4-Methyldibenzothiophene

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    7372-88-5

    Molecular formula
    C13H10S

    SMILES
    CC1=C2C(=CC=C1)C3=CC=CC=C3S2

  • Odor profile

    Fragrance
    Floral 53.56%
    Sulfurous 51.79%
    Burnt 48.67%
    Meaty 45.7%
    Phenolic 37.78%
    Animal 37.38%
    Roasted 37.37%
    Fruity 33.99%
    Pungent 32.74%
    Earthy 32.3%

     

    Flavor
    Bitter 36.17%
    Fecal 35.05%
    Animal 32.43%
    Very strong 27.17%
    Indole 26.68%
    Civet 25.07%
    Moth ball 24.85%
    Mothball 24.79%
    Naphthelene 24.61%
    Coffee 24.53%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    6.82 (neutral)

    Molecular weight
    198.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    357°C

    Melting point expt.

    • 66.5 °C

    Flash point

    • 149.08 ˚C est.

  • Synonyms

    • 4-METHYLDIBENZOTHIOPHENE
    • 7372-88-5
    • 4-Methyldibenzo[b,d]thiophene
    • Dibenzothiophene, 4-methyl-
    • 6-METHYL-8-THIATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAENE
    • 4-MDBT; 4-Methyldibenzo[b,d]thiophene
    • MFCD00216258
    • 4-methyl-dibenzothiophene
    • Dibenzothiophene, 1-methyl-
    • BIDD:GT0744
    • SCHEMBL731864
    • 4-Methyldibenzothiophene, 96%
    • 4-Methyldibenzo[b,d]thiophene #
    • DTXSID00880809
    • CHEBI:173983
    • dibenzo[b,d]thiophene, 4-methyl-
    • AKOS015889080
    • AS-59813
    • NS00076520
    • E85522
    • 6-methyl-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
    • InChI=1/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.59
    methanol 17.18
    isopropanol 19.11
    water 0.05
    ethyl acetate 124.38
    n-propanol 24.64
    acetone 214.68
    n-butanol 26.24
    acetonitrile 32.99
    DMF 439.77
    toluene 170.38
    isobutanol 21.62
    1,4-dioxane 257.57
    methyl acetate 130.75
    THF 401.03
    2-butanone 161.23
    n-pentanol 28.02
    sec-butanol 21.16
    n-hexane 19.71
    ethylene glycol 7.39
    NMP 409.14
    cyclohexane 34.53
    DMSO 197.63
    n-butyl acetate 200.48
    n-octanol 59.2
    chloroform 260.11
    n-propyl acetate 141.85
    acetic acid 24.38
    dichloromethane 332.58
    cyclohexanone 351.82
    propylene glycol 8.05
    isopropyl acetate 103.5
    DMAc 301.4
    2-ethoxyethanol 48.5
    isopentanol 26.15
    n-heptane 42.38
    ethyl formate 88.32
    1,2-dichloroethane 280.5
    n-hexanol 59.28
    2-methoxyethanol 59.8
    isobutyl acetate 124.71
    tetrachloromethane 72.56
    n-pentyl acetate 153.06
    transcutol 137.18
    n-heptanol 49.54
    ethylbenzene 125.19
    MIBK 105.83
    2-propoxyethanol 89.06
    tert-butanol 30.09
    MTBE 60.49
    2-butoxyethanol 66.39
    propionic acid 33.51
    o-xylene 115.63
    formic acid 2.92
    diethyl ether 82.92
    m-xylene 126.73
    p-xylene 165.05
    chlorobenzene 188.65
    dimethyl carbonate 127.89
    n-octane 31.07
    formamide 12.89
    cyclopentanone 443.34
    2-pentanone 151.74
    anisole 171.24
    cyclopentyl methyl ether 183.94
    gamma-butyrolactone 378.38
    1-methoxy-2-propanol 51.84
    pyridine 238.92
    3-pentanone 155.66
    furfural 260.4
    n-dodecane 23.77
    diethylene glycol 52.01
    diisopropyl ether 45.25
    tert-amyl alcohol 29.5
    acetylacetone 248.61
    n-hexadecane 27.92
    acetophenone 187.45
    methyl propionate 135.96
    isopentyl acetate 177.09
