2(5H)-Thiophenone, 3,4-dimethyl-

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  • Identifiers

    CAS number
    33922-75-7

    Molecular formula
    C6H8OS

    SMILES
    CC1=C(C(=O)SC1)C

    Retention indicies (RI)

    • DB5: 1217.0

  • Odor profile

    Roasted 61.88%
    Meaty 53.06%
    Sulfurous 52.88%
    Burnt 45.62%
    Nutty 38.04%
    Caramellic 37.53%
    Savory 35.07%
    Coffee 33.49%
    Sweet 32.6%
    Onion 31.01%

    Scent© AI

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.54 (neutral)

    Molecular weight
    128.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    191°C

    Flash point est.
    81.91 ˚C

  • Synonyms

    • 2(5H)-Thiophenone, 3,4-dimethyl-
    • 33922-75-7
    • 2,5-Dihydro-3,4-dimethylthiophen-2-one
    • 3,4-dimethyl-2(5H)-thiophenone
    • SCHEMBL16223435
    • DTXSID40187546
    • IXXRQTNARJNVHF-UHFFFAOYSA-N
    • 2,5-Dihydrothiophen-2-one, 3,4-dimethyl

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 234.02
    methanol 290.92
    isopropanol 179.74
    water 14.26
    ethyl acetate 245.68
    n-propanol 184.2
    acetone 360.92
    n-butanol 152.63
    acetonitrile 291.27
    DMF 516.14
    toluene 128.9
    isobutanol 135.04
    1,4-dioxane 605.82
    methyl acetate 374.11
    THF 402.28
    2-butanone 298.57
    n-pentanol 121.22
    sec-butanol 165.89
    n-hexane 10.69
    ethylene glycol 96.65
    NMP 410.16
    cyclohexane 18.04
    DMSO 336.15
    n-butyl acetate 156.64
    n-octanol 91.51
    chloroform 957.74
    n-propyl acetate 165.08
    acetic acid 377.94
    dichloromethane 597.56
    cyclohexanone 340.01
    propylene glycol 106.12
    isopropyl acetate 163.72
    DMAc 440.54
    2-ethoxyethanol 290.44
    isopentanol 141.74
    n-heptane 10.98
    ethyl formate 191.59
    1,2-dichloroethane 317.14
    n-hexanol 119.37
    2-methoxyethanol 415.47
    isobutyl acetate 113.45
    tetrachloromethane 215.88
    n-pentyl acetate 152.65
    transcutol 922.44
    n-heptanol 105.89
    ethylbenzene 103.02
    MIBK 148.48
    2-propoxyethanol 262.15
    tert-butanol 223.57
    MTBE 179.46
    2-butoxyethanol 245.19
    propionic acid 276.66
    o-xylene 128.45
    formic acid 236.36
    diethyl ether 176.58
    m-xylene 107.55
    p-xylene 187.41
    chlorobenzene 257.44
    dimethyl carbonate 132.71
    n-octane 7.18
    formamide 489.68
    cyclopentanone 422.3
    2-pentanone 189.49
    anisole 296.89
    cyclopentyl methyl ether 164.12
    gamma-butyrolactone 496.47
    1-methoxy-2-propanol 282.89
    pyridine 465.24
    3-pentanone 158.76
    furfural 598.87
    n-dodecane 6.83
    diethylene glycol 237.19
    diisopropyl ether 62.09
    tert-amyl alcohol 192.39
    acetylacetone 313.32
    n-hexadecane 8.07
    acetophenone 291.03
    methyl propionate 203.24
    isopentyl acetate 166.33
    trichloroethylene 950.95
    n-nonanol 87.59
    cyclohexanol 135.16
    benzyl alcohol 215.07
    2-ethylhexanol 82.56
    isooctanol 94.27
    dipropyl ether 76.62
    1,2-dichlorobenzene 283.17
    ethyl lactate 100.18
    propylene carbonate 288.86
    n-methylformamide 347.76
    2-pentanol 117.43
    n-pentane 12.29
