Thianthrene

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    92-85-3

    Molecular formula
    C12H8S2

    SMILES
    C1=CC=C2C(=C1)SC3=CC=CC=C3S2

  • Odor profile

    Meaty 69.97%
    Sulfurous 68.7%
    Burnt 55.33%
    Roasted 45.31%
    Mushroom 42.94%
    Earthy 40.01%
    Cooked 34.17%
    Coffee 33.36%
    Garlic 32.27%
    Smoky 32.12%

    Scent© AI

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    5.54 (weak acid)

    Molecular weight
    216.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    384°C

    Flash point est.
    185.22 ˚C

  • Synonyms

    • THIANTHRENE
    • 92-85-3
    • Thianthren
    • Thiaanthrene
    • 9,10-Dithiaanthracene
    • diphenylene disulphide
    • dibenzo-1,4-dithiin
    • DIPHENYLENE DISULFIDE
    • DIBENZODITHIODIOXANE
    • CHEBI:64511
    • NSC 439
    • NSC-439
    • EINECS 202-197-0
    • MFCD00005065
    • 4139V9M46H
    • AI3-00638
    • NSC439
    • DTXSID6059071
    • C12H8S2
    • Thianthrene, 97%
    • 9,10Dithiaanthracene
    • Thianthrene (Standard)
    • SCHEMBL7786
    • CHEMBL488176
    • DTXCID4048779
    • UNII-4139V9M46H
    • HY-W014120R
    • AC7909
    • AKOS000279684
    • CS-W014836
    • DS-4155
    • HY-W014120
    • NCGC00341178-01
    • AC-16498
    • SY051640
    • DB-057337
    • NS00041440
    • T0184
    • EN300-20686
    • AB00990919-01
    • AB00990919-03
    • AE-641/04637003
    • Q424898
    • CU-00000000457-1
    • Z104479794
    • InChI=1/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8
    • 202-197-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.28
    methanol 6.48
    isopropanol 9.17
    water 0.0
    ethyl acetate 102.61
    n-propanol 12.63
    acetone 168.13
    n-butanol 11.11
    acetonitrile 35.68
    DMF 597.02
    toluene 126.24
    isobutanol 10.43
    1,4-dioxane 296.56
    methyl acetate 134.56
    THF 597.01
    2-butanone 147.32
    n-pentanol 11.63
    sec-butanol 9.5
    n-hexane 7.63
    ethylene glycol 4.34
    NMP 910.61
    cyclohexane 27.14
    DMSO 253.02
    n-butyl acetate 130.82
    n-octanol 21.39
    chloroform 306.13
    n-propyl acetate 92.47
    acetic acid 28.42
    dichloromethane 399.92
    cyclohexanone 407.29
    propylene glycol 5.26
    isopropyl acetate 81.09
    DMAc 439.34
    2-ethoxyethanol 30.22
    isopentanol 11.47
    n-heptane 18.94
    ethyl formate 89.5
    1,2-dichloroethane 306.78
    n-hexanol 22.97
    2-methoxyethanol 48.22
    isobutyl acetate 72.86
    tetrachloromethane 55.46
    n-pentyl acetate 99.74
    transcutol 90.67
    n-heptanol 17.72
    ethylbenzene 75.79
    MIBK 72.02
    2-propoxyethanol 50.87
    tert-butanol 14.38
    MTBE 35.77
    2-butoxyethanol 35.19
    propionic acid 33.56
    o-xylene 79.66
    formic acid 4.86
    diethyl ether 53.19
    m-xylene 74.14
    p-xylene 95.08
    chlorobenzene 208.05
    dimethyl carbonate 127.4
    n-octane 12.48
    formamide 23.35
    cyclopentanone 748.63
    2-pentanone 115.19
    anisole 144.37
    cyclopentyl methyl ether 201.66
    gamma-butyrolactone 773.08
    1-methoxy-2-propanol 37.18
    pyridine 379.65
    3-pentanone 133.46
    furfural 572.31
    n-dodecane 9.32
    diethylene glycol 29.27
    diisopropyl ether 26.89
    tert-amyl alcohol 13.25
    acetylacetone 237.78
    n-hexadecane 11.62
    acetophenone 178.07
    methyl propionate 129.53
    isopentyl acetate 110.47
    trichloroethylene 689.82
