3-Butylthiophene-2-carbaldehyde

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  • Identifiers

    CAS number
    163460-99-9

    Molecular formula
    C9H12OS

    SMILES
    CCCCC1=C(SC=C1)C=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fatty 48.23%
    Fruity 46.66%
    Roasted 44.62%
    Green 43.47%
    Meaty 40.93%
    Nutty 36.53%
    Caramellic 31.07%
    Sweet 28.14%
    Savory 27.96%
    Vegetable 26.46%

     

    Flavor
    Green 62.67%
    Fatty 54.48%
    Nutty 38.54%
    Oily 37.62%
    Spicy 37.15%
    Earthy 36.75%
    Herbal 36.47%
    Vegetable 34.44%
    Woody 31.74%
    Mushroom 31.09%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    6.38 (neutral)

    Molecular weight
    168.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    245°C

    Flash point

    • 95.53 ˚C est.

  • Synonyms

    • 3-butylthiophene-2-carbaldehyde
    • 163460-99-9
    • UNII-QW60A3NT0L
    • QW60A3NT0L
    • Fema No. 4839, 3-
    • 3-Butyl-2-thiophenecarboxaldehyde
    • 2-Thiophenecarboxaldehyde, 3-butyl-
    • SCHEMBL6819727
    • SCHEMBL7468489
    • EN300-7736988
    • Z1511787634
    • 163460-99-9

