1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one

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  • Identifiers

    CAS number
    62458-64-4

    Molecular formula
    C13H16O3

    SMILES
    CC(C)CC(=O)C1=C(C=CC(=C1)C(=O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 69.97%
    Herbal 47.11%
    Vanilla 39.99%
    Balsamic 38.01%
    Phenolic 34.75%
    Woody 34.62%
    Spicy 32.46%
    Fruity 32.42%
    Creamy 31.13%
    Mint 30.1%

     

    Flavor
    Bitter 37.09%
    Sweet 35.98%
    Fruity 30.02%
    Herbal 28.8%
    Powdery 22.57%
    Odorless 22.56%
    Woody 21.78%
    Phenolic 21.72%
    Mild 21.19%
    Orange flower 19.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    9.47 (weak base)

    Molecular weight
    220.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    327°C

    Melting point expt.

    • 94.5 - 96 °C

    Flash point

    • 152.69 ˚C est.

  • Synonyms

    • 1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one
    • 1-(5-acetyl-2-hydroxyphenyl)-3-methyl-1-butanone
    • 62458-64-4
    • SCHEMBL31317632
    • DTXSID30536185
    • CHEBI:168687
    • SXPHHWILAWXFLE-UHFFFAOYSA-N
    • 4-Hydroxy-3-isovalerylacetophenone
    • 4'-Hydroxy-3'-isovalerylacetophenone
    • 62458-64-4

