Ergost-2-en-26-oic acid, 6,7-epoxy-5,14,22-trihydroxy-1-oxo-, delta-lactone, (5alpha,6alpha,7alpha,22R,25R)-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    114332-66-0

    Molecular formula
    C28H40O6

    SMILES
    C[C@H]1C[C@@H](OC(=O)[C@@H]1C)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 46.69%
    Spicy 40.45%
    Odorless 37.6%
    Mint 25.14%
    Cooling 23.12%
    Herbal 21.89%
    Sweet 19.88%
    Lactonic 19.66%
    Balsamic 19.57%
    Earthy 19.41%

     

    Flavor
    Bitter 85.97%
    Cedarleaf 23.56%
    Fatty 22.92%
    Sweet-like 21.41%
    Lovage 20.03%
    Ripe apricot 19.83%
    Red fruit 19.44%
    Basil 19.38%
    Beet 19.21%
    Parsley 19.2%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    5.54 (weak acid)

    Molecular weight
    472.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    146°C

    Flash point

    • 210.98 ˚C est.

  • Synonyms

    • 114332-66-0
    • (1S,2S,4S,5R,10R,11S,14R,15R,18R)-15-((1S)-1-((2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl)ethyl)-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadec-7-en-9-one
    • (1S,2S,4S,5R,10R,11S,14R,15R,18R)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
    • RefChem:137525
    • Ergost-2-en-26-oic acid, 6,7-epoxy-5,14,22-trihydroxy-1-oxo-, delta-lactone, (5alpha,6alpha,7alpha,22R,25R)-
    • DTXSID101120094
    • (22R,25R)-5,14-Dihydroxy-5alpha,6alpha,7beta-6,7:22,26-diepoxyergost-2-ene-1,26-dione
    • Ergost-2-en-26-oic acid, 6,7-epoxy-5,14,22-trihydroxy-1-oxo-, I -lactone, (5I+/-,6I+/-,7I+/-,22R,25R)-
    • 114332-66-0

