Brassicanal A

Overview IFRA Request a quote

  • Identifiers

    CAS number
    113866-44-7

    Molecular formula
    C10H9NOS

    SMILES
    CSC1=C(C2=CC=CC=C2N1)C=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Meaty 53.07%
    Roasted 51.86%
    Sulfurous 47.68%
    Burnt 40.22%
    Fruity 34.05%
    Cooked 33.64%
    Savory 33.32%
    Coffee 30.29%
    Nutty 28.95%
    Fatty 28.68%

     

    Flavor
    Bitter 69.29%
    Roasted 28.16%
    Odorless 24.6%
    Nutty 23.29%
    Mild 22.87%
    Nitrile 22.04%
    Bread crust 21.87%
    Taco 21.87%
    Scallion 21.77%
    Roasted peanuts 21.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    6.29 (neutral)

    Molecular weight
    191.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    412°C

    Flash point

    • 192.63 ˚C est.

  • Synonyms

    • Brassicanal A
    • 2-methylsulfanyl-1H-indole-3-carbaldehyde
    • 113866-44-7
    • RefChem:121288
    • 2-Sulphanyl-1H-indole-3-carbaldehyde
    • 3-Formyl-2-(methylthio)indole
    • 2-(Methylthio)-1H-indole-3-carbaldehyde
    • C11048
    • AC1L9DYB
    • CTK8G6028
    • 2-(methylsulfanyl)-1H-indole-3-carbaldehyde
    • CHEBI:3167
    • SCHEMBL29649107
    • DTXSID701317621
    • Q27105970
    • 113866-44-7

