Dioxibrassinin

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  • Identifiers

    CAS number
    133761-64-5

    Molecular formula
    C11H12N2O2S2

    SMILES
    CSC(=S)NC[C@]1(C2=CC=CC=C2NC1=O)O

    Safety labels

  • Odor profile

    Fragrance
    Meaty 47.59%
    Odorless 43.47%
    Savory 41.81%
    Sulfurous 38.44%
    Roasted 37.27%
    Cooked 34.91%
    Onion 22.28%
    Burnt 22.1%
    Cheesy 20.61%
    Garlic 20.18%

     

    Flavor
    Bitter 78.47%
    Odorless 34.19%
    Bland 24.38%
    Roasted 22.47%
    Sweet-like 20.95%
    Mild 20.68%
    Nitrile 19.9%
    Taco 19.79%
    Scallion 19.7%
    Cedarleaf 19.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.79 (weak base)

    Molecular weight
    268.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    627°C

    Flash point

    • 213.38 ˚C est.

  • Synonyms

    • Dioxibrassinin
    • DTXSID501317182
    • Methyl {[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}carbamodithioate
    • 133761-64-5
    • 133761-64-5

  • Applications

    Dioxibrassinin (CAS 133761-64-5) is regarded as an organic synthesis intermediate that provides a core scaffold for developing compounds in pharmaceutical and agricultural (agrochemical) applications; it is also explored as a building block for specialty polymers and plastics, and as a reactive intermediate or processing aid in coatings and inks, with potential use as a precursor for adhesive formulations and surface-modifying chemistries.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.18
    methanol 26.08
    isopropanol 6.24
    water 0.34
    ethyl acetate 6.28
    n-propanol 6.87
    acetone 17.52
    n-butanol 6.08
    acetonitrile 3.76
    DMF 218.33
    toluene 0.51
    isobutanol 3.71
    1,4-dioxane 17.22
    methyl acetate 8.77
    THF 49.35
    2-butanone 13.94
    n-pentanol 3.78
    sec-butanol 4.48
    n-hexane 0.03
    ethylene glycol 26.26
    NMP 77.84
    cyclohexane 0.08
    DMSO 99.67
    n-butyl acetate 5.62
    n-octanol 3.16
    chloroform 3.3
    n-propyl acetate 5.41
    acetic acid 27.34
    dichloromethane 2.56
    cyclohexanone 21.97
    propylene glycol 19.83
    isopropyl acetate 5.9
    DMAc 156.96
    2-ethoxyethanol 36.29
    isopentanol 5.89
    n-heptane 0.1
    ethyl formate 9.38
    1,2-dichloroethane 2.45
    n-hexanol 5.27
    2-methoxyethanol 94.93
    isobutyl acetate 3.43
    tetrachloromethane 0.48
    n-pentyl acetate 7.89
    transcutol 98.65
    n-heptanol 6.13
    ethylbenzene 0.4
    MIBK 8.07
    2-propoxyethanol 34.54
    tert-butanol 7.62
    MTBE 2.52
    2-butoxyethanol 26.74
    propionic acid 10.96
    o-xylene 0.7
    formic acid 54.75
    diethyl ether 2.33
    m-xylene 0.61
    p-xylene 0.71
    chlorobenzene 1.43
    dimethyl carbonate 15.36
    n-octane 0.09
    formamide 82.56
    cyclopentanone 36.9
    2-pentanone 11.03
    anisole 4.29
    cyclopentyl methyl ether 5.53
    gamma-butyrolactone 37.71
    1-methoxy-2-propanol 60.93
    pyridine 9.16
    3-pentanone 6.58
    furfural 46.19
    n-dodecane 0.11
    diethylene glycol 57.74
    diisopropyl ether 0.77
    tert-amyl alcohol 5.89
    acetylacetone 23.44
    n-hexadecane 0.13
    acetophenone 9.54
    methyl propionate 9.92
    isopentyl acetate 6.49
