethyl sulfate 13.92
    ethyl butyrate 2.01
    methyl lactate 8.5
    butyl lactate 3.65
    diethyl carbonate 1.53
    propanediol butyl ether 6.87
    triethyl orthoformate 1.91
    p-tert-butyltoluene 0.44
    methyl 4-tert-butylbenzoate 5.02
    morpholine 19.42
    tert-butylamine 0.5
    n-dodecanol 0.49
    dimethoxymethane 29.67
    ethylene carbonate 7.12
    cyrene 11.4
    2-ethoxyethyl acetate 7.45
    2-ethylhexyl acetate 1.74
    1,2,4-trichlorobenzene 2.85
    4-methylpyridine 5.93
    dibutyl ether 0.81
    2,6-dimethyl-4-heptanol 0.51
    DEF 6.88
    dimethyl isosorbide 11.91
    tetrachloroethylene 6.14
    eugenol 6.13
    triacetin 5.35
    span 80 5.56
    1,4-butanediol 4.07
    1,1-dichloroethane 2.64
    2-methyl-1-pentanol 1.25
    methyl formate 17.55
    2-methyl-1-butanol 1.19
    n-decane 0.08
    butyronitrile 2.7
    3,7-dimethyl-1-octanol 0.89
    1-chlorooctane 0.44
    1-chlorotetradecane 0.14
    n-nonane 0.06
    undecane 0.05
    tert-butylcyclohexane 0.06
    cyclooctane 0.06
    cyclopentanol 2.88
    tetrahydropyran 6.29
    tert-amyl methyl ether 1.0
    2,5,8-trioxanonane 11.66
    1-hexene 0.33
    2-isopropoxyethanol 6.19
    2,2,2-trifluoroethanol 11.32
    methyl butyrate 3.21

    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