Thiacremonone

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  • Identifiers

    CAS number
    96504-28-8

    Molecular formula
    C6H8O3S

    SMILES
    CC1=C(C(=O)C(S1)(C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Meaty 72.42%
    Sulfurous 64.86%
    Roasted 62.79%
    Savory 47.51%
    Burnt 40.27%
    Cooked 34.48%
    Onion 31.44%
    Beefy 30.7%
    Odorless 28.16%
    Coffee 26.63%

     

    Flavor
    Caramel 35.74%
    Nutty 33.22%
    Roasted 29.93%
    Burnt 28.25%
    Bread 28.24%
    Coffee 24.34%
    Maple 24.14%
    Sugar 23.63%
    Cotton candy 23.03%
    Sweet 23.02%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    8.81 (weak base)

    Molecular weight
    160.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    317°C

    Flash point

    • 123.63 ˚C est.

  • Synonyms

    • Thiacremonone
    • 96504-28-8
    • 2,4-dihydroxy-2,5-dimethylthiophen-3-one
    • DTXSID601317711
    • 2,4-dihydroxy-2,5-dimethyl-2,3-dihydrothiophen-3-one
    • RefChem:189237
    • DTXCID401747514
    • 2,4-Dihydroxy-2,5-dimethylthiophen-3(2H)-one
    • 2,5-Dimethyl-2,4-dihydroxy-3(2H)-thiophenone
    • 2,4-Dihydroxy-2,5-dimethyl-3(2H)-thiophenone
    • SCHEMBL13240952
    • CHEBI:177511
    • JYMIRUWYSKOKRU-UHFFFAOYSA-N
    • AT21857
    • 2,4-Dihydroxy-2,5-dimethyl-3(2H)-thiophenone #
    • 2,4-Dihydroxy-2,5-dimethyl-3(2H)-thiophenone, 9CI
    • 2,5-dimethyl-2,4-dihydroxy-2,3-dihydrothiophen-3-one
    • 96504-28-8

