3-Methyldibenzothiophene

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  • Identifiers

    CAS number
    16587-52-3

    Molecular formula
    C13H10S

    SMILES
    CC1=CC2=C(C=C1)C3=CC=CC=C3S2

  • Odor profile

    Fragrance
    Floral 62.93%
    Burnt 43.75%
    Fruity 43.65%
    Sulfurous 41.88%
    Woody 41.28%
    Animal 39.44%
    Phenolic 34.6%
    Pungent 32.39%
    Meaty 32.3%
    Earthy 31.13%

     

    Flavor
    Bitter 35.31%
    Fecal 33.83%
    Animal 31.24%
    Very strong 26.3%
    Indole 25.71%
    Civet 24.04%
    Moth ball 24.04%
    Naphthelene 23.75%
    Mothball 23.28%
    Plastic 22.68%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    6.81 (neutral)

    Molecular weight
    198.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    359°C

    Flash point

    • 150.04 ˚C est.

  • Synonyms

    • 3-METHYLDIBENZOTHIOPHENE
    • 16587-52-3
    • Dibenzothiophene, 3-methyl-
    • 3-Methyldibenzo[b,d]thiophene
    • DTXSID30168046
    • 3-Methyldibenzo(b,d)thiophene
    • SCHEMBL808361
    • DTXCID1090537
    • AKOS006273358
    • NS00076521

