Dehydrogenase, 3alpha-hydroxy steroid

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  • Identifiers

    CAS number
    9028-56-2

    Molecular formula
    C50H38O4S2

    SMILES
    C1CCC2(CC1)C3=CC4C=C5C(=CC4C=C3C6=C2C=C(S6)C=C7C8=CC=CC=C8C(=O)C7=O)C9(CCCCC9)C1=C5SC(=C1)C=C1C2=CC=CC=C2C(=O)C1=O

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Fruity 46.92%
    Green 35.44%
    Odorless 21.89%
    Fresh 21.76%
    Woody 20.4%
    Spicy 20.04%
    Floral 18.01%
    Tropical 16.89%
    Fatty 16.57%
    Nutty 15.88%

     

    Flavor
    Bitter 92.94%
    Nitrile 16.82%
    Very strong 16.77%
    Indole 16.51%
    Cedarleaf 16.43%
    Lovage 16.35%
    Cereal 16.17%
    Animal 15.95%
    Alkaline 15.83%
    Rotten 15.78%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    10.9

    pKa est.
    3.37 (weak acid)

    Molecular weight
    767.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2676°C

    Flash point

    • 258.26 ˚C est.

  • Synonyms

    • 9028-56-2
    • RefChem:585642
    • DTXSID401041899
    • EINECS 232-839-5
    • Dehydrogenase, 3alpha-hydroxy steroid
    • 232-839-5
    • 3|A-hydroxysteroid dehydrogenase
    • HSD
    • WZWONBSCKCYGIW-UHFFFAOYSA-N
    • CID 164759757
    • 9028-56-2

