2-Acetylbenzothiophene

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  • Identifiers

    CAS number
    22720-75-8

    Molecular formula
    C10H8OS

    SMILES
    CC(=O)C1=CC2=CC=CC=C2S1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 59.69%
    Sweet 49.54%
    Nutty 43.93%
    Burnt 39.97%
    Honey 38.96%
    Powdery 37.24%
    Fruity 37.1%
    Almond 36.98%
    Cherry 35.24%
    Roasted 35.22%

     

    Flavor
    Nutty 50.99%
    Popcorn 39.75%
    Sweet 35.89%
    Chocolate 34.66%
    Coffee 34.42%
    Almond 34.03%
    Corn 32.39%
    Musty 32.03%
    Tobacco 31.62%
    Bitter 31.3%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    6.18 (neutral)

    Molecular weight
    176.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    294°C

    Flash point

    • 121.95 ˚C est.

  • Synonyms

    • 2-Acetylbenzothiophene
    • 22720-75-8
    • ZC5EPE32DF
    • Ethanone, 1-benzo(b)thien-2-yl-
    • 2-ABT cpd
    • RefChem:429605
    • 245-177-7
    • 2-Acetylbenzo[b]thiophene
    • 1-(benzo[b]thiophen-2-yl)ethanone
    • 1-Benzo[b]thiophen-2-yl-ethanone
    • 1-(1-benzothiophen-2-yl)ethanone
    • MFCD00090217
    • 1-(1-benzothiophen-2-yl)ethan-1-one
    • 2-Acetyl benzo[b]thiophene
    • 1-Benzo-[b]thien-2-ylethanone
    • DTXSID3057692
    • Ethanone, 1-benzo[b]thienyl-
    • 1-(benzo[b]thiophen-2-yl)ethan-1-one
    • 1-(benzo[b]thiophen-2-yl]ethan-1-one
    • 1-Benzo-[b]thien-2-ylethanone; Zileuton Related Compound C
    • 1-(benzothiophen-2-yl)ethanone
    • 1-Benzo(b)thien-2-ylethan-1-one
    • EINECS 245-177-7
    • 2-acetylbenzothiophen
    • Zileuton USP RC C
    • UNII-ZC5EPE32DF
    • 2-Acetylbenzothiophene, 97%
    • SCHEMBL407602
    • CHEMBL541695
    • SCHEMBL4600212
    • SCHEMBL5418360
    • DTXCID4031481
    • SGSGCQGCVKWRNM-UHFFFAOYSA-
    • CS-D0712
    • Tox21_113819
    • EBC-04088
    • SBB063050
    • 1-(benzo[b]thiophen-2-yl)-ethanone
    • AKOS000280479
    • FS-2177
    • NCGC00253698-01
    • AC-24592
    • SY001822
    • CAS-22720-75-8
    • DB-012661
    • A1497
    • NS00027246
    • ST50407223
    • EN300-157748
    • 720A758
    • F036613
    • SR-01000944859
    • SR-01000944859-1
    • F1905-7187
    • Z337709350
    • InChI=1/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
    • 22720-75-8

