Ergost-5-en-26-oic acid, 1-(acetyloxy)-3,20,22,28-tetrahydroxy-, gamma-lactone, (1alpha,3beta,22R,25R)-

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  • Identifiers

    CAS number
    76994-38-2

    Molecular formula
    C30H46O7

    SMILES
    C[C@@H]1[C@@H](COC1=O)C[C@H]([C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)OC(=O)C)C)C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 52.73%
    Odorless 42.54%
    Balsamic 32.91%
    Amber 30.57%
    Sweet 28.39%
    Mint 27.52%
    Sandalwood 26.79%
    Cooling 26.52%
    Cedar 25.98%
    Spicy 25.58%

     

    Flavor
    Bitter 63.56%
    Fruity 30.02%
    Odorless 26.53%
    Fatty 24.93%
    Sweet-like 23.34%
    Fruit 22.56%
    Cedarleaf 22.29%
    Minty 21.46%
    Old wood 20.63%
    Ripe apricot 20.56%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    5.05 (weak acid)

    Molecular weight
    518.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    182°C

    Flash point

    • 254.45 ˚C est.

  • Synonyms

    • 76994-38-2
    • ((1S,3R,8S,9S,10R,13S,14S,17S)-17-((2R,3R)-2,3-dihydroxy-4-((3S,4R)-4-methyl-5-oxooxolan-3-yl)butan-2-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-1-yl) acetate
    • [(1S,3R,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4R)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
    • RefChem:137526
    • Ergost-5-en-26-oic acid, 1-(acetyloxy)-3,20,22,28-tetrahydroxy-, gamma-lactone, (1alpha,3beta,22R,25R)-
    • DTXSID201120011
    • (22R,25R)-3beta,20,22-Trihydroxy-26-oxo-26,28-epoxyergost-5-en-1alpha-yl acetate
    • Ergost-5-en-26-oic acid, 1-(acetyloxy)-3,20,22,28-tetrahydroxy-, I(3)-lactone, (1I+/-,3I(2),22R,25R)-
    • 76994-38-2

