4-Butyl-2-thiophenecarboxaldehyde

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  • Identifiers

    CAS number
    163461-01-6

    Molecular formula
    C9H12OS

    SMILES
    CCCCC1=CSC(=C1)C=O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 61.59%
    Green 51.02%
    Fatty 49.84%
    Roasted 36.95%
    Nutty 34.84%
    Meaty 32.73%
    Caramellic 30.44%
    Floral 29.02%
    Sweet 27.36%
    Tropical 27.15%

     

    Flavor
    Green 59.49%
    Fatty 55.73%
    Spicy 41.71%
    Herbal 41.54%
    Woody 40.02%
    Oily 38.44%
    Waxy 38.18%
    Fresh 34.74%
    Earthy 34.15%
    Fat 33.51%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    6.8 (neutral)

    Molecular weight
    168.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    261°C

    Flash point

    • 93.01 ˚C est.

  • Synonyms

    • 4-Butyl-2-thiophenecarboxaldehyde
    • Fema No. 4839, 4-
    • 665EK0O4Z6
    • 2-Thiophenecarboxaldehyde, 4-butyl-
    • UNII-665EK0O4Z6
    • 163461-01-6
    • 4-butylthiophene-2-carbaldehyde
    • SCHEMBL18826021
    • 163461-01-6