  • Applications

    Dehydrogenase, 3alpha-hydroxy steroid (CAS 9028-56-2) is an oxidoreductase enzyme that acts on 3alpha-hydroxysteroids, often used as a biocatalyst to transform steroid substrates into intermediates or ketosteroids for pharmaceutical synthesis. Real-world applications include production of steroid drugs and their intermediates via enzymatic biotransformation; optimization of steroid chemical production processes leveraging the enzyme's specificity and stereo control; support for enzymology research and studies of steroid metabolism pathways; development of enzymatic assays and analytical methods to quantify or confirm steroid structures; and involvement in R&D evaluating enzyme-catalyzed reactions in laboratory settings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.06
    methanol 0.07
    isopropanol 0.04
    water 0.0
    ethyl acetate 0.26
    n-propanol 0.09
    acetone 0.27
    n-butanol 0.09
    acetonitrile 0.1
    DMF 1.06
    toluene 0.42
    isobutanol 0.08
    1,4-dioxane 0.41
    methyl acetate 0.27
    THF 0.77
    2-butanone 0.56
    n-pentanol 0.12
    sec-butanol 0.07
    n-hexane 0.01
    ethylene glycol 0.03
    NMP 2.28
    cyclohexane 0.01
    DMSO 0.34
    n-butyl acetate 0.48
    n-octanol 0.15
    chloroform 2.36
    n-propyl acetate 0.41
    acetic acid 0.16
    dichloromethane 1.73
    cyclohexanone 1.24
    propylene glycol 0.04
    isopropyl acetate 0.26
    DMAc 2.06
    2-ethoxyethanol 0.34
    isopentanol 0.1
    n-heptane 0.01
    ethyl formate 0.25
    1,2-dichloroethane 0.67
    n-hexanol 0.12
    2-methoxyethanol 0.31
    isobutyl acetate 0.36
    tetrachloromethane 0.23
    n-pentyl acetate 0.89
    transcutol 0.8
    n-heptanol 0.16
    ethylbenzene 0.24
    MIBK 0.38
    2-propoxyethanol 0.57
    tert-butanol 0.04
    MTBE 0.11
    2-butoxyethanol 0.62
    propionic acid 0.18
    o-xylene 0.25
    formic acid 0.12
    diethyl ether 0.12
    m-xylene 0.26
    p-xylene 0.34
    chlorobenzene 0.74
    dimethyl carbonate 0.37
    n-octane 0.01
    formamide 0.18
    cyclopentanone 1.46
    2-pentanone 0.5
    anisole 0.47
    cyclopentyl methyl ether 0.36
    gamma-butyrolactone 1.16
    1-methoxy-2-propanol 0.28
    pyridine 1.3
    3-pentanone 0.52
    furfural 1.79
    n-dodecane 0.01
    diethylene glycol 0.28
    diisopropyl ether 0.05
    tert-amyl alcohol 0.08
    acetylacetone 0.62
    n-hexadecane 0.01
    acetophenone 0.96
    methyl propionate 0.42
    isopentyl acetate 0.49
    trichloroethylene 2.78
    n-nonanol 0.2
    cyclohexanol 0.12
    benzyl alcohol 0.54
    2-ethylhexanol 0.14
    isooctanol 0.16
    dipropyl ether 0.18
    1,2-dichlorobenzene 0.83
    ethyl lactate 0.33
    propylene carbonate 0.64
    n-methylformamide 0.38
    2-pentanol 0.07
    n-pentane 0.01
    1-propoxy-2-propanol 0.47
    1-methoxy-2-propyl acetate 0.74
    2-(2-methoxypropoxy) propanol 0.69
    mesitylene 0.13
    ε-caprolactone 1.08
    p-cymene 0.19
    epichlorohydrin 1.49
    1,1,1-trichloroethane 0.59
    2-aminoethanol 0.07
    morpholine-4-carbaldehyde 1.85
    sulfolane 1.8
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.36
    n-hexyl acetate 0.72
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 0.7
    sec-butyl acetate 0.31
    tert-butyl acetate 0.29
    decalin 0.02
    glycerin 0.12
    diglyme 1.15
    acrylic acid 0.25
    isopropyl myristate 0.29
    n-butyric acid 0.3
    acetyl acetate 0.23
    di(2-ethylhexyl) phthalate 0.53
    ethyl propionate 0.35
    nitromethane 0.44
    1,2-diethoxyethane 0.49
    benzonitrile 0.71
    trioctyl phosphate 0.32
    1-bromopropane 0.28
    gamma-valerolactone 2.71
    n-decanol 0.13
    triethyl phosphate 0.31
    4-methyl-2-pentanol 0.06
    propionitrile 0.22
    vinylene carbonate 0.97
    1,1,2-trichlorotrifluoroethane 2.21
    DMS 0.65
    cumene 0.16
    2-octanol 0.13
    2-hexanone 0.61
    octyl acetate 0.38
    limonene 0.18
    1,2-dimethoxyethane 0.65
    ethyl orthosilicate 0.3
    tributyl phosphate 0.35
    diacetone alcohol 0.4
    N,N-dimethylaniline 0.43
    acrylonitrile 0.4
    aniline 0.43
    1,3-propanediol 0.11
    bromobenzene 0.8
    dibromomethane 0.78
    1,1,2,2-tetrachloroethane 1.89
    2-methyl-cyclohexyl acetate 0.52
    tetrabutyl urea 0.78
    diisobutyl methanol 0.08
    2-phenylethanol 0.57
    styrene 0.27
    dioctyl adipate 0.53
    dimethyl sulfate 0.68
    ethyl butyrate 0.39
    methyl lactate 0.37
    butyl lactate 0.81
    diethyl carbonate 0.25
    propanediol butyl ether 0.44
    triethyl orthoformate 0.41
    p-tert-butyltoluene 0.16
    methyl 4-tert-butylbenzoate 1.0
    morpholine 0.49
    tert-butylamine 0.03
    n-dodecanol 0.09
    dimethoxymethane 0.54
    ethylene carbonate 0.62
    cyrene 1.2
    2-ethoxyethyl acetate 1.25
    2-ethylhexyl acetate 0.49
    1,2,4-trichlorobenzene 1.21
    4-methylpyridine 1.17
    dibutyl ether 0.22
    2,6-dimethyl-4-heptanol 0.08
    DEF 0.78
    dimethyl isosorbide 1.34
    tetrachloroethylene 1.31
    eugenol 1.16
    triacetin 0.77
    span 80 0.67
    1,4-butanediol 0.08
    1,1-dichloroethane 0.49
    2-methyl-1-pentanol 0.15
    methyl formate 0.32
    2-methyl-1-butanol 0.11
    n-decane 0.02
    butyronitrile 0.2
    3,7-dimethyl-1-octanol 0.14
    1-chlorooctane 0.12
    1-chlorotetradecane 0.05
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.14
    tetrahydropyran 0.29
    tert-amyl methyl ether 0.15
    2,5,8-trioxanonane 0.83
    1-hexene 0.06
    2-isopropoxyethanol 0.31
    2,2,2-trifluoroethanol 0.14
    methyl butyrate 0.5

    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