1-(2-Thienyl)propane-1,2-dione

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  • Identifiers

    CAS number
    13678-69-8

    Molecular formula
    C7H6O2S

    SMILES
    CC(=O)C(=O)C1=CC=CS1

  • Odor profile

    Caramellic 57.38%
    Nutty 51.06%
    Burnt 48.27%
    Woody 45.14%
    Roasted 41.44%
    Coffee 38.51%
    Popcorn 29.3%
    Meaty 28.34%
    Sulfurous 27.54%
    Cooked 26.62%

    Scent© AI

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    6.24 (neutral)

    Molecular weight
    154.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    258°C

    Flash point est.
    87.5 ˚C

  • Synonyms

    • 1-(2-Thienyl)propane-1,2-dione
    • 13678-69-8
    • 1-(thiophen-2-yl)propane-1,2-dione
    • 1-(2-Thienyl)-1,2-propanedione
    • 1-thiophen-2-ylpropane-1,2-dione
    • 1,2-Propanedione, 1-(2-thienyl)-
    • EINECS 237-174-4
    • 2-Pyruvoylthiophene
    • B8YYK9V3W2
    • SCHEMBL2610951
    • DTXSID80159929
    • CHEBI:172416
    • 1-(3'-Thienyl)-propan-1,2-dion
    • AKOS017514580
    • SB23041
    • CS-0058041
    • NS00024439
    • H11148

