3-Acetylbenzothiophene

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  • Identifiers

    CAS number
    1128-05-8

    Molecular formula
    C10H8OS

    SMILES
    CC(=O)C1=CSC2=CC=CC=C21

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 65.52%
    Sweet 54.42%
    Nutty 43.43%
    Powdery 41.58%
    Burnt 41.51%
    Honey 39.35%
    Hawthorn 37.66%
    Roasted 37.26%
    Coumarinic 37.15%
    Phenolic 37.04%

     

    Flavor
    Sweet 47.98%
    Nutty 47.22%
    Bitter 41.91%
    Hawthorn 35.31%
    Tobacco 33.75%
    Almond 32.46%
    Popcorn 32.0%
    Chocolate 31.93%
    Musty 29.67%
    Coumarin 29.03%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.1 (neutral)

    Molecular weight
    176.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    300°C

    Flash point

    • 124.31 ˚C est.

  • Synonyms

    • 3-Acetylbenzothiophene
    • 1-(1-Benzothiophen-3-Yl)Ethan-1-One
    • DTXSID2074457
    • RefChem:496597
    • DTXCID3033303
    • 846-931-3
    • 3-Acetylthianaphthene
    • 1128-05-8
    • 26168-40-1
    • 3-Acetylbenzo[b]thiophene
    • 3-Acetylthionaphthene
    • 1-(benzo[b]thiophen-3-yl)ethanone
    • 3-Acetyl benz[b]thiophene
    • KETONE, METHYL 3-THIANAPHTHENYL
    • 3-Acetylbenzo(b)thiophene
    • MFCD00051638
    • 1-(1-benzothiophen-3-yl)ethanone
    • Ethanone, 1-benzo(b)thien-3-yl-
    • Ethanone, 1-benzo[b]thien-3-yl-
    • NSC 3226
    • 1-(Benzo[b]thiophen-3-yl)ethan-1-one
    • AI3-18374
    • 1-Benzo[b]thiophen-3-yl-ethanone
    • Ketone, benzo[b]thien-3-yl methyl
    • Ketone, benzo(b)thien-3-yl methyl
    • NSC-3226
    • 3-Acetyl benzothiophene
    • BRN 0122587
    • 1-(benzothiophen-3-yl)ethanone
    • 3-(2-Oxiranyl)benzo[b]thiophene
    • 3-acetyl thianaphthene
    • 3-acetylbenzo[b]thiophen
    • YQ9UT5BNM9
    • 5-17-10-00173 (Beilstein Handbook Reference)
    • WLN: T56 DSJ BV1
    • CHEMBL564835
    • SCHEMBL1095746
    • SCHEMBL3483274
    • SCHEMBL3483341
    • SCHEMBL29793881
    • 1-(1-Benzothien-3-yl)ethanone
    • 1-(1-benzothiene-3-yl)ethanone
    • NSC3226
    • 1-(1-Benzothien-3-yl)ethanone #
    • SBB066387
    • Ethanone, 1-benzo[b]thiophen-3-yl-
    • AKOS005202893
    • BS-23037
    • SY061561
    • DB-046853
    • CS-0132288
    • NS00010764
    • ST50307777
    • EN300-111010
    • F81484
    • 168A401
    • Z370714364
    • 1128-05-8