    1-propoxy-2-propanol 184.32
    1-methoxy-2-propyl acetate 207.33
    2-(2-methoxypropoxy) propanol 242.02
    mesitylene 76.61
    ε-caprolactone 311.57
    p-cymene 68.27
    epichlorohydrin 528.44
    1,1,1-trichloroethane 520.7
    2-aminoethanol 183.68
    morpholine-4-carbaldehyde 579.37
    sulfolane 502.78
    2,2,4-trimethylpentane 11.56
    2-methyltetrahydrofuran 281.53
    n-hexyl acetate 207.58
    isooctane 10.82
    2-(2-butoxyethoxy)ethanol 323.76
    sec-butyl acetate 123.68
    tert-butyl acetate 208.34
    decalin 18.25
    glycerin 175.54
    diglyme 629.56
    acrylic acid 290.14
    isopropyl myristate 85.95
    n-butyric acid 244.59
    acetyl acetate 211.86
    di(2-ethylhexyl) phthalate 96.44
    ethyl propionate 136.2
    nitromethane 802.29
    1,2-diethoxyethane 254.46
    benzonitrile 275.45
    trioctyl phosphate 62.58
    1-bromopropane 129.77
    gamma-valerolactone 624.64
    n-decanol 61.98
    triethyl phosphate 83.23
    4-methyl-2-pentanol 86.48
    propionitrile 186.8
    vinylene carbonate 320.51
    1,1,2-trichlorotrifluoroethane 514.8
    DMS 205.86
    cumene 86.26
    2-octanol 78.05
    2-hexanone 175.33
    octyl acetate 107.86
    limonene 76.98
    1,2-dimethoxyethane 404.77
    ethyl orthosilicate 83.69
    tributyl phosphate 75.37
    diacetone alcohol 243.36
    N,N-dimethylaniline 201.06
    acrylonitrile 299.0
    aniline 226.34
    1,3-propanediol 229.47
    bromobenzene 241.15
    dibromomethane 334.72
    1,1,2,2-tetrachloroethane 668.0
    2-methyl-cyclohexyl acetate 134.9
    tetrabutyl urea 90.69
    diisobutyl methanol 62.15
    2-phenylethanol 203.6
    styrene 127.47
    dioctyl adipate 119.7
    dimethyl sulfate 222.53
    ethyl butyrate 128.9
    methyl lactate 143.86
    butyl lactate 136.26
    diethyl carbonate 106.54
    propanediol butyl ether 211.77
    triethyl orthoformate 107.68
    p-tert-butyltoluene 68.18
    methyl 4-tert-butylbenzoate 240.4
    morpholine 491.67
    tert-butylamine 132.16
    n-dodecanol 45.57
    dimethoxymethane 262.65
    ethylene carbonate 228.12
    cyrene 228.08
    2-ethoxyethyl acetate 261.19
    2-ethylhexyl acetate 130.83
    1,2,4-trichlorobenzene 349.47
    4-methylpyridine 405.03
    dibutyl ether 89.77
    2,6-dimethyl-4-heptanol 62.15
    DEF 223.97
    dimethyl isosorbide 365.22
    tetrachloroethylene 528.72
    eugenol 279.04
    triacetin 247.08
    span 80 202.86
    1,4-butanediol 104.45
    1,1-dichloroethane 394.06
    2-methyl-1-pentanol 112.99
    methyl formate 264.65
    2-methyl-1-butanol 126.46
    n-decane 11.22
    butyronitrile 152.94
    3,7-dimethyl-1-octanol 94.83
    1-chlorooctane 57.52
    1-chlorotetradecane 23.4
    n-nonane 9.64
    undecane 8.47
    tert-butylcyclohexane 20.22
    cyclooctane 7.16
    cyclopentanol 162.23
    tetrahydropyran 262.15
    tert-amyl methyl ether 135.79
    2,5,8-trioxanonane 420.08
    1-hexene 46.06
    2-isopropoxyethanol 213.89
    2,2,2-trifluoroethanol 274.03
    methyl butyrate 183.3

    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
Adenocalymma alliaceum (Brazil) 1b flower Adenocalymma alliaceum Miers, fam. Bignoniaceae 0.3%