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 211.03
    methanol 381.16
    isopropanol 144.99
    water 18.66
    ethyl acetate 284.71
    n-propanol 153.48
    acetone 535.89
    n-butanol 147.73
    acetonitrile 362.39
    DMF 1301.08
    toluene 188.73
    isobutanol 122.3
    1,4-dioxane 599.78
    methyl acetate 332.18
    THF 555.69
    2-butanone 352.26
    n-pentanol 147.73
    sec-butanol 143.91
    n-hexane 31.37
    ethylene glycol 219.34
    NMP 915.39
    cyclohexane 29.76
    DMSO 767.72
    n-butyl acetate 166.43
    n-octanol 145.45
    chloroform 654.33
    n-propyl acetate 224.8
    acetic acid 262.84
    dichloromethane 685.17
    cyclohexanone 497.03
    propylene glycol 131.58
    isopropyl acetate 195.74
    DMAc 821.99
    2-ethoxyethanol 410.12
    isopentanol 137.05
    n-heptane 27.42
    ethyl formate 243.04
    1,2-dichloroethane 480.9
    n-hexanol 147.36
    2-methoxyethanol 610.98
    isobutyl acetate 153.52
    tetrachloromethane 130.76
    n-pentyl acetate 161.75
    transcutol 709.95
    n-heptanol 114.98
    ethylbenzene 140.74
    MIBK 219.41
    2-propoxyethanol 385.81
    tert-butanol 180.27
    MTBE 194.99
    2-butoxyethanol 256.79
    propionic acid 189.66
    o-xylene 155.33
    formic acid 212.66
    diethyl ether 220.51
    m-xylene 171.84
    p-xylene 172.43
    chlorobenzene 274.2
    dimethyl carbonate 246.56
    n-octane 21.01
    formamide 350.64
    cyclopentanone 631.47
    2-pentanone 305.25
    anisole 329.56
    cyclopentyl methyl ether 304.52
    gamma-butyrolactone 620.48
    1-methoxy-2-propanol 433.98
    pyridine 385.94
    3-pentanone 271.44
    furfural 690.46
    n-dodecane 22.98
    diethylene glycol 465.51
    diisopropyl ether 97.83
    tert-amyl alcohol 168.89
    acetylacetone 490.86
    n-hexadecane 26.16
    acetophenone 326.36
    methyl propionate 292.62
    isopentyl acetate 151.31
    trichloroethylene 851.98
    n-nonanol 122.86
    cyclohexanol 177.13
    benzyl alcohol 260.55
    2-ethylhexanol 108.53
    isooctanol 99.55
    dipropyl ether 129.18
    1,2-dichlorobenzene 293.64
    ethyl lactate 176.49
    propylene carbonate 319.76
    n-methylformamide 508.54
    2-pentanol 123.16
    n-pentane 27.21
    1-propoxy-2-propanol 228.9
    1-methoxy-2-propyl acetate 227.03
    2-(2-methoxypropoxy) propanol 234.32
    mesitylene 123.5
    ε-caprolactone 384.54
    p-cymene 88.14
    epichlorohydrin 651.02
    1,1,1-trichloroethane 369.26
    2-aminoethanol 208.46
    morpholine-4-carbaldehyde 935.47
    sulfolane 801.53
    2,2,4-trimethylpentane 25.8
    2-methyltetrahydrofuran 343.05
    n-hexyl acetate 234.55
    isooctane 22.22
    2-(2-butoxyethoxy)ethanol 299.35
    sec-butyl acetate 158.63
    tert-butyl acetate 231.31
    decalin 40.08
    glycerin 286.88
    diglyme 576.61
    acrylic acid 247.67
    isopropyl myristate 113.35
    n-butyric acid 200.64
    acetyl acetate 232.81
    di(2-ethylhexyl) phthalate 104.41
    ethyl propionate 215.76
    nitromethane 698.46
    1,2-diethoxyethane 227.18
    benzonitrile 324.35
    trioctyl phosphate 86.96
    1-bromopropane 195.82
    gamma-valerolactone 794.57
    n-decanol 99.1
    triethyl phosphate 107.24
    4-methyl-2-pentanol 96.6
    propionitrile 235.47
    vinylene carbonate 347.41
    1,1,2-trichlorotrifluoroethane 503.41
    DMS 252.57
    cumene 108.14
    2-octanol 105.72
    2-hexanone 243.42
    octyl acetate 134.85
    limonene 110.66
    1,2-dimethoxyethane 594.03
    ethyl orthosilicate 101.45
    tributyl phosphate 93.78
    diacetone alcohol 286.95
    N,N-dimethylaniline 255.84
    acrylonitrile 373.33
    aniline 218.77
    1,3-propanediol 252.16
    bromobenzene 298.01
    dibromomethane 389.98
    1,1,2,2-tetrachloroethane 631.93
    2-methyl-cyclohexyl acetate 141.14
    tetrabutyl urea 139.04
    diisobutyl methanol 81.3
    2-phenylethanol 209.82
    styrene 175.57
    dioctyl adipate 137.86
    dimethyl sulfate 453.96
    ethyl butyrate 147.9
    methyl lactate 239.37
    butyl lactate 137.4
    diethyl carbonate 113.22
    propanediol butyl ether 263.82
    triethyl orthoformate 118.09
    p-tert-butyltoluene 88.47
    methyl 4-tert-butylbenzoate 245.28
    morpholine 484.71
    tert-butylamine 119.32
    n-dodecanol 84.09
    dimethoxymethane 615.95
    ethylene carbonate 268.45
    cyrene 279.61
    2-ethoxyethyl acetate 221.42
    2-ethylhexyl acetate 128.22
    1,2,4-trichlorobenzene 331.51
    4-methylpyridine 433.76
    dibutyl ether 133.2
    2,6-dimethyl-4-heptanol 81.3
    DEF 460.31
    dimethyl isosorbide 345.84
    tetrachloroethylene 447.58
    eugenol 278.3
    triacetin 241.77
    span 80 180.02
    1,4-butanediol 165.57
    1,1-dichloroethane 361.22
    2-methyl-1-pentanol 140.42
    methyl formate 458.79
    2-methyl-1-butanol 134.83
    n-decane 32.9
    butyronitrile 217.53
    3,7-dimethyl-1-octanol 119.79
    1-chlorooctane 113.0
    1-chlorotetradecane 57.5
    n-nonane 32.14
    undecane 26.88
    tert-butylcyclohexane 39.94
    cyclooctane 20.24
    cyclopentanol 187.09
    tetrahydropyran 300.19
    tert-amyl methyl ether 185.5
    2,5,8-trioxanonane 379.96
    1-hexene 91.59
    2-isopropoxyethanol 286.66
    2,2,2-trifluoroethanol 196.32
    methyl butyrate 269.78

    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