  • Applications

    Thiacremonone (CAS 96504-28-8) is principally evaluated as a fragrance ingredient and odorant for perfumery and cosmetics, where it can serve as a note in fragrance formulations such as shampoos and other personal care products. It is also considered as an organic-synthesis intermediate in industrial manufacturing. Due to its distinctive odor, thiacremonone may be explored for household and cleaning products to impart or adjust scent, and it can be incorporated into coatings, inks, adhesives and plastics formulations as an aroma-related additive in certain formulations, subject to formulation requirements and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 521.9
    methanol 860.59
    isopropanol 258.3
    water 109.43
    ethyl acetate 141.05
    n-propanol 266.33
    acetone 244.31
    n-butanol 208.92
    acetonitrile 109.79
    DMF 726.99
    toluene 15.8
    isobutanol 127.71
    1,4-dioxane 307.74
    methyl acetate 119.81
    THF 595.24
    2-butanone 121.42
    n-pentanol 134.34
    sec-butanol 161.46
    n-hexane 3.35
    ethylene glycol 411.09
    NMP 303.79
    cyclohexane 2.51
    DMSO 547.73
    n-butyl acetate 51.58
    n-octanol 73.39
    chloroform 76.88
    n-propyl acetate 71.81
    acetic acid 371.61
    dichloromethane 82.57
    cyclohexanone 110.14
    propylene glycol 253.84
    isopropyl acetate 94.76
    DMAc 217.46
    2-ethoxyethanol 489.99
    isopentanol 129.24
    n-heptane 5.76
    ethyl formate 145.94
    1,2-dichloroethane 58.97
    n-hexanol 121.89
    2-methoxyethanol 1029.57
    isobutyl acetate 36.43
    tetrachloromethane 16.76
    n-pentyl acetate 53.61
    transcutol 476.43
    n-heptanol 81.5
    ethylbenzene 10.75
    MIBK 111.73
    2-propoxyethanol 386.09
    tert-butanol 230.15
    MTBE 86.23
    2-butoxyethanol 193.62
    propionic acid 148.58
    o-xylene 15.88
    formic acid 761.67
    diethyl ether 147.14
    m-xylene 23.36
    p-xylene 11.65
    chlorobenzene 20.74
    dimethyl carbonate 108.65
    n-octane 3.1
    formamide 762.47
    cyclopentanone 224.27
    2-pentanone 165.1
    anisole 65.71
    cyclopentyl methyl ether 150.17
    gamma-butyrolactone 316.19
    1-methoxy-2-propanol 702.37
    pyridine 77.2
    3-pentanone 75.29
    furfural 269.21
    n-dodecane 3.03
    diethylene glycol 503.51
    diisopropyl ether 40.0
    tert-amyl alcohol 136.69
    acetylacetone 200.32
    n-hexadecane 3.28
    acetophenone 63.33
    methyl propionate 141.94
    isopentyl acetate 42.73
    trichloroethylene 103.21
    n-nonanol 64.86
    cyclohexanol 85.53
    benzyl alcohol 77.89
    2-ethylhexanol 47.62
    isooctanol 57.1
    dipropyl ether 56.34
    1,2-dichlorobenzene 26.03
    ethyl lactate 89.99
    propylene carbonate 133.03
    n-methylformamide 466.87
    2-pentanol 144.35
    n-pentane 6.15
    1-propoxy-2-propanol 195.54
    1-methoxy-2-propyl acetate 117.4
    2-(2-methoxypropoxy) propanol 119.04
    mesitylene 16.84
    ε-caprolactone 128.95
    p-cymene 14.42
    epichlorohydrin 293.97
    1,1,1-trichloroethane 36.42
    2-aminoethanol 444.46
    morpholine-4-carbaldehyde 401.9
    sulfolane 302.49
    2,2,4-trimethylpentane 4.14
    2-methyltetrahydrofuran 198.39
    n-hexyl acetate 77.61
    isooctane 4.92
    2-(2-butoxyethoxy)ethanol 208.11
    sec-butyl acetate 48.18
    tert-butyl acetate 117.69
    decalin 2.94
    glycerin 518.78
    diglyme 312.5
    acrylic acid 159.79
    isopropyl myristate 32.28
    n-butyric acid 175.03
    acetyl acetate 78.5
    di(2-ethylhexyl) phthalate 32.58
    ethyl propionate 76.79
    nitromethane 509.9
    1,2-diethoxyethane 94.61
    benzonitrile 44.14
    trioctyl phosphate 30.7
    1-bromopropane 26.73
    gamma-valerolactone 368.0
    n-decanol 44.91
    triethyl phosphate 31.87
    4-methyl-2-pentanol 84.09
    propionitrile 61.9
    vinylene carbonate 122.33
    1,1,2-trichlorotrifluoroethane 257.53
    DMS 59.97
    cumene 11.29
    2-octanol 56.7
    2-hexanone 69.68
    octyl acetate 44.1
    limonene 21.48
    1,2-dimethoxyethane 396.11
    ethyl orthosilicate 31.73
    tributyl phosphate 30.05
    diacetone alcohol 216.8
    N,N-dimethylaniline 49.58
    acrylonitrile 94.9
    aniline 51.46
    1,3-propanediol 537.04
    bromobenzene 14.27
    dibromomethane 41.31
    1,1,2,2-tetrachloroethane 82.7
    2-methyl-cyclohexyl acetate 43.46
    tetrabutyl urea 40.45
    diisobutyl methanol 35.13
    2-phenylethanol 74.72
    styrene 11.0
    dioctyl adipate 44.03
    dimethyl sulfate 163.63
    ethyl butyrate 51.37
    methyl lactate 175.92
    butyl lactate 64.02
    diethyl carbonate 32.64
    propanediol butyl ether 172.18
    triethyl orthoformate 41.74
    p-tert-butyltoluene 16.03
    methyl 4-tert-butylbenzoate 90.25
    morpholine 357.29
    tert-butylamine 93.96
    n-dodecanol 31.14
    dimethoxymethane 608.98
    ethylene carbonate 89.16
    cyrene 142.92
    2-ethoxyethyl acetate 91.1
    2-ethylhexyl acetate 30.94
    1,2,4-trichlorobenzene 32.56
    4-methylpyridine 70.01
    dibutyl ether 36.14
    2,6-dimethyl-4-heptanol 35.13
    DEF 170.21
    dimethyl isosorbide 183.08
    tetrachloroethylene 60.98
    eugenol 105.41
    triacetin 78.62
    span 80 99.02
    1,4-butanediol 203.69
    1,1-dichloroethane 47.24
    2-methyl-1-pentanol 80.84
    methyl formate 388.02
    2-methyl-1-butanol 105.97
    n-decane 5.09
    butyronitrile 73.46
    3,7-dimethyl-1-octanol 49.58
    1-chlorooctane 22.64
    1-chlorotetradecane 8.9
    n-nonane 4.44
    undecane 3.83
    tert-butylcyclohexane 3.76
    cyclooctane 2.03
    cyclopentanol 140.95
    tetrahydropyran 129.57
    tert-amyl methyl ether 77.71
    2,5,8-trioxanonane 216.21
    1-hexene 13.42
    2-isopropoxyethanol 241.88
    2,2,2-trifluoroethanol 222.66
    methyl butyrate 91.54

    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