    trichloroethylene 7.82
    n-nonanol 3.95
    cyclohexanol 4.33
    benzyl alcohol 8.4
    2-ethylhexanol 2.9
    isooctanol 4.98
    dipropyl ether 2.35
    1,2-dichlorobenzene 2.3
    ethyl lactate 13.91
    propylene carbonate 17.77
    n-methylformamide 57.16
    2-pentanol 3.34
    n-pentane 0.04
    1-propoxy-2-propanol 21.21
    1-methoxy-2-propyl acetate 18.18
    2-(2-methoxypropoxy) propanol 26.99
    mesitylene 0.56
    ε-caprolactone 17.87
    p-cymene 1.07
    epichlorohydrin 27.96
    1,1,1-trichloroethane 1.56
    2-aminoethanol 24.97
    morpholine-4-carbaldehyde 91.51
    sulfolane 63.81
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 8.18
    n-hexyl acetate 7.68
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 37.07
    sec-butyl acetate 3.62
    tert-butyl acetate 8.03
    decalin 0.07
    glycerin 74.04
    diglyme 66.51
    acrylic acid 17.11
    isopropyl myristate 3.87
    n-butyric acid 14.04
    acetyl acetate 6.51
    di(2-ethylhexyl) phthalate 7.8
    ethyl propionate 5.12
    nitromethane 54.7
    1,2-diethoxyethane 12.34
    benzonitrile 6.19
    trioctyl phosphate 5.35
    1-bromopropane 0.65
    gamma-valerolactone 74.84
    n-decanol 3.01
    triethyl phosphate 4.89
    4-methyl-2-pentanol 2.81
    propionitrile 3.81
    vinylene carbonate 18.09
    1,1,2-trichlorotrifluoroethane 50.23
    DMS 11.27
    cumene 0.47
    2-octanol 3.34
    2-hexanone 6.42
    octyl acetate 5.55
    limonene 1.49
    1,2-dimethoxyethane 45.31
    ethyl orthosilicate 4.37
    tributyl phosphate 5.39
    diacetone alcohol 25.61
    N,N-dimethylaniline 4.11
    acrylonitrile 9.09
    aniline 3.36
    1,3-propanediol 34.04
    bromobenzene 0.82
    dibromomethane 1.09
    1,1,2,2-tetrachloroethane 7.31
    2-methyl-cyclohexyl acetate 6.33
    tetrabutyl urea 10.02
    diisobutyl methanol 2.27
    2-phenylethanol 9.72
    styrene 0.48
    dioctyl adipate 7.82
    dimethyl sulfate 32.31
    ethyl butyrate 5.51
    methyl lactate 32.65
    butyl lactate 15.1
    diethyl carbonate 4.77
    propanediol butyl ether 27.86
    triethyl orthoformate 6.19
    p-tert-butyltoluene 1.17
    methyl 4-tert-butylbenzoate 16.02
    morpholine 25.26
    tert-butylamine 2.02
    n-dodecanol 2.21
    dimethoxymethane 61.95
    ethylene carbonate 12.56
    cyrene 33.86
    2-ethoxyethyl acetate 16.52
    2-ethylhexyl acetate 4.22
    1,2,4-trichlorobenzene 3.56
    4-methylpyridine 7.16
    dibutyl ether 2.41
    2,6-dimethyl-4-heptanol 2.27
    DEF 21.59
    dimethyl isosorbide 37.95
    tetrachloroethylene 4.94
    eugenol 23.39
    triacetin 16.63
    span 80 19.78
    1,4-butanediol 11.76
    1,1-dichloroethane 1.37
    2-methyl-1-pentanol 3.89
    methyl formate 41.62
    2-methyl-1-butanol 4.46
    n-decane 0.16
    butyronitrile 3.83
    3,7-dimethyl-1-octanol 3.55
    1-chlorooctane 0.84
    1-chlorotetradecane 0.48
    n-nonane 0.11
    undecane 0.13
    tert-butylcyclohexane 0.07
    cyclooctane 0.04
    cyclopentanol 6.54
    tetrahydropyran 5.29
    tert-amyl methyl ether 2.86
    2,5,8-trioxanonane 50.29
    1-hexene 0.15
    2-isopropoxyethanol 17.97
    2,2,2-trifluoroethanol 19.02
    methyl butyrate 8.41

    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