2-Octanoylthiophene

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  • Identifiers

    CAS number
    30711-41-2

    Molecular formula
    C12H18OS

    SMILES
    CCCCCCCC(=O)C1=CC=CS1

    Safety labels

  • Odor profile

    Fragrance
    Roasted 51.17%
    Meaty 50.22%
    Fatty 45.11%
    Nutty 38.81%
    Green 33.88%
    Savory 33.45%
    Caramellic 28.37%
    Citrus 27.34%
    Cooked 26.55%
    Fruity 25.65%

     

    Flavor
    Herbal 44.45%
    Green 43.25%
    Fatty 40.84%
    Oily 37.23%
    Mushroom 36.01%
    Earthy 34.91%
    Waxy 34.89%
    Fruity 29.53%
    Creamy 26.43%
    Floral 25.21%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    7.28 (neutral)

    Molecular weight
    210.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    298°C

    Flash point

    • 112.27 ˚C est.

  • Synonyms

    • 2-Octanoylthiophene
    • 30711-41-2
    • 1-Octanone, 1-(2-thienyl)-
    • 1-(thiophen-2-yl)octan-1-one
    • 2-n-Octanoylthiophene
    • 1-thiophen-2-yloctan-1-one
    • 1-(2-thienyl)octan-1-one
    • MFCD00053146
    • 1-thiophen-2-yl-1-octanone
    • n-Heptyl 2-thienyl ketone
    • 2-Octanoyl thiophene
    • 1-(2-Thienyl)-1-octanone
    • 1-Thiophen-2-yl-octan-1-one
    • Thiophene, 2-octanoyl
    • SCHEMBL2787821
    • DTXSID00184738
    • QRJZCQOLJVIBDE-UHFFFAOYSA-N
    • AKOS009031187
    • AS-58917
    • DB-047882
    • CS-0333191
    • ST50826881
    • Q63399053
    • 30711-41-2

