5-Methyl-3H-2-benzofuran-1-one

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  • Identifiers

    CAS number
    54120-64-8

    Molecular formula
    C9H8O2

    SMILES
    CC1=CC2=C(C=C1)C(=O)OC2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 72.48%
    Coumarinic 64.21%
    Floral 50.29%
    Hay 49.46%
    Coconut 48.67%
    Phenolic 46.81%
    Powdery 46.31%
    Tobacco 36.76%
    Aromatic 35.05%
    Vanilla 34.71%

     

    Flavor
    Bitter 64.67%
    Tonka 37.44%
    Herbal 34.14%
    Sweet 33.34%
    Tobacco 29.47%
    Coumarin 27.89%
    Coconut 27.3%
    Balsam 24.22%
    Minty 23.61%
    Powdery 23.59%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.93 (neutral)

    Molecular weight
    148.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    308°C

    Flash point

    • 135.7 ˚C est.

  • Synonyms

    • 54120-64-8
    • 5-methyl-3H-2-benzofuran-1-one
    • DTXSID60202467
    • RefChem:1073120
    • DTXCID60124958
    • 5-Methylisobenzofuran-1(3H)-one
    • 5-METHYL-3H-ISOBENZOFURAN-1-ONE
    • 5-Methyl-1,3-dihydroisobenzofuran-1-one
    • 5-Methylphthalide
    • MFCD11505963
    • 5-methyl-1,3-dihydro-2-benzofuran-1-one
    • 1(3H)-Isobenzofuranone, 5-methyl-
    • 5-Methyl-2-benzofuran-1(3H)-one
    • SCHEMBL6995518
    • ECA12064
    • AKOS006325457
    • 5-Methyl-2-benzofuran-1(3H)-one #
    • SB37583
    • AS-63994
    • SY046065
    • DB-071795
    • CS-0187163
    • F456500
    • InChI=1/C9H8O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2-4H,5H2,1H
    • 54120-64-8

