2-(Methylthio)-3H-phenoxazin-3-one

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  • Identifiers

    CAS number
    115695-20-0

    Molecular formula
    C13H9NO2S

    SMILES
    CSC1=CC2=NC3=CC=CC=C3OC2=CC1=O

    Safety labels

  • Odor profile

    Fragrance
    Meaty 63.23%
    Roasted 62.16%
    Sulfurous 54.38%
    Burnt 50.6%
    Coffee 42.93%
    Cooked 37.62%
    Savory 37.23%
    Caramellic 35.19%
    Fruity 30.62%
    Beefy 30.45%

     

    Flavor
    Bitter 74.64%
    Roasted 32.44%
    Coffee 25.63%
    Nutty 25.16%
    Scallion 23.11%
    Bread crust 22.54%
    Taco 22.32%
    Roasted peanuts 21.97%
    Mold 21.5%
    Very strong 21.46%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.69 (neutral)

    Molecular weight
    243.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    502°C

    Flash point

    • 197.61 ˚C est.

  • Synonyms

    • 2-(Methylthio)-3H-phenoxazin-3-one
    • 115695-20-0
    • RefChem:84785
    • 2-(Methylsulphanyl)-3H-phenoxazin-3-one
    • DTXSID601296505
    • AT44634
    • 2-(Methylsulfanyl)-3H-phenoxazin-3-one
    • 115695-20-0