  • Applications

    Ergost-5-en-26-oic acid, 1-(acetyloxy)-3,20,22,28-tetrahydroxy-, gamma-lactone, (1alpha,3beta,22R,25R)- (CAS 76994-38-2) is viewed as an intermediate and building block for steroid synthesis in pharmaceutical research, supporting the development of semi-synthetic steroid compounds; in cosmetics and personal care, it may be evaluated as a precursor or intermediate for steroid-based actives or skin-care derivatives; in fragrance research, gamma-lactone-containing motifs are common, so it may be considered for fragrance chemistry as a potential precursor or ingredient in fragrance formulations; in chemical research and development, it can serve as a reference standard and a chiral building block for sterol-derived derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.27
    methanol 31.12
    isopropanol 2.97
    water 0.04
    ethyl acetate 3.13
    n-propanol 7.13
    acetone 8.78
    n-butanol 3.77
    acetonitrile 2.69
    DMF 55.02
    toluene 1.33
    isobutanol 2.36
    1,4-dioxane 20.26
    methyl acetate 3.43
    THF 40.89
    2-butanone 5.69
    n-pentanol 2.75
    sec-butanol 1.32
    n-hexane 0.05
    ethylene glycol 3.16
    NMP 35.66
    cyclohexane 0.07
    DMSO 38.3
    n-butyl acetate 1.87
    n-octanol 1.5
    chloroform 14.43
    n-propyl acetate 1.91
    acetic acid 20.96
    dichloromethane 9.71
    cyclohexanone 10.56
    propylene glycol 4.17
    isopropyl acetate 2.03
    DMAc 40.22
    2-ethoxyethanol 20.62
    isopentanol 1.88
    n-heptane 0.04
    ethyl formate 3.76
    1,2-dichloroethane 3.64
    n-hexanol 2.23
    2-methoxyethanol 44.26
    isobutyl acetate 1.35
    tetrachloromethane 1.16
    n-pentyl acetate 3.32
    transcutol 26.09
    n-heptanol 2.41
    ethylbenzene 0.62
    MIBK 2.68
    2-propoxyethanol 27.1
    tert-butanol 1.41
    MTBE 1.02
    2-butoxyethanol 15.85
    propionic acid 5.12
    o-xylene 0.72
    formic acid 16.3
    diethyl ether 2.09
    m-xylene 0.88
    p-xylene 0.68
    chlorobenzene 2.06
    dimethyl carbonate 5.56
    n-octane 0.02
    formamide 17.45
    cyclopentanone 20.23
    2-pentanone 4.23
    anisole 3.16
    cyclopentyl methyl ether 4.72
    gamma-butyrolactone 20.63
    1-methoxy-2-propanol 23.74
    pyridine 13.13
    3-pentanone 3.0
    furfural 21.01
    n-dodecane 0.02
    diethylene glycol 22.65
    diisopropyl ether 0.33
    tert-amyl alcohol 0.99
    acetylacetone 8.48
    n-hexadecane 0.02
    acetophenone 4.31
    methyl propionate 4.78
    isopentyl acetate 1.91
    trichloroethylene 13.03
    n-nonanol 1.67
    cyclohexanol 1.58
    benzyl alcohol 5.33
    2-ethylhexanol 0.81
    isooctanol 1.63
    dipropyl ether 1.21
    1,2-dichlorobenzene 1.97
    ethyl lactate 3.06
    propylene carbonate 6.36
    n-methylformamide 24.05
    2-pentanol 0.98
    n-pentane 0.05
    1-propoxy-2-propanol 10.51
    1-methoxy-2-propyl acetate 6.44
    2-(2-methoxypropoxy) propanol 8.45
    mesitylene 0.42
    ε-caprolactone 9.97
    p-cymene 0.36
    epichlorohydrin 25.18
    1,1,1-trichloroethane 2.06
    2-aminoethanol 9.93
    morpholine-4-carbaldehyde 51.03
    sulfolane 30.13
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 5.79
    n-hexyl acetate 3.64
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 13.6
    sec-butyl acetate 1.04
    tert-butyl acetate 2.22
    decalin 0.05
    glycerin 12.24
    diglyme 26.6
    acrylic acid 7.48
    isopropyl myristate 0.78
    n-butyric acid 7.34
    acetyl acetate 3.27
    di(2-ethylhexyl) phthalate 2.2
    ethyl propionate 1.83
    nitromethane 28.17
    1,2-diethoxyethane 3.65
    benzonitrile 2.94
    trioctyl phosphate 1.29
    1-bromopropane 1.01
    gamma-valerolactone 56.99
    n-decanol 0.8
    triethyl phosphate 1.24
    4-methyl-2-pentanol 0.74
    propionitrile 2.21
    vinylene carbonate 9.53
    1,1,2-trichlorotrifluoroethane 29.81
    DMS 3.62
    cumene 0.4
    2-octanol 0.83
    2-hexanone 2.73
    octyl acetate 1.41
    limonene 0.4
    1,2-dimethoxyethane 20.66
    ethyl orthosilicate 1.21
    tributyl phosphate 1.09
    diacetone alcohol 5.61
    N,N-dimethylaniline 2.26
    acrylonitrile 4.65
    aniline 3.29
    1,3-propanediol 14.39
    bromobenzene 1.64
    dibromomethane 3.96
    1,1,2,2-tetrachloroethane 9.05
    2-methyl-cyclohexyl acetate 2.13
    tetrabutyl urea 1.9
    diisobutyl methanol 0.41
    2-phenylethanol 5.1
    styrene 0.72
    dioctyl adipate 2.02
    dimethyl sulfate 10.45
    ethyl butyrate 1.46
    methyl lactate 7.81
    butyl lactate 4.93
    diethyl carbonate 1.02
    propanediol butyl ether 12.48
    triethyl orthoformate 1.76
    p-tert-butyltoluene 0.34
    methyl 4-tert-butylbenzoate 5.89
    morpholine 26.61
    tert-butylamine 0.4
    n-dodecanol 0.39
    dimethoxymethane 33.12
    ethylene carbonate 6.48
    cyrene 13.11
    2-ethoxyethyl acetate 8.14
    2-ethylhexyl acetate 1.36
    1,2,4-trichlorobenzene 3.1
    4-methylpyridine 6.88
    dibutyl ether 0.7
    2,6-dimethyl-4-heptanol 0.41
    DEF 6.79
    dimethyl isosorbide 13.18
    tetrachloroethylene 7.09
    eugenol 8.06
    triacetin 5.86
    span 80 7.27
    1,4-butanediol 4.86
    1,1-dichloroethane 2.24
    2-methyl-1-pentanol 1.49
    methyl formate 13.61
    2-methyl-1-butanol 1.68
    n-decane 0.05
    butyronitrile 1.97
    3,7-dimethyl-1-octanol 0.92
    1-chlorooctane 0.34
    1-chlorotetradecane 0.08
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.04
    cyclooctane 0.03
    cyclopentanol 2.99
    tetrahydropyran 5.71
    tert-amyl methyl ether 0.86
    2,5,8-trioxanonane 14.8
    1-hexene 0.24
    2-isopropoxyethanol 8.26
    2,2,2-trifluoroethanol 6.92
    methyl butyrate 2.51

    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