Withangulatin A

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  • Identifiers

    CAS number
    120824-03-5

    Molecular formula
    C30H38O8

    SMILES
    CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2=C[C@@H]([C@@]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)OC(=O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 49.63%
    Woody 32.28%
    Spicy 25.35%
    Burnt 18.19%
    Milky 17.68%
    Mint 17.51%
    Roasted 17.29%
    Lactonic 17.2%
    Nutty 16.98%
    Sweet 16.87%

     

    Flavor
    Bitter 92.41%
    Cedarleaf 21.6%
    Bland 21.36%
    Sweet-like 21.01%
    Lovage 19.51%
    Ripe apricot 19.33%
    Parsley 19.18%
    Leaves 18.81%
    Red fruit 18.8%
    Basil 18.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    4.38 (weak acid)

    Molecular weight
    526.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    525°C

    Flash point

    • 201.83 ˚C est.

  • Synonyms

    • Withangulatin A
    • 120824-03-5
    • [(1S,2R,6S,7R,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate
    • ((1S,2R,6S,7R,9R,11R,12R,13S,16R)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadeca-4,14-dien-13-yl) acetate
    • RefChem:194914
    • orb1981953
    • CHEMBL4786754
    • SCHEMBL28239891
    • DTXSID60923569
    • CHEBI:168477
    • GLXC-22943
    • HY-N10303
    • DA-68705
    • CS-0373796
    • 4,14-Dihydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,16,24-trien-15-yl acetate
    • (22R)-4beta,14-Dihydroxy-1,26-dioxo-5beta,6beta-5,6:22,26-diepoxyergosta-2,16,24-trien-15alpha-yl acetate
    • Ergosta-2,16,24-trien-26-oic acid, 15-(acetyloxy)-5,6-epoxy-4,14,22-trihydroxy-1-oxo-, delta-lactone, (4beta,5alpha,6beta,15alpha,22R)-
    • 120824-03-5