  • Applications

    4-Butyl-2-thiophenecarboxaldehyde (CAS 163461-01-6) is used mainly as an odorant in fragrance chemistry and as an intermediate in the synthesis of thiophene-containing compounds. In fragrance and cosmetics, it is considered an aroma ingredient or a precursor for more complex thiophene-based scent compounds; in personal care and household products, it may serve as a fragrance component in formulations. It is also employed as an intermediate in industrial manufacturing for the synthesis of specialty thiophene-based chemicals. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 922.91
    methanol 764.37
    isopropanol 600.67
    water 0.15
    ethyl acetate 2045.76
    n-propanol 761.97
    acetone 3660.13
    n-butanol 681.46
    acetonitrile 1209.58
    DMF 3697.79
    toluene 1098.12
    isobutanol 566.78
    1,4-dioxane 1847.88
    methyl acetate 1821.05
    THF 2793.52
    2-butanone 2565.84
    n-pentanol 496.44
    sec-butanol 534.71
    n-hexane 47.1
    ethylene glycol 204.95
    NMP 2448.49
    cyclohexane 92.12
    DMSO 3737.8
    n-butyl acetate 1113.81
    n-octanol 161.01
    chloroform 2681.25
    n-propyl acetate 1122.53
    acetic acid 758.49
    dichloromethane 2960.42
    cyclohexanone 2622.21
    propylene glycol 321.08
    isopropyl acetate 1080.96
    DMAc 2070.54
    2-ethoxyethanol 887.39
    isopentanol 643.63
    n-heptane 23.76
    ethyl formate 850.44
    1,2-dichloroethane 3000.91
    n-hexanol 537.86
    2-methoxyethanol 1585.23
    isobutyl acetate 643.03
    tetrachloromethane 376.8
    n-pentyl acetate 459.05
    transcutol 3758.0
    n-heptanol 169.4
    ethylbenzene 383.95
    MIBK 928.69
    2-propoxyethanol 993.69
    tert-butanol 730.75
    MTBE 1092.48
    2-butoxyethanol 430.29
    propionic acid 804.59
    o-xylene 453.99
    formic acid 254.4
    diethyl ether 1135.08
    m-xylene 614.73
    p-xylene 453.42
    chlorobenzene 1484.93
    dimethyl carbonate 649.25
    n-octane 10.48
    formamide 651.38
    cyclopentanone 3322.46
    2-pentanone 2064.77
    anisole 960.7
    cyclopentyl methyl ether 1505.44
    gamma-butyrolactone 2982.46
    1-methoxy-2-propanol 1258.73
    pyridine 2363.67
    3-pentanone 1301.35
    furfural 2293.59
    n-dodecane 9.35
    diethylene glycol 758.7
    diisopropyl ether 280.73
    tert-amyl alcohol 585.55
    acetylacetone 2093.2
    n-hexadecane 11.9
    acetophenone 843.07
    methyl propionate 1643.86
    isopentyl acetate 874.9
    trichloroethylene 5724.16
    n-nonanol 139.4
    cyclohexanol 677.17
    benzyl alcohol 700.77
    2-ethylhexanol 290.32
    isooctanol 152.72
    dipropyl ether 352.85
    1,2-dichlorobenzene 1117.89
    ethyl lactate 341.8
    propylene carbonate 1310.52
    n-methylformamide 1529.22
    2-pentanol 443.84
    n-pentane 39.0
    1-propoxy-2-propanol 683.12
    1-methoxy-2-propyl acetate 1045.45
    2-(2-methoxypropoxy) propanol 470.82
    mesitylene 293.61
    ε-caprolactone 1820.62
    p-cymene 156.04
    epichlorohydrin 3619.62
    1,1,1-trichloroethane 2132.95
    2-aminoethanol 431.52
    morpholine-4-carbaldehyde 2129.62
    sulfolane 3115.47
    2,2,4-trimethylpentane 32.92
    2-methyltetrahydrofuran 2192.81
    n-hexyl acetate 603.57
    isooctane 31.97
    2-(2-butoxyethoxy)ethanol 717.22
    sec-butyl acetate 683.7
    tert-butyl acetate 1078.48
    decalin 58.13
    glycerin 444.81
    diglyme 1450.28
    acrylic acid 720.11
    isopropyl myristate 184.99
    n-butyric acid 1107.71
    acetyl acetate 890.35
    di(2-ethylhexyl) phthalate 184.22
    ethyl propionate 828.59
    nitromethane 2404.66
    1,2-diethoxyethane 995.79
    benzonitrile 1032.64
    trioctyl phosphate 122.43
    1-bromopropane 1070.04
    gamma-valerolactone 3347.07
    n-decanol 104.58
    triethyl phosphate 210.6
    4-methyl-2-pentanol 273.92
    propionitrile 919.7
    vinylene carbonate 1216.18
    1,1,2-trichlorotrifluoroethane 1840.25
    DMS 703.85
    cumene 203.61
    2-octanol 126.48
    2-hexanone 1155.51
    octyl acetate 230.76
    limonene 235.12
    1,2-dimethoxyethane 1591.48
    ethyl orthosilicate 211.93
    tributyl phosphate 183.51
    diacetone alcohol 1045.19
    N,N-dimethylaniline 470.88
    acrylonitrile 1384.22
    aniline 1180.28
    1,3-propanediol 634.57
    bromobenzene 1629.03
    dibromomethane 1812.7
    1,1,2,2-tetrachloroethane 3339.96
    2-methyl-cyclohexyl acetate 392.53
    tetrabutyl urea 248.09
    diisobutyl methanol 172.72
    2-phenylethanol 594.78
    styrene 620.13
    dioctyl adipate 276.23
    dimethyl sulfate 1004.27
    ethyl butyrate 573.81
    methyl lactate 534.96
    butyl lactate 370.15
    diethyl carbonate 343.81
    propanediol butyl ether 476.02
    triethyl orthoformate 337.84
    p-tert-butyltoluene 153.55
    methyl 4-tert-butylbenzoate 393.54
    morpholine 2391.43
    tert-butylamine 417.44
    n-dodecanol 78.89
    dimethoxymethane 1623.32
    ethylene carbonate 982.11
    cyrene 526.23
    2-ethoxyethyl acetate 871.13
    2-ethylhexyl acetate 655.03
    1,2,4-trichlorobenzene 1335.3
    4-methylpyridine 2640.93
    dibutyl ether 309.65
    2,6-dimethyl-4-heptanol 172.72
    DEF 1863.36
    dimethyl isosorbide 855.12
    tetrachloroethylene 2010.01
    eugenol 449.03
    triacetin 533.94
    span 80 375.84
    1,4-butanediol 269.17
    1,1-dichloroethane 2412.23
    2-methyl-1-pentanol 455.39
    methyl formate 1039.96
    2-methyl-1-butanol 570.43
    n-decane 16.46
    butyronitrile 912.12
    3,7-dimethyl-1-octanol 215.87
    1-chlorooctane 143.68
    1-chlorotetradecane 49.98
    n-nonane 15.38
    undecane 12.03
    tert-butylcyclohexane 53.98
    cyclooctane 30.17
    cyclopentanol 711.36
    tetrahydropyran 1959.54
    tert-amyl methyl ether 651.95
    2,5,8-trioxanonane 807.51
    1-hexene 321.7
    2-isopropoxyethanol 623.63
    2,2,2-trifluoroethanol 312.74
    methyl butyrate 1196.81

    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