  • Applications

    3-Methyldibenzothiophene (CAS 16587-52-3) is commonly used as a building block and intermediate for conjugated sulfur-containing aromatics in electronic materials. In practice, it serves as a component or precursor in the synthesis of small-molecule semiconductors and polymer backbones for organic electronics, including OLEDs, OPVs, and OFETs. It is also employed as an intermediate in the preparation of sulfur-containing heterocycles and related materials used in materials science research and the development of conductive platforms. Additionally, the compound can act as a precursor for specialty coatings and conductive inks. Given its specialized nature, it is typically considered a material-science building block for R&D and bespoke production, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27.28
    methanol 14.65
    isopropanol 20.33
    water 0.02
    ethyl acetate 150.4
    n-propanol 29.23
    acetone 197.85
    n-butanol 32.15
    acetonitrile 33.21
    DMF 298.71
    toluene 239.74
    isobutanol 26.67
    1,4-dioxane 455.36
    methyl acetate 153.98
    THF 532.99
    2-butanone 170.62
    n-pentanol 34.23
    sec-butanol 24.39
    n-hexane 21.36
    ethylene glycol 7.47
    NMP 360.98
    cyclohexane 41.04
    DMSO 145.81
    n-butyl acetate 184.61
    n-octanol 44.45
    chloroform 317.71
    n-propyl acetate 138.68
    acetic acid 32.52
    dichloromethane 347.66
    cyclohexanone 346.64
    propylene glycol 9.79
    isopropyl acetate 118.42
    DMAc 261.24
    2-ethoxyethanol 63.32
    isopentanol 37.64
    n-heptane 28.09
    ethyl formate 66.65
    1,2-dichloroethane 303.21
    n-hexanol 68.43
    2-methoxyethanol 80.69
    isobutyl acetate 149.82
    tetrachloromethane 48.84
    n-pentyl acetate 116.63
    transcutol 276.36
    n-heptanol 42.88
    ethylbenzene 127.1
    MIBK 119.74
    2-propoxyethanol 111.83
    tert-butanol 38.2
    MTBE 91.32
    2-butoxyethanol 70.93
    propionic acid 35.12
    o-xylene 112.38
    formic acid 4.41
    diethyl ether 136.76
    m-xylene 129.51
    p-xylene 141.67
    chlorobenzene 197.32
    dimethyl carbonate 113.69
    n-octane 16.68
    formamide 13.14
    cyclopentanone 430.01
    2-pentanone 156.85
    anisole 213.01
    cyclopentyl methyl ether 252.47
    gamma-butyrolactone 379.72
    1-methoxy-2-propanol 62.69
    pyridine 336.41
    3-pentanone 159.18
    furfural 264.23
    n-dodecane 13.75
    diethylene glycol 63.26
    diisopropyl ether 62.65
    tert-amyl alcohol 37.91
    acetylacetone 243.6
    n-hexadecane 16.28
    acetophenone 192.39
    methyl propionate 140.42
    isopentyl acetate 177.14
    trichloroethylene 549.79
    n-nonanol 47.33
    cyclohexanol 60.39
    benzyl alcohol 101.26
    2-ethylhexanol 66.23
    isooctanol 45.27
    dipropyl ether 127.69
    1,2-dichlorobenzene 167.25
    ethyl lactate 49.86
    propylene carbonate 206.74
    n-methylformamide 51.96
    2-pentanol 27.55
    n-pentane 14.73
    1-propoxy-2-propanol 82.47
    1-methoxy-2-propyl acetate 184.84
    2-(2-methoxypropoxy) propanol 102.42
    mesitylene 81.13
    ε-caprolactone 267.59
    p-cymene 77.53
    epichlorohydrin 410.48
    1,1,1-trichloroethane 198.08
    2-aminoethanol 14.25
    morpholine-4-carbaldehyde 392.64
    sulfolane 317.68
    2,2,4-trimethylpentane 11.73
    2-methyltetrahydrofuran 307.68
    n-hexyl acetate 142.92
    isooctane 10.97
    2-(2-butoxyethoxy)ethanol 120.39
    sec-butyl acetate 123.26
    tert-butyl acetate 143.17
    decalin 35.23
    glycerin 18.2
    diglyme 255.72
    acrylic acid 34.6
    isopropyl myristate 75.08
    n-butyric acid 55.38
    acetyl acetate 128.36
    di(2-ethylhexyl) phthalate 70.64
    ethyl propionate 126.82
    nitromethane 93.67
    1,2-diethoxyethane 201.24
    benzonitrile 132.55
    trioctyl phosphate 46.9
    1-bromopropane 131.1
    gamma-valerolactone 440.35
    n-decanol 40.84
    triethyl phosphate 80.78
    4-methyl-2-pentanol 29.55
    propionitrile 49.18
    vinylene carbonate 191.92
    1,1,2-trichlorotrifluoroethane 151.67
    DMS 185.49
    cumene 80.29
    2-octanol 36.52
    2-hexanone 149.55
    octyl acetate 86.42
    limonene 98.95
    1,2-dimethoxyethane 234.91
    ethyl orthosilicate 76.7
    tributyl phosphate 58.91
    diacetone alcohol 106.23
    N,N-dimethylaniline 140.13
    acrylonitrile 62.55
    aniline 123.62
    1,3-propanediol 24.48
    bromobenzene 250.29
    dibromomethane 224.66
    1,1,2,2-tetrachloroethane 332.29
    2-methyl-cyclohexyl acetate 134.39
    tetrabutyl urea 86.9
    diisobutyl methanol 49.19
    2-phenylethanol 131.03
    styrene 155.21
    dioctyl adipate 101.51
    dimethyl sulfate 157.62
    ethyl butyrate 141.49
    methyl lactate 46.21
    butyl lactate 65.42
    diethyl carbonate 99.06
    propanediol butyl ether 50.14
    triethyl orthoformate 102.96
    p-tert-butyltoluene 75.8
    methyl 4-tert-butylbenzoate 125.79
    morpholine 296.46
    tert-butylamine 29.64
    n-dodecanol 36.77
    dimethoxymethane 236.25
    ethylene carbonate 153.2
    cyrene 137.8
    2-ethoxyethyl acetate 181.57
    2-ethylhexyl acetate 166.15
    1,2,4-trichlorobenzene 206.57
    4-methylpyridine 314.23
    dibutyl ether 102.42
    2,6-dimethyl-4-heptanol 49.19
    DEF 198.38
    dimethyl isosorbide 223.06
    tetrachloroethylene 210.02
    eugenol 122.68
    triacetin 141.79
    span 80 89.5
    1,4-butanediol 15.55
    1,1-dichloroethane 170.25
    2-methyl-1-pentanol 44.89
    methyl formate 60.47
    2-methyl-1-butanol 35.08
    n-decane 20.96
    butyronitrile 54.37
    3,7-dimethyl-1-octanol 54.84
    1-chlorooctane 63.63
    1-chlorotetradecane 34.52
    n-nonane 19.96
    undecane 16.65
    tert-butylcyclohexane 28.89
    cyclooctane 22.9
    cyclopentanol 60.04
    tetrahydropyran 320.46
    tert-amyl methyl ether 87.17
    2,5,8-trioxanonane 183.26
    1-hexene 62.26
    2-isopropoxyethanol 66.22
    2,2,2-trifluoroethanol 18.44
    methyl butyrate 156.35

    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

Botanical

Name CAS Botanical Proportion
Rhubarb root Rheum palmatum L., fam. Polygonaceae 0.01%