  • Applications

    Chemical name: 1-(5-Acetyl-2-hydroxyphenyl)-3-methylbutan-1-one, CAS 62458-64-4, has practical applications primarily in fragrance and related sectors: used as a fragrance ingredient in perfumes, cosmetics, and personal care products; serves as an intermediate in the synthesis of other aroma compounds; may function as a fragrance fixative to extend scent longevity in formulations; evaluated for use in cleaning products and household formulations to contribute specific odor profiles; may be considered for industrial-scale fragrance manufacture as an intermediate in scent compound production.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 491.87
    methanol 635.44
    isopropanol 421.7
    water 0.8
    ethyl acetate 338.25
    n-propanol 348.81
    acetone 733.6
    n-butanol 304.17
    acetonitrile 310.08
    DMF 1905.25
    toluene 48.85
    isobutanol 251.67
    1,4-dioxane 567.59
    methyl acetate 362.46
    THF 1286.3
    2-butanone 391.98
    n-pentanol 183.96
    sec-butanol 250.97
    n-hexane 3.38
    ethylene glycol 142.21
    NMP 1104.22
    cyclohexane 3.98
    DMSO 1164.51
    n-butyl acetate 208.58
    n-octanol 82.97
    chloroform 335.27
    n-propyl acetate 176.19
    acetic acid 487.24
    dichloromethane 325.71
    cyclohexanone 569.99
    propylene glycol 324.71
    isopropyl acetate 199.19
    DMAc 914.7
    2-ethoxyethanol 267.71
    isopentanol 269.67
    n-heptane 2.2
    ethyl formate 220.25
    1,2-dichloroethane 258.91
    n-hexanol 189.79
    2-methoxyethanol 766.44
    isobutyl acetate 125.59
    tetrachloromethane 22.52
    n-pentyl acetate 109.93
    transcutol 837.54
    n-heptanol 79.61
    ethylbenzene 35.68
    MIBK 209.62
    2-propoxyethanol 394.96
    tert-butanol 520.36
    MTBE 195.12
    2-butoxyethanol 170.77
    propionic acid 338.21
    o-xylene 40.11
    formic acid 195.59
    diethyl ether 134.13
    m-xylene 54.41
    p-xylene 52.76
    chlorobenzene 117.12
    dimethyl carbonate 188.53
    n-octane 1.69
    formamide 366.74
    cyclopentanone 986.71
    2-pentanone 344.07
    anisole 150.05
    cyclopentyl methyl ether 324.13
    gamma-butyrolactone 1098.43
    1-methoxy-2-propanol 656.09
    pyridine 274.14
    3-pentanone 180.32
    furfural 596.01
    n-dodecane 2.37
    diethylene glycol 367.9
    diisopropyl ether 38.13
    tert-amyl alcohol 303.41
    acetylacetone 450.79
    n-hexadecane 2.81
    acetophenone 167.91
    methyl propionate 334.46
    isopentyl acetate 189.5
    trichloroethylene 580.23
    n-nonanol 71.81
    cyclohexanol 232.5
    benzyl alcohol 163.33
    2-ethylhexanol 87.04
    isooctanol 65.43
    dipropyl ether 63.28
    1,2-dichlorobenzene 108.39
    ethyl lactate 118.7
    propylene carbonate 497.88
    n-methylformamide 607.32
    2-pentanol 191.74
    n-pentane 2.19
    1-propoxy-2-propanol 248.42
    1-methoxy-2-propyl acetate 239.29
    2-(2-methoxypropoxy) propanol 192.29
    mesitylene 32.72
    ε-caprolactone 480.92
    p-cymene 30.15
    epichlorohydrin 941.97
    1,1,1-trichloroethane 179.4
    2-aminoethanol 278.75
    morpholine-4-carbaldehyde 834.54
    sulfolane 1109.4
    2,2,4-trimethylpentane 4.27
    2-methyltetrahydrofuran 582.12
    n-hexyl acetate 183.05
    isooctane 3.92
    2-(2-butoxyethoxy)ethanol 268.79
    sec-butyl acetate 112.33
    tert-butyl acetate 228.33
    decalin 6.23
    glycerin 389.06
    diglyme 437.28
    acrylic acid 295.76
    isopropyl myristate 58.4
    n-butyric acid 414.82
    acetyl acetate 197.66
    di(2-ethylhexyl) phthalate 77.22
    ethyl propionate 148.95
    nitromethane 887.14
    1,2-diethoxyethane 172.31
    benzonitrile 177.89
    trioctyl phosphate 58.78
    1-bromopropane 80.07
    gamma-valerolactone 1039.31
    n-decanol 53.17
    triethyl phosphate 67.76
    4-methyl-2-pentanol 107.63
    propionitrile 193.07
    vinylene carbonate 390.33
    1,1,2-trichlorotrifluoroethane 462.98
    DMS 181.15
    cumene 30.91
    2-octanol 55.93
    2-hexanone 184.66
    octyl acetate 83.17
    limonene 43.13
    1,2-dimethoxyethane 440.17
    ethyl orthosilicate 62.22
    tributyl phosphate 74.22
    diacetone alcohol 381.07
    N,N-dimethylaniline 101.21
    acrylonitrile 280.45
    aniline 155.44
    1,3-propanediol 423.11
    bromobenzene 92.25
    dibromomethane 158.64
    1,1,2,2-tetrachloroethane 428.52
    2-methyl-cyclohexyl acetate 121.32
    tetrabutyl urea 91.46
    diisobutyl methanol 51.79
    2-phenylethanol 157.83
    styrene 42.35
    dioctyl adipate 101.43
    dimethyl sulfate 325.35
    ethyl butyrate 119.81
    methyl lactate 230.09
    butyl lactate 123.31
    diethyl carbonate 88.85
    propanediol butyl ether 228.38
    triethyl orthoformate 84.79
    p-tert-butyltoluene 31.6
    methyl 4-tert-butylbenzoate 154.65
    morpholine 794.44
    tert-butylamine 178.66
    n-dodecanol 38.33
    dimethoxymethane 636.16
    ethylene carbonate 320.78
    cyrene 229.6
    2-ethoxyethyl acetate 174.54
    2-ethylhexyl acetate 126.69
    1,2,4-trichlorobenzene 158.77
    4-methylpyridine 351.46
    dibutyl ether 65.48
    2,6-dimethyl-4-heptanol 51.79
    DEF 416.67
    dimethyl isosorbide 334.09
    tetrachloroethylene 196.24
    eugenol 157.69
    triacetin 184.36
    span 80 164.52
    1,4-butanediol 130.62
    1,1-dichloroethane 229.79
    2-methyl-1-pentanol 162.15
    methyl formate 482.1
    2-methyl-1-butanol 218.1
    n-decane 3.74
    butyronitrile 215.91
    3,7-dimethyl-1-octanol 79.85
    1-chlorooctane 30.93
    1-chlorotetradecane 11.81
    n-nonane 3.16
    undecane 2.95
    tert-butylcyclohexane 7.26
    cyclooctane 1.43
    cyclopentanol 363.61
    tetrahydropyran 382.06
    tert-amyl methyl ether 125.42
    2,5,8-trioxanonane 296.59
    1-hexene 28.94
    2-isopropoxyethanol 190.06
    2,2,2-trifluoroethanol 175.02
    methyl butyrate 211.72

    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