  • Applications

    5-Methyl-3H-2-benzofuran-1-one (CAS 54120-64-8) may serve as a fragrance ingredient or odor-active intermediate in perfumery and cosmetics, contributing to aroma profiles. It may be used as a building block or intermediate in organic synthesis for pharmaceutical and agrochemical research. It may be explored as a flavor/aroma compound in the food and beverage sector. It may function as an intermediate for the synthesis of specialty chemicals in industrial manufacturing. It may be considered for use in household products (fragrance components) and coatings/inks as a scent additive, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 270.67
    methanol 320.21
    isopropanol 171.55
    water 1.26
    ethyl acetate 1011.69
    n-propanol 209.68
    acetone 839.4
    n-butanol 184.26
    acetonitrile 917.73
    DMF 1213.82
    toluene 218.85
    isobutanol 141.74
    1,4-dioxane 1166.61
    methyl acetate 938.9
    THF 1174.7
    2-butanone 684.19
    n-pentanol 120.82
    sec-butanol 154.47
    n-hexane 5.26
    ethylene glycol 91.26
    NMP 791.58
    cyclohexane 10.66
    DMSO 547.75
    n-butyl acetate 238.22
    n-octanol 81.34
    chloroform 843.91
    n-propyl acetate 313.92
    acetic acid 364.7
    dichloromethane 1219.92
    cyclohexanone 553.61
    propylene glycol 83.59
    isopropyl acetate 411.4
    DMAc 664.54
    2-ethoxyethanol 352.07
    isopentanol 175.96
    n-heptane 9.46
    ethyl formate 440.31
    1,2-dichloroethane 813.39
    n-hexanol 141.72
    2-methoxyethanol 714.74
    isobutyl acetate 167.82
    tetrachloromethane 83.09
    n-pentyl acetate 154.9
    transcutol 1583.57
    n-heptanol 73.54
    ethylbenzene 89.39
    MIBK 290.8
    2-propoxyethanol 393.68
    tert-butanol 230.0
    MTBE 265.26
    2-butoxyethanol 209.68
    propionic acid 276.79
    o-xylene 110.1
    formic acid 216.06
    diethyl ether 461.63
    m-xylene 139.45
    p-xylene 110.22
    chlorobenzene 335.83
    dimethyl carbonate 428.34
    n-octane 5.59
    formamide 583.03
    cyclopentanone 880.53
    2-pentanone 559.04
    anisole 357.11
    cyclopentyl methyl ether 404.61
    gamma-butyrolactone 1143.08
    1-methoxy-2-propanol 474.46
    pyridine 736.81
    3-pentanone 398.47
    furfural 778.94
    n-dodecane 7.06
    diethylene glycol 372.21
    diisopropyl ether 111.97
    tert-amyl alcohol 175.4
    acetylacetone 717.99
    n-hexadecane 8.31
    acetophenone 298.92
    methyl propionate 762.36
    isopentyl acetate 209.97
    trichloroethylene 1458.22
    n-nonanol 73.79
    cyclohexanol 135.67
    benzyl alcohol 214.07
    2-ethylhexanol 82.84
    isooctanol 67.0
    dipropyl ether 117.88
    1,2-dichlorobenzene 297.97
    ethyl lactate 146.31
    propylene carbonate 525.48
    n-methylformamide 765.07
    2-pentanol 127.73
    n-pentane 7.08
    1-propoxy-2-propanol 208.7
    1-methoxy-2-propyl acetate 346.63
    2-(2-methoxypropoxy) propanol 261.61
    mesitylene 75.04
    ε-caprolactone 539.7
    p-cymene 56.18
    epichlorohydrin 1577.69
    1,1,1-trichloroethane 498.59
    2-aminoethanol 150.6
    morpholine-4-carbaldehyde 946.87
    sulfolane 667.19
    2,2,4-trimethylpentane 7.34
    2-methyltetrahydrofuran 731.68
    n-hexyl acetate 244.22
    isooctane 8.41
    2-(2-butoxyethoxy)ethanol 397.96
    sec-butyl acetate 215.04
    tert-butyl acetate 388.21
    decalin 12.33
    glycerin 151.06
    diglyme 743.37
    acrylic acid 274.28
    isopropyl myristate 95.68
    n-butyric acid 359.49
    acetyl acetate 506.42
    di(2-ethylhexyl) phthalate 96.19
    ethyl propionate 314.02
    nitromethane 1324.87
    1,2-diethoxyethane 394.74
    benzonitrile 323.71
    trioctyl phosphate 67.13
    1-bromopropane 255.35
    gamma-valerolactone 986.0
    n-decanol 58.63
    triethyl phosphate 94.0
    4-methyl-2-pentanol 93.61
    propionitrile 467.9
    vinylene carbonate 497.98
    1,1,2-trichlorotrifluoroethane 501.33
    DMS 326.43
    cumene 59.62
    2-octanol 55.02
    2-hexanone 234.94
    octyl acetate 122.77
    limonene 68.54
    1,2-dimethoxyethane 572.28
    ethyl orthosilicate 87.01
    tributyl phosphate 88.8
    diacetone alcohol 374.89
    N,N-dimethylaniline 162.19
    acrylonitrile 704.08
    aniline 277.69
    1,3-propanediol 258.18
    bromobenzene 350.43
    dibromomethane 551.47
    1,1,2,2-tetrachloroethane 784.19
    2-methyl-cyclohexyl acetate 138.98
    tetrabutyl urea 104.77
    diisobutyl methanol 57.73
    2-phenylethanol 204.54
    styrene 122.92
    dioctyl adipate 141.83
    dimethyl sulfate 448.35
    ethyl butyrate 188.55
    methyl lactate 243.68
    butyl lactate 117.76
    diethyl carbonate 148.64
    propanediol butyl ether 184.63
    triethyl orthoformate 121.33
    p-tert-butyltoluene 56.1
    methyl 4-tert-butylbenzoate 198.95
    morpholine 1063.23
    tert-butylamine 106.28
    n-dodecanol 46.77
    dimethoxymethane 904.95
    ethylene carbonate 419.72
    cyrene 240.05
    2-ethoxyethyl acetate 342.83
    2-ethylhexyl acetate 161.93
    1,2,4-trichlorobenzene 324.18
    4-methylpyridine 601.06
    dibutyl ether 115.59
    2,6-dimethyl-4-heptanol 57.73
    DEF 589.01
    dimethyl isosorbide 398.79
    tetrachloroethylene 444.62
    eugenol 209.84
    triacetin 264.81
    span 80 170.5
    1,4-butanediol 91.79
    1,1-dichloroethane 655.14
    2-methyl-1-pentanol 121.05
    methyl formate 659.66
    2-methyl-1-butanol 144.2
    n-decane 10.24
    butyronitrile 373.31
    3,7-dimethyl-1-octanol 93.53
    1-chlorooctane 56.18
    1-chlorotetradecane 26.23
    n-nonane 8.72
    undecane 8.41
    tert-butylcyclohexane 11.22
    cyclooctane 5.45
    cyclopentanol 187.33
    tetrahydropyran 635.65
    tert-amyl methyl ether 187.82
    2,5,8-trioxanonane 485.84
    1-hexene 35.97
    2-isopropoxyethanol 250.37
    2,2,2-trifluoroethanol 203.12
    methyl butyrate 346.85

    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