  • Applications

    2-Octanoylthiophene, CAS 30711-41-2, is primarily considered as an intermediate in chemical synthesis and as a potential odorant/fragrance ingredient for perfumery and cosmetics; it may also be evaluated for use in household products to impart fragrance. Owing to the thiophene core, this compound is studied as a building block for specialty polymers and for electronic applications (such as conductive polymers and thiophene-based systems), aiming to tune material properties and processing performance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1317.95
    methanol 981.13
    isopropanol 1060.18
    water 0.03
    ethyl acetate 2529.66
    n-propanol 1019.07
    acetone 5063.37
    n-butanol 1038.5
    acetonitrile 1935.58
    DMF 3781.4
    toluene 1371.87
    isobutanol 853.63
    1,4-dioxane 2680.96
    methyl acetate 2075.16
    THF 3304.32
    2-butanone 3216.27
    n-pentanol 803.31
    sec-butanol 830.65
    n-hexane 114.18
    ethylene glycol 95.93
    NMP 2369.38
    cyclohexane 280.88
    DMSO 3169.24
    n-butyl acetate 1830.5
    n-octanol 295.54
    chloroform 4599.89
    n-propyl acetate 1657.66
    acetic acid 999.23
    dichloromethane 4690.39
    cyclohexanone 4389.81
    propylene glycol 237.81
    isopropyl acetate 1513.42
    DMAc 2242.13
    2-ethoxyethanol 1053.57
    isopentanol 980.53
    n-heptane 61.4
    ethyl formate 1023.01
    1,2-dichloroethane 3957.04
    n-hexanol 797.33
    2-methoxyethanol 1568.3
    isobutyl acetate 963.66
    tetrachloromethane 497.27
    n-pentyl acetate 921.24
    transcutol 5154.82
    n-heptanol 277.89
    ethylbenzene 510.8
    MIBK 1224.04
    2-propoxyethanol 1283.83
    tert-butanol 1084.33
    MTBE 1686.21
    2-butoxyethanol 633.81
    propionic acid 834.64
    o-xylene 547.9
    formic acid 140.45
    diethyl ether 2091.87
    m-xylene 660.72
    p-xylene 637.11
    chlorobenzene 1935.97
    dimethyl carbonate 506.54
    n-octane 28.89
    formamide 362.29
    cyclopentanone 3661.88
    2-pentanone 2643.45
    anisole 1142.2
    cyclopentyl methyl ether 1740.09
    gamma-butyrolactone 2706.03
    1-methoxy-2-propanol 1302.75
    pyridine 3275.31
    3-pentanone 1758.81
    furfural 2207.56
    n-dodecane 24.42
    diethylene glycol 677.23
    diisopropyl ether 474.85
    tert-amyl alcohol 815.44
    acetylacetone 2317.34
    n-hexadecane 30.93
    acetophenone 1096.65
    methyl propionate 1585.65
    isopentyl acetate 1394.46
    trichloroethylene 6505.54
    n-nonanol 267.94
    cyclohexanol 1184.78
    benzyl alcohol 857.85
    2-ethylhexanol 472.74
    isooctanol 258.96
    dipropyl ether 703.35
    1,2-dichlorobenzene 1484.25
    ethyl lactate 408.76
    propylene carbonate 1456.74
    n-methylformamide 1065.43
    2-pentanol 748.74
    n-pentane 83.64
    1-propoxy-2-propanol 985.49
    1-methoxy-2-propyl acetate 1344.58
    2-(2-methoxypropoxy) propanol 644.64
    mesitylene 376.5
    ε-caprolactone 2637.29
    p-cymene 239.45
    epichlorohydrin 3786.93
    1,1,1-trichloroethane 3011.11
    2-aminoethanol 331.1
    morpholine-4-carbaldehyde 2289.81
    sulfolane 2708.4
    2,2,4-trimethylpentane 56.49
    2-methyltetrahydrofuran 2744.66
    n-hexyl acetate 1129.07
    isooctane 51.19
    2-(2-butoxyethoxy)ethanol 994.87
    sec-butyl acetate 1000.02
    tert-butyl acetate 1389.71
    decalin 121.45
    glycerin 299.38
    diglyme 2030.93
    acrylic acid 648.34
    isopropyl myristate 347.64
    n-butyric acid 1577.48
    acetyl acetate 1084.25
    di(2-ethylhexyl) phthalate 288.96
    ethyl propionate 1090.07
    nitromethane 2308.42
    1,2-diethoxyethane 1858.78
    benzonitrile 1427.66
    trioctyl phosphate 201.45
    1-bromopropane 1932.07
    gamma-valerolactone 3672.91
    n-decanol 189.0
    triethyl phosphate 304.08
    4-methyl-2-pentanol 385.25
    propionitrile 1351.98
    vinylene carbonate 1312.41
    1,1,2-trichlorotrifluoroethane 1641.98
    DMS 875.88
    cumene 285.4
    2-octanol 229.24
    2-hexanone 1806.6
    octyl acetate 412.89
    limonene 403.27
    1,2-dimethoxyethane 2174.75
    ethyl orthosilicate 301.67
    tributyl phosphate 293.08
    diacetone alcohol 1133.52
    N,N-dimethylaniline 589.47
    acrylonitrile 1582.91
    aniline 1269.06
    1,3-propanediol 607.3
    bromobenzene 2197.91
    dibromomethane 3158.79
    1,1,2,2-tetrachloroethane 4508.73
    2-methyl-cyclohexyl acetate 640.71
    tetrabutyl urea 395.64
    diisobutyl methanol 264.27
    2-phenylethanol 747.96
    styrene 875.13
    dioctyl adipate 463.94
    dimethyl sulfate 762.93
    ethyl butyrate 916.86
    methyl lactate 465.49
    butyl lactate 589.33
    diethyl carbonate 515.73
    propanediol butyl ether 643.3
    triethyl orthoformate 540.99
    p-tert-butyltoluene 226.85
    methyl 4-tert-butylbenzoate 555.29
    morpholine 3405.62
    tert-butylamine 660.26
    n-dodecanol 142.64
    dimethoxymethane 1681.54
    ethylene carbonate 1185.06
    cyrene 611.84
    2-ethoxyethyl acetate 1334.08
    2-ethylhexyl acetate 1036.04
    1,2,4-trichlorobenzene 1669.49
    4-methylpyridine 3419.21
    dibutyl ether 734.55
    2,6-dimethyl-4-heptanol 264.27
    DEF 2385.86
    dimethyl isosorbide 1084.6
    tetrachloroethylene 2497.65
    eugenol 596.44
    triacetin 882.14
    span 80 578.68
    1,4-butanediol 288.64
    1,1-dichloroethane 3742.87
    2-methyl-1-pentanol 699.63
    methyl formate 766.73
    2-methyl-1-butanol 848.65
    n-decane 44.97
    butyronitrile 1795.33
    3,7-dimethyl-1-octanol 358.38
    1-chlorooctane 319.43
    1-chlorotetradecane 110.45
    n-nonane 43.21
    undecane 31.82
    tert-butylcyclohexane 99.73
    cyclooctane 66.98
    cyclopentanol 1015.33
    tetrahydropyran 3373.98
    tert-amyl methyl ether 922.78
    2,5,8-trioxanonane 1114.25
    1-hexene 745.38
    2-isopropoxyethanol 807.32
    2,2,2-trifluoroethanol 259.06
    methyl butyrate 1625.18

    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