  • Applications

    Brassicanal A, CAS 113866-44-7, is an organic compound that may be used as an intermediate in chemical synthesis and is commonly evaluated for a range of practical applications. Representative domains include: as a fragrance component/odorant in perfumery; as an ingredient in cosmetics and personal care formulations; as a solvent or processing aid in industrial manufacturing; as an additive for coatings/inks; and as a potential component in polymer/plastic formulations to support processing. These statements depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 49.14
    methanol 55.91
    isopropanol 34.71
    water 0.86
    ethyl acetate 47.76
    n-propanol 39.8
    acetone 107.65
    n-butanol 34.93
    acetonitrile 32.47
    DMF 377.55
    toluene 7.18
    isobutanol 29.17
    1,4-dioxane 59.36
    methyl acetate 63.37
    THF 133.02
    2-butanone 83.47
    n-pentanol 37.01
    sec-butanol 32.1
    n-hexane 0.8
    ethylene glycol 35.52
    NMP 148.85
    cyclohexane 0.91
    DMSO 238.37
    n-butyl acetate 38.19
    n-octanol 23.9
    chloroform 54.19
    n-propyl acetate 43.74
    acetic acid 42.08
    dichloromethane 73.6
    cyclohexanone 93.9
    propylene glycol 29.67
    isopropyl acetate 28.15
    DMAc 181.63
    2-ethoxyethanol 84.38
    isopentanol 28.8
    n-heptane 1.69
    ethyl formate 59.21
    1,2-dichloroethane 54.19
    n-hexanol 37.29
    2-methoxyethanol 127.87
    isobutyl acetate 28.34
    tetrachloromethane 7.38
    n-pentyl acetate 38.65
    transcutol 106.93
    n-heptanol 28.37
    ethylbenzene 10.02
    MIBK 36.79
    2-propoxyethanol 83.4
    tert-butanol 32.54
    MTBE 16.11
    2-butoxyethanol 59.48
    propionic acid 41.48
    o-xylene 7.55
    formic acid 27.61
    diethyl ether 17.35
    m-xylene 8.71
    p-xylene 14.85
    chlorobenzene 23.01
    dimethyl carbonate 40.52
    n-octane 1.33
    formamide 68.91
    cyclopentanone 145.52
    2-pentanone 58.5
    anisole 32.49
    cyclopentyl methyl ether 33.55
    gamma-butyrolactone 150.89
    1-methoxy-2-propanol 85.33
    pyridine 57.07
    3-pentanone 36.85
    furfural 125.06
    n-dodecane 1.72
    diethylene glycol 89.24
    diisopropyl ether 5.57
    tert-amyl alcohol 28.59
    acetylacetone 76.17
    n-hexadecane 1.93
    acetophenone 46.09
    methyl propionate 55.22
    isopentyl acetate 34.18
    trichloroethylene 103.76
    n-nonanol 22.68
    cyclohexanol 24.82
    benzyl alcohol 42.15
    2-ethylhexanol 22.44
    isooctanol 23.83
    dipropyl ether 17.16
    1,2-dichlorobenzene 29.15
    ethyl lactate 37.42
    propylene carbonate 75.96
    n-methylformamide 137.84
    2-pentanol 20.5
    n-pentane 0.67
    1-propoxy-2-propanol 51.19
    1-methoxy-2-propyl acetate 47.41
    2-(2-methoxypropoxy) propanol 49.42
    mesitylene 5.84
    ε-caprolactone 71.63
    p-cymene 11.05
    epichlorohydrin 141.96
    1,1,1-trichloroethane 29.32
    2-aminoethanol 47.26
    morpholine-4-carbaldehyde 134.73
    sulfolane 167.68
    2,2,4-trimethylpentane 0.8
    2-methyltetrahydrofuran 54.95
    n-hexyl acetate 39.73
    isooctane 0.74
    2-(2-butoxyethoxy)ethanol 64.49
    sec-butyl acetate 25.76
    tert-butyl acetate 26.02
    decalin 1.56
    glycerin 51.01
    diglyme 108.67
    acrylic acid 41.35
    isopropyl myristate 18.61
    n-butyric acid 48.13
    acetyl acetate 27.16
    di(2-ethylhexyl) phthalate 25.33
    ethyl propionate 37.64
    nitromethane 108.94
    1,2-diethoxyethane 42.3
    benzonitrile 45.88
    trioctyl phosphate 20.03
    1-bromopropane 16.91
    gamma-valerolactone 150.2
    n-decanol 19.3
    triethyl phosphate 20.88
    4-methyl-2-pentanol 15.36
    propionitrile 34.76
    vinylene carbonate 72.14
    1,1,2-trichlorotrifluoroethane 80.41
    DMS 36.97
    cumene 9.68
    2-octanol 20.32
    2-hexanone 49.78
    octyl acetate 26.44
    limonene 12.62
    1,2-dimethoxyethane 123.31
    ethyl orthosilicate 18.21
    tributyl phosphate 22.08
    diacetone alcohol 52.59
    N,N-dimethylaniline 27.11
    acrylonitrile 57.63
    aniline 22.34
    1,3-propanediol 59.56
    bromobenzene 18.13
    dibromomethane 34.26
    1,1,2,2-tetrachloroethane 72.11
    2-methyl-cyclohexyl acetate 30.25
    tetrabutyl urea 37.23
    diisobutyl methanol 13.66
    2-phenylethanol 43.46
    styrene 10.55
    dioctyl adipate 27.98
    dimethyl sulfate 62.94
    ethyl butyrate 32.14
    methyl lactate 47.54
    butyl lactate 38.94
    diethyl carbonate 24.7
    propanediol butyl ether 50.26
    triethyl orthoformate 22.94
    p-tert-butyltoluene 9.08
    methyl 4-tert-butylbenzoate 41.62
    morpholine 67.41
    tert-butylamine 14.05
    n-dodecanol 15.8
    dimethoxymethane 124.55
    ethylene carbonate 55.36
    cyrene 65.67
    2-ethoxyethyl acetate 54.08
    2-ethylhexyl acetate 27.34
    1,2,4-trichlorobenzene 32.89
    4-methylpyridine 49.29
    dibutyl ether 17.9
    2,6-dimethyl-4-heptanol 13.66
    DEF 72.14
    dimethyl isosorbide 77.48
    tetrachloroethylene 45.93
    eugenol 57.42
    triacetin 40.88
    span 80 41.11
    1,4-butanediol 40.45
    1,1-dichloroethane 34.57
    2-methyl-1-pentanol 32.21
    methyl formate 111.69
    2-methyl-1-butanol 28.64
    n-decane 2.23
    butyronitrile 36.11
    3,7-dimethyl-1-octanol 20.05
    1-chlorooctane 11.68
    1-chlorotetradecane 5.95
    n-nonane 1.85
    undecane 1.95
    tert-butylcyclohexane 1.58
    cyclooctane 0.48
    cyclopentanol 39.27
    tetrahydropyran 38.59
    tert-amyl methyl ether 15.04
    2,5,8-trioxanonane 80.21
    1-hexene 5.63
    2-isopropoxyethanol 59.45
    2,2,2-trifluoroethanol 31.07
    methyl butyrate 55.31

    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