  • Applications

    Chemical name: 2-Acetylbenzothiophene; CAS number: 22720-75-8. 2-Acetylbenzothiophene is primarily used as a fragrance ingredient/odorant and as an organic synthesis intermediate in the chemical industry. In perfumery and cosmetics, it often serves as an odorant note or a building block for more complex fragrance molecules. It may also be used as a scent additive in household products such as cleaners and air fresheners, and as a functional intermediate in coatings/inks formulations. Additionally, it can act as a chemical precursor in polymer/plastics-related syntheses where sulfur-containing aromatic motifs are relevant, with usage governed by local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 79.25
    methanol 85.08
    isopropanol 74.22
    water 0.98
    ethyl acetate 261.91
    n-propanol 75.87
    acetone 420.92
    n-butanol 72.16
    acetonitrile 188.74
    DMF 901.39
    toluene 133.14
    isobutanol 62.68
    1,4-dioxane 320.48
    methyl acetate 356.06
    THF 318.15
    2-butanone 383.41
    n-pentanol 58.52
    sec-butanol 79.26
    n-hexane 6.23
    ethylene glycol 43.4
    NMP 398.05
    cyclohexane 13.21
    DMSO 356.67
    n-butyl acetate 149.53
    n-octanol 69.58
    chloroform 335.91
    n-propyl acetate 160.36
    acetic acid 67.59
    dichloromethane 366.01
    cyclohexanone 354.33
    propylene glycol 44.74
    isopropyl acetate 132.52
    DMAc 604.43
    2-ethoxyethanol 133.36
    isopentanol 62.51
    n-heptane 12.92
    ethyl formate 195.12
    1,2-dichloroethane 245.61
    n-hexanol 81.53
    2-methoxyethanol 201.69
    isobutyl acetate 99.03
    tetrachloromethane 46.43
    n-pentyl acetate 114.58
    transcutol 267.19
    n-heptanol 52.0
    ethylbenzene 96.77
    MIBK 125.78
    2-propoxyethanol 166.51
    tert-butanol 88.07
    MTBE 91.7
    2-butoxyethanol 98.69
    propionic acid 92.67
    o-xylene 101.56
    formic acid 23.83
    diethyl ether 117.78
    m-xylene 91.95
    p-xylene 123.05
    chlorobenzene 151.75
    dimethyl carbonate 167.22
    n-octane 9.61
    formamide 92.52
    cyclopentanone 432.27
    2-pentanone 256.75
    anisole 206.68
    cyclopentyl methyl ether 131.5
    gamma-butyrolactone 381.95
    1-methoxy-2-propanol 157.83
    pyridine 271.15
    3-pentanone 233.23
    furfural 338.04
    n-dodecane 11.64
    diethylene glycol 140.87
    diisopropyl ether 34.4
    tert-amyl alcohol 85.48
    acetylacetone 302.64
    n-hexadecane 13.29
    acetophenone 213.95
    methyl propionate 257.92
    isopentyl acetate 121.89
    trichloroethylene 442.71
    n-nonanol 64.68
    cyclohexanol 83.5
    benzyl alcohol 133.06
    2-ethylhexanol 64.41
    isooctanol 47.6
    dipropyl ether 79.56
    1,2-dichlorobenzene 140.75
    ethyl lactate 80.02
    propylene carbonate 207.51
    n-methylformamide 255.05
    2-pentanol 55.26
    n-pentane 6.19
    1-propoxy-2-propanol 116.75
    1-methoxy-2-propyl acetate 158.65
    2-(2-methoxypropoxy) propanol 128.97
    mesitylene 50.35
    ε-caprolactone 259.26
    p-cymene 57.89
    epichlorohydrin 352.3
    1,1,1-trichloroethane 196.51
    2-aminoethanol 58.96
    morpholine-4-carbaldehyde 445.34
    sulfolane 325.08
    2,2,4-trimethylpentane 5.41
    2-methyltetrahydrofuran 192.09
    n-hexyl acetate 149.18
    isooctane 4.36
    2-(2-butoxyethoxy)ethanol 144.08
    sec-butyl acetate 108.98
    tert-butyl acetate 118.93
    decalin 14.24
    glycerin 68.11
    diglyme 273.71
    acrylic acid 83.32
    isopropyl myristate 70.79
    n-butyric acid 105.28
    acetyl acetate 140.62
    di(2-ethylhexyl) phthalate 64.79
    ethyl propionate 168.21
    nitromethane 323.79
    1,2-diethoxyethane 169.55
    benzonitrile 191.1
    trioctyl phosphate 48.35
    1-bromopropane 116.81
    gamma-valerolactone 434.06
    n-decanol 53.76
    triethyl phosphate 67.59
    4-methyl-2-pentanol 37.5
    propionitrile 161.4
    vinylene carbonate 237.71
    1,1,2-trichlorotrifluoroethane 168.99
    DMS 176.69
    cumene 60.87
    2-octanol 52.94
    2-hexanone 173.81
    octyl acetate 89.13
    limonene 68.75
    1,2-dimethoxyethane 351.73
    ethyl orthosilicate 58.87
    tributyl phosphate 58.74
    diacetone alcohol 138.7
    N,N-dimethylaniline 137.01
    acrylonitrile 235.72
    aniline 117.93
    1,3-propanediol 77.92
    bromobenzene 156.65
    dibromomethane 211.32
    1,1,2,2-tetrachloroethane 268.73
    2-methyl-cyclohexyl acetate 104.44
    tetrabutyl urea 99.48
    diisobutyl methanol 42.92
    2-phenylethanol 126.69
    styrene 119.08
    dioctyl adipate 92.98
    dimethyl sulfate 207.98
    ethyl butyrate 131.9
    methyl lactate 107.88
    butyl lactate 84.34
    diethyl carbonate 98.47
    propanediol butyl ether 89.96
    triethyl orthoformate 76.9
    p-tert-butyltoluene 51.44
    methyl 4-tert-butylbenzoate 122.1
    morpholine 258.39
    tert-butylamine 48.66
    n-dodecanol 46.27
    dimethoxymethane 355.38
    ethylene carbonate 189.39
    cyrene 140.18
    2-ethoxyethyl acetate 165.97
    2-ethylhexyl acetate 100.27
    1,2,4-trichlorobenzene 155.48
    4-methylpyridine 292.45
    dibutyl ether 92.53
    2,6-dimethyl-4-heptanol 42.92
    DEF 300.92
    dimethyl isosorbide 210.64
    tetrachloroethylene 169.34
    eugenol 137.24
    triacetin 151.74
    span 80 94.73
    1,4-butanediol 47.95
    1,1-dichloroethane 214.8
    2-methyl-1-pentanol 59.74
    methyl formate 259.9
    2-methyl-1-butanol 64.56
    n-decane 16.05
    butyronitrile 136.28
    3,7-dimethyl-1-octanol 63.73
    1-chlorooctane 56.06
    1-chlorotetradecane 30.05
    n-nonane 14.58
    undecane 13.55
    tert-butylcyclohexane 11.72
    cyclooctane 6.09
    cyclopentanol 89.64
    tetrahydropyran 188.18
    tert-amyl methyl ether 84.75
    2,5,8-trioxanonane 206.42
    1-hexene 35.09
    2-isopropoxyethanol 105.38
    2,2,2-trifluoroethanol 54.51
    methyl butyrate 215.7

    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