  • Applications

    Ergost-2-en-26-oic acid, 6,7-epoxy-5,14,22-trihydroxy-1-oxo-, delta-lactone, (5alpha,6alpha,7alpha,22R,25R)- (CAS 114332-66-0) is primarily used as an intermediate and building block in pharmaceutical synthesis for steroidal frameworks and related derivatives. It may serve as a platform for medicinal chemistry programs to explore steroid-derived compounds and acts as a chiral building block for asymmetric synthesis. Additionally, it can be used as a reference material in analytical method development and process development for scalable production of multi-functional, steroid-like molecules.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.93
    methanol 14.55
    isopropanol 6.0
    water 0.05
    ethyl acetate 13.18
    n-propanol 9.51
    acetone 23.15
    n-butanol 7.12
    acetonitrile 13.33
    DMF 50.59
    toluene 8.43
    isobutanol 5.56
    1,4-dioxane 34.39
    methyl acetate 14.13
    THF 61.94
    2-butanone 19.91
    n-pentanol 6.03
    sec-butanol 3.13
    n-hexane 0.23
    ethylene glycol 4.2
    NMP 50.38
    cyclohexane 0.5
    DMSO 47.6
    n-butyl acetate 8.14
    n-octanol 2.69
    chloroform 32.11
    n-propyl acetate 7.9
    acetic acid 30.72
    dichloromethane 20.73
    cyclohexanone 32.78
    propylene glycol 4.2
    isopropyl acetate 10.59
    DMAc 56.55
    2-ethoxyethanol 19.54
    isopentanol 5.69
    n-heptane 0.23
    ethyl formate 8.61
    1,2-dichloroethane 12.63
    n-hexanol 6.76
    2-methoxyethanol 33.42
    isobutyl acetate 6.43
    tetrachloromethane 4.56
    n-pentyl acetate 9.14
    transcutol 31.17
    n-heptanol 5.03
    ethylbenzene 3.15
    MIBK 10.43
    2-propoxyethanol 34.45
    tert-butanol 5.0
    MTBE 4.26
    2-butoxyethanol 19.76
    propionic acid 13.21
    o-xylene 4.47
    formic acid 15.28
    diethyl ether 7.67
    m-xylene 4.68
    p-xylene 3.84
    chlorobenzene 10.27
    dimethyl carbonate 16.23
    n-octane 0.1
    formamide 21.42
    cyclopentanone 46.34
    2-pentanone 16.27
    anisole 9.33
    cyclopentyl methyl ether 14.38
    gamma-butyrolactone 44.42
    1-methoxy-2-propanol 27.02
    pyridine 30.31
    3-pentanone 14.21
    furfural 34.12
    n-dodecane 0.08
    diethylene glycol 26.11
    diisopropyl ether 2.12
    tert-amyl alcohol 3.13
    acetylacetone 24.32
    n-hexadecane 0.1
    acetophenone 12.66
    methyl propionate 16.75
    isopentyl acetate 8.61
    trichloroethylene 32.98
    n-nonanol 3.38
    cyclohexanol 5.24
    benzyl alcohol 11.06
    2-ethylhexanol 3.3
    isooctanol 3.98
    dipropyl ether 4.32
    1,2-dichlorobenzene 9.2
    ethyl lactate 8.03
    propylene carbonate 17.63
    n-methylformamide 22.62
    2-pentanol 3.16
    n-pentane 0.24
    1-propoxy-2-propanol 17.37
    1-methoxy-2-propyl acetate 19.18
    2-(2-methoxypropoxy) propanol 14.83
    mesitylene 2.49
    ε-caprolactone 25.72
    p-cymene 2.14
    epichlorohydrin 44.2
    1,1,1-trichloroethane 11.02
    2-aminoethanol 8.55
    morpholine-4-carbaldehyde 53.4
    sulfolane 54.5
    2,2,4-trimethylpentane 0.18
    2-methyltetrahydrofuran 16.53
    n-hexyl acetate 9.62
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 18.95
    sec-butyl acetate 5.74
    tert-butyl acetate 10.27
    decalin 0.34
    glycerin 12.09
    diglyme 34.33
    acrylic acid 17.44
    isopropyl myristate 3.25
    n-butyric acid 17.37
    acetyl acetate 14.28
    di(2-ethylhexyl) phthalate 6.85
    ethyl propionate 8.22
    nitromethane 45.69
    1,2-diethoxyethane 8.46
    benzonitrile 11.12
    trioctyl phosphate 4.19
    1-bromopropane 4.68
    gamma-valerolactone 76.13
    n-decanol 2.0
    triethyl phosphate 5.36
    4-methyl-2-pentanol 2.94
    propionitrile 11.18
    vinylene carbonate 22.06
    1,1,2-trichlorotrifluoroethane 36.4
    DMS 12.41
    cumene 2.05
    2-octanol 1.99
    2-hexanone 9.69
    octyl acetate 4.94
    limonene 2.51
    1,2-dimethoxyethane 25.17
    ethyl orthosilicate 4.98
    tributyl phosphate 3.97
    diacetone alcohol 15.46
    N,N-dimethylaniline 6.23
    acrylonitrile 17.34
    aniline 12.44
    1,3-propanediol 14.46
    bromobenzene 9.72
    dibromomethane 12.62
    1,1,2,2-tetrachloroethane 21.77
    2-methyl-cyclohexyl acetate 8.3
    tetrabutyl urea 6.17
    diisobutyl methanol 2.03
    2-phenylethanol 13.64
    styrene 3.84
    dioctyl adipate 6.8
    dimethyl sulfate 26.26
    ethyl butyrate 6.67
    methyl lactate 16.57
    butyl lactate 9.86
    diethyl carbonate 5.39
    propanediol butyl ether 12.24
    triethyl orthoformate 6.54
    p-tert-butyltoluene 2.03
    methyl 4-tert-butylbenzoate 14.92
    morpholine 35.62
    tert-butylamine 1.93
    n-dodecanol 1.21
    dimethoxymethane 40.7
    ethylene carbonate 18.1
    cyrene 21.72
    2-ethoxyethyl acetate 17.98
    2-ethylhexyl acetate 6.71
    1,2,4-trichlorobenzene 13.22
    4-methylpyridine 21.16
    dibutyl ether 1.99
    2,6-dimethyl-4-heptanol 2.03
    DEF 16.82
    dimethyl isosorbide 25.34
    tetrachloroethylene 16.72
    eugenol 15.69
    triacetin 15.34
    span 80 12.19
    1,4-butanediol 6.38
    1,1-dichloroethane 9.85
    2-methyl-1-pentanol 4.36
    methyl formate 16.6
    2-methyl-1-butanol 4.49
    n-decane 0.18
    butyronitrile 8.45
    3,7-dimethyl-1-octanol 2.62
    1-chlorooctane 1.09
    1-chlorotetradecane 0.39
    n-nonane 0.14
    undecane 0.12
    tert-butylcyclohexane 0.27
    cyclooctane 0.22
    cyclopentanol 7.88
    tetrahydropyran 16.91
    tert-amyl methyl ether 3.39
    2,5,8-trioxanonane 23.53
    1-hexene 1.04
    2-isopropoxyethanol 12.77
    2,2,2-trifluoroethanol 14.43
    methyl butyrate 9.53

    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