  • Applications

    Withangulatin A (CAS 120824-03-5) is a natural product whose applications are primarily as an intermediate in organic synthesis for pharmaceutical and specialty chemicals; it has been evaluated for fragrance/odorant potential and may be used in cosmetics/personal care as a specialty ingredient; it is of interest in industrial manufacturing as a building block for polymers or coatings; and it is used in research settings to explore biological activity and synthetic utility, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.2
    methanol 8.39
    isopropanol 1.78
    water 0.02
    ethyl acetate 5.48
    n-propanol 2.73
    acetone 16.83
    n-butanol 1.81
    acetonitrile 8.34
    DMF 32.95
    toluene 2.25
    isobutanol 1.45
    1,4-dioxane 18.66
    methyl acetate 8.46
    THF 27.18
    2-butanone 10.91
    n-pentanol 1.86
    sec-butanol 1.03
    n-hexane 0.07
    ethylene glycol 2.51
    NMP 36.37
    cyclohexane 0.12
    DMSO 34.53
    n-butyl acetate 2.7
    n-octanol 0.79
    chloroform 16.69
    n-propyl acetate 3.72
    acetic acid 21.83
    dichloromethane 12.23
    cyclohexanone 14.76
    propylene glycol 1.84
    isopropyl acetate 3.37
    DMAc 38.38
    2-ethoxyethanol 9.61
    isopentanol 1.33
    n-heptane 0.05
    ethyl formate 4.58
    1,2-dichloroethane 6.28
    n-hexanol 1.49
    2-methoxyethanol 15.1
    isobutyl acetate 2.39
    tetrachloromethane 1.56
    n-pentyl acetate 3.01
    transcutol 10.42
    n-heptanol 1.27
    ethylbenzene 0.97
    MIBK 3.33
    2-propoxyethanol 13.68
    tert-butanol 1.52
    MTBE 1.34
    2-butoxyethanol 6.94
    propionic acid 6.43
    o-xylene 1.2
    formic acid 10.31
    diethyl ether 2.39
    m-xylene 1.1
    p-xylene 1.37
    chlorobenzene 3.39
    dimethyl carbonate 8.79
    n-octane 0.03
    formamide 14.37
    cyclopentanone 25.7
    2-pentanone 6.05
    anisole 3.49
    cyclopentyl methyl ether 4.09
    gamma-butyrolactone 25.5
    1-methoxy-2-propanol 9.16
    pyridine 15.52
    3-pentanone 5.64
    furfural 18.95
    n-dodecane 0.03
    diethylene glycol 12.34
    diisopropyl ether 0.51
    tert-amyl alcohol 1.0
    acetylacetone 11.98
    n-hexadecane 0.03
    acetophenone 5.47
    methyl propionate 7.55
    isopentyl acetate 2.39
    trichloroethylene 18.01
    n-nonanol 1.01
    cyclohexanol 1.48
    benzyl alcohol 4.3
    2-ethylhexanol 0.74
    isooctanol 0.99
    dipropyl ether 1.46
    1,2-dichlorobenzene 2.96
    ethyl lactate 3.35
    propylene carbonate 7.85
    n-methylformamide 14.65
    2-pentanol 0.73
    n-pentane 0.05
    1-propoxy-2-propanol 5.71
    1-methoxy-2-propyl acetate 6.16
    2-(2-methoxypropoxy) propanol 5.54
    mesitylene 0.55
    ε-caprolactone 11.45
    p-cymene 0.49
    epichlorohydrin 24.18
    1,1,1-trichloroethane 4.96
    2-aminoethanol 3.77
    morpholine-4-carbaldehyde 33.4
    sulfolane 33.99
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 6.1
    n-hexyl acetate 3.09
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 6.99
    sec-butyl acetate 2.04
    tert-butyl acetate 3.11
    decalin 0.08
    glycerin 5.59
    diglyme 14.11
    acrylic acid 9.39
    isopropyl myristate 0.97
    n-butyric acid 6.33
    acetyl acetate 6.59
    di(2-ethylhexyl) phthalate 2.23
    ethyl propionate 3.48
    nitromethane 42.11
    1,2-diethoxyethane 3.32
    benzonitrile 4.51
    trioctyl phosphate 1.29
    1-bromopropane 1.57
    gamma-valerolactone 48.9
    n-decanol 0.6
    triethyl phosphate 1.69
    4-methyl-2-pentanol 0.61
    propionitrile 5.19
    vinylene carbonate 10.61
    1,1,2-trichlorotrifluoroethane 20.54
    DMS 4.58
    cumene 0.57
    2-octanol 0.55
    2-hexanone 4.69
    octyl acetate 1.61
    limonene 0.57
    1,2-dimethoxyethane 13.75
    ethyl orthosilicate 1.51
    tributyl phosphate 1.25
    diacetone alcohol 5.39
    N,N-dimethylaniline 2.29
    acrylonitrile 10.06
    aniline 3.68
    1,3-propanediol 5.5
    bromobenzene 3.22
    dibromomethane 6.02
    1,1,2,2-tetrachloroethane 10.96
    2-methyl-cyclohexyl acetate 2.7
    tetrabutyl urea 2.33
    diisobutyl methanol 0.44
    2-phenylethanol 4.33
    styrene 1.24
    dioctyl adipate 2.35
    dimethyl sulfate 14.03
    ethyl butyrate 2.38
    methyl lactate 6.85
    butyl lactate 3.16
    diethyl carbonate 1.86
    propanediol butyl ether 4.85
    triethyl orthoformate 2.11
    p-tert-butyltoluene 0.43
    methyl 4-tert-butylbenzoate 4.6
    morpholine 16.92
    tert-butylamine 0.47
    n-dodecanol 0.38
    dimethoxymethane 19.5
    ethylene carbonate 8.19
    cyrene 10.52
    2-ethoxyethyl acetate 6.73
    2-ethylhexyl acetate 1.87
    1,2,4-trichlorobenzene 4.91
    4-methylpyridine 9.26
    dibutyl ether 0.73
    2,6-dimethyl-4-heptanol 0.44
    DEF 7.47
    dimethyl isosorbide 9.29
    tetrachloroethylene 7.53
    eugenol 5.47
    triacetin 5.49
    span 80 4.44
    1,4-butanediol 2.87
    1,1-dichloroethane 4.46
    2-methyl-1-pentanol 1.26
    methyl formate 11.57
    2-methyl-1-butanol 1.14
    n-decane 0.06
    butyronitrile 3.23
    3,7-dimethyl-1-octanol 0.68
    1-chlorooctane 0.33
    1-chlorotetradecane 0.12
    n-nonane 0.04
    undecane 0.04
    tert-butylcyclohexane 0.06
    cyclooctane 0.05
    cyclopentanol 2.55
    tetrahydropyran 5.98
    tert-amyl methyl ether 1.0
    2,5,8-trioxanonane 9.73
    1-hexene 0.33
    2-isopropoxyethanol 5.54
    2,2,2-trifluoroethanol 8.6
    methyl butyrate 4.26

    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