    trichloroethylene 454.14
    n-nonanol 59.08
    cyclohexanol 48.46
    benzyl alcohol 81.14
    2-ethylhexanol 71.44
    isooctanol 47.34
    dipropyl ether 133.99
    1,2-dichlorobenzene 190.45
    ethyl lactate 53.72
    propylene carbonate 207.87
    n-methylformamide 74.51
    2-pentanol 21.38
    n-pentane 14.09
    1-propoxy-2-propanol 79.4
    1-methoxy-2-propyl acetate 175.81
    2-(2-methoxypropoxy) propanol 84.86
    mesitylene 91.79
    ε-caprolactone 241.07
    p-cymene 104.97
    epichlorohydrin 321.52
    1,1,1-trichloroethane 220.0
    2-aminoethanol 11.73
    morpholine-4-carbaldehyde 338.81
    sulfolane 380.34
    2,2,4-trimethylpentane 9.97
    2-methyltetrahydrofuran 203.68
    n-hexyl acetate 173.21
    isooctane 9.91
    2-(2-butoxyethoxy)ethanol 96.71
    sec-butyl acetate 103.49
    tert-butyl acetate 124.29
    decalin 33.31
    glycerin 12.87
    diglyme 213.51
    acrylic acid 32.12
    isopropyl myristate 92.84
    n-butyric acid 50.97
    acetyl acetate 116.89
    di(2-ethylhexyl) phthalate 73.32
    ethyl propionate 132.68
    nitromethane 94.97
    1,2-diethoxyethane 171.66
    benzonitrile 133.1
    trioctyl phosphate 59.38
    1-bromopropane 126.16
    gamma-valerolactone 401.28
    n-decanol 50.38
    triethyl phosphate 83.22
    4-methyl-2-pentanol 19.68
    propionitrile 51.75
    vinylene carbonate 202.34
    1,1,2-trichlorotrifluoroethane 113.71
    DMS 185.38
    cumene 89.01
    2-octanol 48.55
    2-hexanone 151.75
    octyl acetate 105.01
    limonene 124.04
    1,2-dimethoxyethane 201.2
    ethyl orthosilicate 75.02
    tributyl phosphate 70.3
    diacetone alcohol 89.42
    N,N-dimethylaniline 141.28
    acrylonitrile 69.46
    aniline 85.57
    1,3-propanediol 19.38
    bromobenzene 255.09
    dibromomethane 220.0
    1,1,2,2-tetrachloroethane 283.53
    2-methyl-cyclohexyl acetate 142.55
    tetrabutyl urea 117.52
    diisobutyl methanol 53.42
    2-phenylethanol 115.48
    styrene 139.08
    dioctyl adipate 113.77
    dimethyl sulfate 197.53
    ethyl butyrate 166.48
    methyl lactate 49.87
    butyl lactate 78.05
    diethyl carbonate 112.43
    propanediol butyl ether 48.54
    triethyl orthoformate 108.67
    p-tert-butyltoluene 94.93
    methyl 4-tert-butylbenzoate 135.25
    morpholine 173.96
    tert-butylamine 22.01
    n-dodecanol 44.01
    dimethoxymethane 232.57
    ethylene carbonate 171.33
    cyrene 121.71
    2-ethoxyethyl acetate 177.72
    2-ethylhexyl acetate 175.37
    1,2,4-trichlorobenzene 203.56
    4-methylpyridine 247.58
    dibutyl ether 120.69
    2,6-dimethyl-4-heptanol 53.42
    DEF 204.25
    dimethyl isosorbide 219.49
    tetrachloroethylene 210.7
    eugenol 124.71
    triacetin 154.31
    span 80 75.86
    1,4-butanediol 15.35
    1,1-dichloroethane 166.67
    2-methyl-1-pentanol 32.0
    methyl formate 88.21
    2-methyl-1-butanol 24.44
    n-decane 35.42
    butyronitrile 57.04
    3,7-dimethyl-1-octanol 55.55
    1-chlorooctane 88.33
    1-chlorotetradecane 45.94
    n-nonane 35.39
    undecane 28.49
    tert-butylcyclohexane 28.01
    cyclooctane 23.55
    cyclopentanol 56.66
    tetrahydropyran 186.5
    tert-amyl methyl ether 61.62
    2,5,8-trioxanonane 156.28
    1-hexene 55.86
    2-isopropoxyethanol 51.49
    2,2,2-trifluoroethanol 18.41
    methyl butyrate 175.0

    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%