  • Applications

    3-Acetylbenzothiophene (CAS 1128-05-8) is primarily used as an organic synthesis intermediate and building block in chemical manufacturing. It is commonly evaluated for the preparation of pharmaceutical and agrochemical lead compounds, providing a benzothiophene framework. It also serves as a precursor in the synthesis of dyes and pigments and as a starting material for organic electronics and optoelectronic materials, including small-molecule semiconductors and related OLED chemistries. Additionally, it may function as a fragrance or flavor building block under specialty formulations, and can be leveraged in coatings, inks, or polymer chemistries as a reactive aryl unit. Overall, usage depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 71.53
    methanol 92.75
    isopropanol 53.12
    water 1.92
    ethyl acetate 175.8
    n-propanol 61.03
    acetone 280.24
    n-butanol 62.2
    acetonitrile 131.47
    DMF 649.44
    toluene 134.53
    isobutanol 48.74
    1,4-dioxane 299.17
    methyl acetate 213.3
    THF 296.93
    2-butanone 207.57
    n-pentanol 57.09
    sec-butanol 52.79
    n-hexane 12.3
    ethylene glycol 52.06
    NMP 350.36
    cyclohexane 22.5
    DMSO 321.05
    n-butyl acetate 124.29
    n-octanol 71.25
    chloroform 369.32
    n-propyl acetate 141.16
    acetic acid 65.7
    dichloromethane 430.7
    cyclohexanone 299.32
    propylene glycol 33.76
    isopropyl acetate 101.68
    DMAc 385.49
    2-ethoxyethanol 132.8
    isopentanol 52.59
    n-heptane 19.52
    ethyl formate 154.54
    1,2-dichloroethane 282.63
    n-hexanol 79.02
    2-methoxyethanol 199.83
    isobutyl acetate 90.81
    tetrachloromethane 65.87
    n-pentyl acetate 107.89
    transcutol 248.31
    n-heptanol 55.86
    ethylbenzene 90.1
    MIBK 105.44
    2-propoxyethanol 173.36
    tert-butanol 63.71
    MTBE 68.38
    2-butoxyethanol 100.35
    propionic acid 77.32
    o-xylene 94.11
    formic acid 28.7
    diethyl ether 106.48
    m-xylene 101.3
    p-xylene 108.61
    chlorobenzene 157.28
    dimethyl carbonate 146.5
    n-octane 14.1
    formamide 84.39
    cyclopentanone 344.47
    2-pentanone 173.86
    anisole 172.34
    cyclopentyl methyl ether 149.92
    gamma-butyrolactone 332.49
    1-methoxy-2-propanol 142.38
    pyridine 235.58
    3-pentanone 164.13
    furfural 310.12
    n-dodecane 14.79
    diethylene glycol 164.18
    diisopropyl ether 36.72
    tert-amyl alcohol 57.33
    acetylacetone 244.06
    n-hexadecane 16.96
    acetophenone 174.41
    methyl propionate 185.43
    isopentyl acetate 107.11
    trichloroethylene 426.77
    n-nonanol 65.77
    cyclohexanol 75.04
    benzyl alcohol 125.24
    2-ethylhexanol 63.51
    isooctanol 50.22
    dipropyl ether 86.42
    1,2-dichlorobenzene 158.57
    ethyl lactate 81.8
    propylene carbonate 183.45
    n-methylformamide 216.84
    2-pentanol 44.38
    n-pentane 11.08
    1-propoxy-2-propanol 112.09
    1-methoxy-2-propyl acetate 145.53
    2-(2-methoxypropoxy) propanol 113.82
    mesitylene 62.39
    ε-caprolactone 217.82
    p-cymene 57.91
    epichlorohydrin 343.87
    1,1,1-trichloroethane 191.0
    2-aminoethanol 55.91
    morpholine-4-carbaldehyde 406.41
    sulfolane 302.71
    2,2,4-trimethylpentane 7.15
    2-methyltetrahydrofuran 178.89
    n-hexyl acetate 136.51
    isooctane 6.42
    2-(2-butoxyethoxy)ethanol 135.76
    sec-butyl acetate 87.2
    tert-butyl acetate 101.35
    decalin 19.48
    glycerin 63.91
    diglyme 271.28
    acrylic acid 75.71
    isopropyl myristate 68.4
    n-butyric acid 90.81
    acetyl acetate 118.72
    di(2-ethylhexyl) phthalate 63.55
    ethyl propionate 143.88
    nitromethane 236.69
    1,2-diethoxyethane 145.94
    benzonitrile 169.88
    trioctyl phosphate 48.95
    1-bromopropane 123.62
    gamma-valerolactone 381.92
    n-decanol 55.77
    triethyl phosphate 63.41
    4-methyl-2-pentanol 34.53
    propionitrile 118.38
    vinylene carbonate 211.33
    1,1,2-trichlorotrifluoroethane 156.68
    DMS 158.43
    cumene 62.23
    2-octanol 52.02
    2-hexanone 135.92
    octyl acetate 82.99
    limonene 71.62
    1,2-dimethoxyethane 301.27
    ethyl orthosilicate 57.92
    tributyl phosphate 56.42
    diacetone alcohol 114.08
    N,N-dimethylaniline 127.11
    acrylonitrile 170.32
    aniline 108.23
    1,3-propanediol 73.71
    bromobenzene 166.93
    dibromomethane 264.38
    1,1,2,2-tetrachloroethane 276.37
    2-methyl-cyclohexyl acetate 91.64
    tetrabutyl urea 94.8
    diisobutyl methanol 43.98
    2-phenylethanol 124.85
    styrene 107.27
    dioctyl adipate 85.03
    dimethyl sulfate 193.43
    ethyl butyrate 113.36
    methyl lactate 101.28
    butyl lactate 83.5
    diethyl carbonate 86.06
    propanediol butyl ether 87.04
    triethyl orthoformate 74.38
    p-tert-butyltoluene 52.1
    methyl 4-tert-butylbenzoate 116.58
    morpholine 224.96
    tert-butylamine 40.22
    n-dodecanol 47.75
    dimethoxymethane 322.91
    ethylene carbonate 178.23
    cyrene 135.34
    2-ethoxyethyl acetate 143.54
    2-ethylhexyl acetate 90.21
    1,2,4-trichlorobenzene 152.04
    4-methylpyridine 235.18
    dibutyl ether 88.94
    2,6-dimethyl-4-heptanol 43.98
    DEF 232.14
    dimethyl isosorbide 194.53
    tetrachloroethylene 201.58
    eugenol 142.94
    triacetin 132.13
    span 80 92.43
    1,4-butanediol 50.86
    1,1-dichloroethane 206.4
    2-methyl-1-pentanol 56.88
    methyl formate 228.3
    2-methyl-1-butanol 51.35
    n-decane 20.59
    butyronitrile 115.49
    3,7-dimethyl-1-octanol 62.71
    1-chlorooctane 67.74
    1-chlorotetradecane 35.57
    n-nonane 19.85
    undecane 17.24
    tert-butylcyclohexane 16.02
    cyclooctane 11.06
    cyclopentanol 79.71
    tetrahydropyran 173.71
    tert-amyl methyl ether 65.85
    2,5,8-trioxanonane 191.67
    1-hexene 43.58
    2-isopropoxyethanol 106.34
    2,2,2-trifluoroethanol 57.81
    methyl butyrate 180.32

    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