  • Applications

    3-Butylthiophene-2-carbaldehyde (CAS 163460-99-9) is primarily used as an organic synthesis intermediate and building block for thiophene-based compounds. It may serve as a precursor in the development of materials for organic electronics and conductive polymers, as well as a starting point for the synthesis of dyes or pigment-related thiophene derivatives. The aldehyde functionality enables further functionalization, making it a candidate for fragrance chemistry as an intermediate for scent compounds, and it may be evaluated as a specialized building block in pharmaceutical and agrochemical research under appropriate regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 716.25
    methanol 594.51
    isopropanol 502.66
    water 0.12
    ethyl acetate 1697.5
    n-propanol 648.54
    acetone 3138.06
    n-butanol 575.27
    acetonitrile 1376.53
    DMF 3768.37
    toluene 1147.99
    isobutanol 484.39
    1,4-dioxane 1578.45
    methyl acetate 1628.26
    THF 2486.97
    2-butanone 2257.08
    n-pentanol 385.48
    sec-butanol 454.38
    n-hexane 39.99
    ethylene glycol 147.21
    NMP 3184.59
    cyclohexane 129.36
    DMSO 4356.0
    n-butyl acetate 1083.71
    n-octanol 148.59
    chloroform 3484.39
    n-propyl acetate 991.68
    acetic acid 758.76
    dichloromethane 4386.84
    cyclohexanone 3347.05
    propylene glycol 236.63
    isopropyl acetate 761.87
    DMAc 1638.22
    2-ethoxyethanol 589.54
    isopentanol 504.55
    n-heptane 30.7
    ethyl formate 998.1
    1,2-dichloroethane 3721.71
    n-hexanol 461.53
    2-methoxyethanol 1205.56
    isobutyl acetate 474.19
    tetrachloromethane 531.84
    n-pentyl acetate 443.48
    transcutol 2760.95
    n-heptanol 156.13
    ethylbenzene 411.11
    MIBK 739.01
    2-propoxyethanol 789.71
    tert-butanol 552.71
    MTBE 649.71
    2-butoxyethanol 368.43
    propionic acid 798.89
    o-xylene 501.8
    formic acid 212.32
    diethyl ether 775.64
    m-xylene 627.3
    p-xylene 502.75
    chlorobenzene 1945.16
    dimethyl carbonate 551.83
    n-octane 11.63
    formamide 736.93
    cyclopentanone 3728.06
    2-pentanone 1741.38
    anisole 897.13
    cyclopentyl methyl ether 1350.8
    gamma-butyrolactone 3273.99
    1-methoxy-2-propanol 895.42
    pyridine 2962.47
    3-pentanone 1185.78
    furfural 2864.51
    n-dodecane 9.48
    diethylene glycol 543.25
    diisopropyl ether 185.01
    tert-amyl alcohol 478.06
    acetylacetone 1750.05
    n-hexadecane 12.08
    acetophenone 913.17
    methyl propionate 1365.68
    isopentyl acetate 751.99
    trichloroethylene 7250.08
    n-nonanol 127.0
    cyclohexanol 785.2
    benzyl alcohol 692.73
    2-ethylhexanol 272.15
    isooctanol 137.95
    dipropyl ether 322.79
    1,2-dichlorobenzene 1540.64
    ethyl lactate 288.32
    propylene carbonate 1549.19
    n-methylformamide 1829.68
    2-pentanol 366.8
    n-pentane 38.37
    1-propoxy-2-propanol 575.07
    1-methoxy-2-propyl acetate 841.08
    2-(2-methoxypropoxy) propanol 370.11
    mesitylene 304.29
    ε-caprolactone 2061.39
    p-cymene 185.45
    epichlorohydrin 3950.92
    1,1,1-trichloroethane 2620.37
    2-aminoethanol 325.9
    morpholine-4-carbaldehyde 2029.62
    sulfolane 3865.01
    2,2,4-trimethylpentane 26.69
    2-methyltetrahydrofuran 2077.82
    n-hexyl acetate 554.07
    isooctane 23.73
    2-(2-butoxyethoxy)ethanol 559.46
    sec-butyl acetate 523.41
    tert-butyl acetate 694.94
    decalin 59.8
    glycerin 319.01
    diglyme 1264.76
    acrylic acid 811.0
    isopropyl myristate 170.27
    n-butyric acid 1045.85
    acetyl acetate 779.07
    di(2-ethylhexyl) phthalate 175.39
    ethyl propionate 709.29
    nitromethane 2652.4
    1,2-diethoxyethane 812.42
    benzonitrile 1317.66
    trioctyl phosphate 115.98
    1-bromopropane 1200.18
    gamma-valerolactone 3543.76
    n-decanol 95.35
    triethyl phosphate 190.43
    4-methyl-2-pentanol 205.67
    propionitrile 984.17
    vinylene carbonate 1546.66
    1,1,2-trichlorotrifluoroethane 1846.59
    DMS 613.57
    cumene 199.66
    2-octanol 113.36
    2-hexanone 990.61
    octyl acetate 216.16
    limonene 280.3
    1,2-dimethoxyethane 1257.0
    ethyl orthosilicate 185.89
    tributyl phosphate 176.94
    diacetone alcohol 802.11
    N,N-dimethylaniline 449.39
    acrylonitrile 1665.57
    aniline 1292.87
    1,3-propanediol 498.45
    bromobenzene 2178.89
    dibromomethane 2557.52
    1,1,2,2-tetrachloroethane 4015.17
    2-methyl-cyclohexyl acetate 381.89
    tetrabutyl urea 237.45
    diisobutyl methanol 159.24
    2-phenylethanol 592.28
    styrene 653.01
    dioctyl adipate 259.83
    dimethyl sulfate 928.02
    ethyl butyrate 561.03
    methyl lactate 441.73
    butyl lactate 353.11
    diethyl carbonate 327.24
    propanediol butyl ether 411.19
    triethyl orthoformate 305.67
    p-tert-butyltoluene 168.19
    methyl 4-tert-butylbenzoate 394.53
    morpholine 2149.45
    tert-butylamine 333.8
    n-dodecanol 73.22
    dimethoxymethane 1285.99
    ethylene carbonate 1162.74
    cyrene 473.79
    2-ethoxyethyl acetate 756.34
    2-ethylhexyl acetate 592.9
    1,2,4-trichlorobenzene 1765.36
    4-methylpyridine 3032.21
    dibutyl ether 275.57
    2,6-dimethyl-4-heptanol 159.24
    DEF 1733.46
    dimethyl isosorbide 776.01
    tetrachloroethylene 2541.35
    eugenol 424.33
    triacetin 496.82
    span 80 329.86
    1,4-butanediol 196.64
    1,1-dichloroethane 2809.31
    2-methyl-1-pentanol 350.85
    methyl formate 1240.48
    2-methyl-1-butanol 473.72
    n-decane 16.02
    butyronitrile 973.98
    3,7-dimethyl-1-octanol 194.05
    1-chlorooctane 149.03
    1-chlorotetradecane 49.86
    n-nonane 15.58
    undecane 11.96
    tert-butylcyclohexane 48.91
    cyclooctane 36.02
    cyclopentanol 803.42
    tetrahydropyran 1801.07
    tert-amyl methyl ether 431.01
    2,5,8-trioxanonane 675.22
    1-hexene 260.36
    2-isopropoxyethanol 408.0
    2,2,2-trifluoroethanol 308.75
    methyl butyrate 1106.32

    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