    n-nonanol 22.63
    cyclohexanol 30.21
    benzyl alcohol 61.6
    2-ethylhexanol 29.83
    isooctanol 17.08
    dipropyl ether 80.32
    1,2-dichlorobenzene 228.65
    ethyl lactate 35.91
    propylene carbonate 326.35
    n-methylformamide 112.39
    2-pentanol 9.17
    n-pentane 5.42
    1-propoxy-2-propanol 44.05
    1-methoxy-2-propyl acetate 142.76
    2-(2-methoxypropoxy) propanol 49.74
    mesitylene 54.35
    ε-caprolactone 307.57
    p-cymene 60.31
    epichlorohydrin 553.67
    1,1,1-trichloroethane 210.52
    2-aminoethanol 7.56
    morpholine-4-carbaldehyde 558.46
    sulfolane 825.75
    2,2,4-trimethylpentane 4.03
    2-methyltetrahydrofuran 260.29
    n-hexyl acetate 104.93
    isooctane 3.79
    2-(2-butoxyethoxy)ethanol 52.94
    sec-butyl acetate 65.58
    tert-butyl acetate 96.27
    decalin 18.79
    glycerin 10.18
    diglyme 164.21
    acrylic acid 41.57
    isopropyl myristate 55.86
    n-butyric acid 41.27
    acetyl acetate 110.31
    di(2-ethylhexyl) phthalate 49.57
    ethyl propionate 92.2
    nitromethane 145.78
    1,2-diethoxyethane 113.17
    benzonitrile 151.91
    trioctyl phosphate 35.58
    1-bromopropane 90.58
    gamma-valerolactone 679.89
    n-decanol 18.81
    triethyl phosphate 71.48
    4-methyl-2-pentanol 8.35
    propionitrile 43.76
    vinylene carbonate 320.24
    1,1,2-trichlorotrifluoroethane 199.67
    DMS 189.72
    cumene 47.21
    2-octanol 16.24
    2-hexanone 98.08
    octyl acetate 63.09
    limonene 82.47
    1,2-dimethoxyethane 145.05
    ethyl orthosilicate 60.65
    tributyl phosphate 46.95
    diacetone alcohol 66.29
    N,N-dimethylaniline 110.65
    acrylonitrile 79.94
    aniline 78.67
    1,3-propanediol 11.94
    bromobenzene 268.54
    dibromomethane 217.76
    1,1,2,2-tetrachloroethane 405.39
    2-methyl-cyclohexyl acetate 102.5
    tetrabutyl urea 85.19
    diisobutyl methanol 23.44
    2-phenylethanol 74.94
    styrene 103.23
    dioctyl adipate 84.73
    dimethyl sulfate 292.4
    ethyl butyrate 117.85
    methyl lactate 49.39
    butyl lactate 50.63
    diethyl carbonate 87.62
    propanediol butyl ether 26.47
    triethyl orthoformate 85.17
    p-tert-butyltoluene 55.95
    methyl 4-tert-butylbenzoate 111.45
    morpholine 213.1
    tert-butylamine 9.32
    n-dodecanol 16.63
    dimethoxymethane 203.5
    ethylene carbonate 227.11
    cyrene 121.27
    2-ethoxyethyl acetate 144.86
    2-ethylhexyl acetate 115.49
    1,2,4-trichlorobenzene 271.85
    4-methylpyridine 276.71
    dibutyl ether 67.58
    2,6-dimethyl-4-heptanol 23.44
    DEF 209.36
    dimethyl isosorbide 220.97
    tetrachloroethylene 260.65
    eugenol 88.33
    triacetin 134.02
    span 80 47.61
    1,4-butanediol 6.91
    1,1-dichloroethane 147.71
    2-methyl-1-pentanol 13.1
    methyl formate 144.16
    2-methyl-1-butanol 10.74
    n-decane 14.61
    butyronitrile 40.93
    3,7-dimethyl-1-octanol 22.42
    1-chlorooctane 45.46
    1-chlorotetradecane 22.92
    n-nonane 14.33
    undecane 11.37
    tert-butylcyclohexane 12.96
    cyclooctane 15.07
    cyclopentanol 54.98
    tetrahydropyran 195.2
    tert-amyl methyl ether 38.92
    2,5,8-trioxanonane 116.08
    1-hexene 23.18
    2-isopropoxyethanol 27.64
    2,2,2-trifluoroethanol 21.94
    methyl butyrate 128.24

    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
Porophyllum ruderale (Brazil) 1b root Porophyllum ruderale Sass, fam. Asteraceae (Compositae) 14.1%