  • Applications

    2-(Methylthio)-3H-phenoxazin-3-one is primarily used as an intermediate and chromophore for the synthesis of phenoxazine-based dyes and pigments. It serves as a colorant in coatings and inks, and can be incorporated into polymer formulations as a color additive. The compound is also explored as a component in organic electronic materials and optoelectronic dyes for applications such as OLEDs and dye-sensitized devices. Additionally, it is studied as a fluorescent chromophore and sensing motif in research settings. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.94
    methanol 9.57
    isopropanol 6.09
    water 0.05
    ethyl acetate 41.96
    n-propanol 9.74
    acetone 42.38
    n-butanol 9.86
    acetonitrile 25.07
    DMF 141.59
    toluene 24.71
    isobutanol 7.79
    1,4-dioxane 69.92
    methyl acetate 45.19
    THF 118.19
    2-butanone 43.5
    n-pentanol 10.33
    sec-butanol 8.01
    n-hexane 0.8
    ethylene glycol 9.74
    NMP 116.92
    cyclohexane 1.72
    DMSO 128.18
    n-butyl acetate 31.52
    n-octanol 4.25
    chloroform 84.47
    n-propyl acetate 33.12
    acetic acid 41.02
    dichloromethane 124.31
    cyclohexanone 76.67
    propylene glycol 6.03
    isopropyl acetate 27.18
    DMAc 158.37
    2-ethoxyethanol 40.92
    isopentanol 12.44
    n-heptane 1.26
    ethyl formate 25.47
    1,2-dichloroethane 103.15
    n-hexanol 11.18
    2-methoxyethanol 63.52
    isobutyl acetate 20.29
    tetrachloromethane 5.73
    n-pentyl acetate 19.51
    transcutol 242.32
    n-heptanol 7.13
    ethylbenzene 12.39
    MIBK 24.37
    2-propoxyethanol 43.92
    tert-butanol 9.79
    MTBE 12.54
    2-butoxyethanol 26.82
    propionic acid 22.69
    o-xylene 14.15
    formic acid 21.14
    diethyl ether 19.2
    m-xylene 14.31
    p-xylene 15.54
    chlorobenzene 36.69
    dimethyl carbonate 38.9
    n-octane 0.56
    formamide 52.58
    cyclopentanone 100.46
    2-pentanone 32.35
    anisole 33.1
    cyclopentyl methyl ether 39.33
    gamma-butyrolactone 124.45
    1-methoxy-2-propanol 37.52
    pyridine 89.49
    3-pentanone 31.84
    furfural 132.37
    n-dodecane 0.69
    diethylene glycol 52.61
    diisopropyl ether 6.76
    tert-amyl alcohol 10.97
    acetylacetone 63.5
    n-hexadecane 0.82
    acetophenone 41.39
    methyl propionate 43.14
    isopentyl acetate 29.08
    trichloroethylene 191.68
    n-nonanol 5.3
    cyclohexanol 16.15
    benzyl alcohol 32.51
    2-ethylhexanol 10.98
    isooctanol 7.25
    dipropyl ether 14.33
    1,2-dichlorobenzene 37.87
    ethyl lactate 21.92
    propylene carbonate 60.9
    n-methylformamide 45.21
    2-pentanol 7.35
    n-pentane 0.72
    1-propoxy-2-propanol 28.57
    1-methoxy-2-propyl acetate 47.81
    2-(2-methoxypropoxy) propanol 40.66
    mesitylene 8.2
    ε-caprolactone 69.99
    p-cymene 10.41
    epichlorohydrin 169.21
    1,1,1-trichloroethane 34.09
    2-aminoethanol 13.14
    morpholine-4-carbaldehyde 151.48
    sulfolane 133.49
    2,2,4-trimethylpentane 0.99
    2-methyltetrahydrofuran 54.08
    n-hexyl acetate 18.33
    isooctane 0.65
    2-(2-butoxyethoxy)ethanol 51.61
    sec-butyl acetate 23.45
    tert-butyl acetate 28.16
    decalin 1.88
    glycerin 22.59
    diglyme 111.69
    acrylic acid 32.06
    isopropyl myristate 10.05
    n-butyric acid 27.66
    acetyl acetate 35.97
    di(2-ethylhexyl) phthalate 15.6
    ethyl propionate 31.53
    nitromethane 99.21
    1,2-diethoxyethane 50.36
    benzonitrile 41.51
    trioctyl phosphate 9.15
    1-bromopropane 24.92
    gamma-valerolactone 148.01
    n-decanol 4.76
    triethyl phosphate 21.94
    4-methyl-2-pentanol 7.44
    propionitrile 23.73
    vinylene carbonate 69.72
    1,1,2-trichlorotrifluoroethane 94.72
    DMS 46.71
    cumene 8.96
    2-octanol 4.34
    2-hexanone 27.63
    octyl acetate 12.21
    limonene 12.4
    1,2-dimethoxyethane 80.91
    ethyl orthosilicate 19.03
    tributyl phosphate 13.32
    diacetone alcohol 35.06
    N,N-dimethylaniline 23.16
    acrylonitrile 42.52
    aniline 33.86
    1,3-propanediol 19.95
    bromobenzene 35.66
    dibromomethane 60.62
    1,1,2,2-tetrachloroethane 109.78
    2-methyl-cyclohexyl acetate 24.63
    tetrabutyl urea 18.63
    diisobutyl methanol 8.39
    2-phenylethanol 29.44
    styrene 17.14
    dioctyl adipate 19.7
    dimethyl sulfate 67.45
    ethyl butyrate 28.17
    methyl lactate 29.06
    butyl lactate 21.35
    diethyl carbonate 25.11
    propanediol butyl ether 21.15
    triethyl orthoformate 23.3
    p-tert-butyltoluene 8.69
    methyl 4-tert-butylbenzoate 29.35
    morpholine 73.06
    tert-butylamine 6.11
    n-dodecanol 4.26
    dimethoxymethane 72.76
    ethylene carbonate 51.85
    cyrene 45.19
    2-ethoxyethyl acetate 46.79
    2-ethylhexyl acetate 23.91
    1,2,4-trichlorobenzene 46.71
    4-methylpyridine 65.44
    dibutyl ether 10.5
    2,6-dimethyl-4-heptanol 8.39
    DEF 54.95
    dimethyl isosorbide 71.06
    tetrachloroethylene 72.64
    eugenol 36.15
    triacetin 37.15
    span 80 26.31
    1,4-butanediol 9.24
    1,1-dichloroethane 38.02
    2-methyl-1-pentanol 13.65
    methyl formate 40.67
    2-methyl-1-butanol 11.58
    n-decane 0.83
    butyronitrile 19.53
    3,7-dimethyl-1-octanol 7.34
    1-chlorooctane 3.94
    1-chlorotetradecane 2.61
    n-nonane 0.62
    undecane 0.76
    tert-butylcyclohexane 1.34
    cyclooctane 0.73
    cyclopentanol 17.58
    tetrahydropyran 42.44
    tert-amyl methyl ether 14.49
    2,5,8-trioxanonane 80.66
    1-hexene 4.74
    2-isopropoxyethanol 28.96
    2,2,2-trifluoroethanol 24.91
    methyl butyrate 37.48

    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