1-Methyl-2-oxopropyl phenylacetate

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  • Identifiers

    CAS number
    84642-55-7

    Molecular formula
    C12H14O3

    SMILES
    CC(C(=O)C)OC(=O)CC1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 71.45%
    Sweet 70.67%
    Honey 56.68%
    Floral 53.4%
    Caramellic 52.48%
    Creamy 38.28%
    Balsamic 38.23%
    Berry 37.83%
    Powdery 36.09%
    Vanilla 33.19%

     

    Flavor
    Sweet 81.73%
    Fruity 72.0%
    Floral 56.27%
    Creamy 38.88%
    Berry 33.09%
    Honey 31.07%
    Tropical 30.64%
    Grape 29.55%
    Powdery 28.78%
    Rose 26.42%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.48 (neutral)

    Molecular weight
    206.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    287°C

    Flash point

    • 132.17 ˚C est.

  • Synonyms

    • 1-Methyl-2-oxopropyl phenylacetate
    • 84642-55-7
    • EINECS 283-431-9
    • 3-Oxobutan-2-yl phenylacetate
    • GIIKAFRAYAIAAR-UHFFFAOYSA-N
    • DTXSID201004924
    • NS00060241
    • 84642-55-7

  • Applications

    1-Methyl-2-oxopropyl phenylacetate (CAS 84642-55-7) is primarily encountered as an aroma-chemical intermediate in fragrance development. In perfumery, it is used as a fragrance ingredient or note precursor; in cosmetics and personal care formulations it may serve as a scent component; in household products it can contribute to the odor profile of cleaners and detergents. It also functions as a synthetic intermediate for accessing other fragrance compounds and may be evaluated for use in coatings, inks and adhesives to impart fragrance. In industrial manufacturing and certain polymer formulations, it may be considered for scent-release applications under appropriate regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 248.8
    methanol 410.09
    isopropanol 178.39
    water 4.21
    ethyl acetate 160.18
    n-propanol 150.61
    acetone 264.38
    n-butanol 126.4
    acetonitrile 218.17
    DMF 629.81
    toluene 46.57
    isobutanol 98.77
    1,4-dioxane 477.73
    methyl acetate 211.14
    THF 286.02
    2-butanone 170.87
    n-pentanol 108.02
    sec-butanol 130.79
    n-hexane 3.82
    ethylene glycol 99.03
    NMP 253.79
    cyclohexane 3.98
    DMSO 528.08
    n-butyl acetate 90.85
    n-octanol 34.64
    chloroform 433.67
    n-propyl acetate 89.09
    acetic acid 300.1
    dichloromethane 356.55
    cyclohexanone 173.42
    propylene glycol 111.86
    isopropyl acetate 87.69
    DMAc 720.11
    2-ethoxyethanol 309.15
    isopentanol 121.43
    n-heptane 1.89
    ethyl formate 114.97
    1,2-dichloroethane 233.2
    n-hexanol 74.85
    2-methoxyethanol 426.71
    isobutyl acetate 61.85
    tetrachloromethane 22.61
    n-pentyl acetate 38.13
    transcutol 723.53
    n-heptanol 30.66
    ethylbenzene 45.56
    MIBK 81.16
    2-propoxyethanol 196.14
    tert-butanol 258.99
    MTBE 130.38
    2-butoxyethanol 90.65
    propionic acid 147.29
    o-xylene 43.87
    formic acid 187.02
    diethyl ether 116.55
    m-xylene 35.81
    p-xylene 59.92
    chlorobenzene 89.97
    dimethyl carbonate 89.89
    n-octane 1.56
    formamide 319.24
    cyclopentanone 183.93
    2-pentanone 102.32
    anisole 160.46
    cyclopentyl methyl ether 86.47
    gamma-butyrolactone 246.88
    1-methoxy-2-propanol 251.56
    pyridine 204.1
    3-pentanone 87.59
    furfural 277.52
    n-dodecane 2.34
    diethylene glycol 236.4
    diisopropyl ether 24.53
    tert-amyl alcohol 178.06
    acetylacetone 187.77
    n-hexadecane 2.66
    acetophenone 132.06
    methyl propionate 126.09
    isopentyl acetate 87.37
    trichloroethylene 423.26
    n-nonanol 33.84
    cyclohexanol 84.72
    benzyl alcohol 126.6
    2-ethylhexanol 44.98
    isooctanol 27.1
    dipropyl ether 39.52
    1,2-dichlorobenzene 100.45
    ethyl lactate 64.26
    propylene carbonate 138.34
    n-methylformamide 234.38
    2-pentanol 71.08
    n-pentane 1.79
    1-propoxy-2-propanol 107.97
    1-methoxy-2-propyl acetate 116.73
    2-(2-methoxypropoxy) propanol 141.12
    mesitylene 21.5
    ε-caprolactone 156.36
    p-cymene 22.69
    epichlorohydrin 328.36
    1,1,1-trichloroethane 139.72
    2-aminoethanol 165.06
    morpholine-4-carbaldehyde 409.9
    sulfolane 271.78
    2,2,4-trimethylpentane 3.85
    2-methyltetrahydrofuran 165.27
    n-hexyl acetate 69.29
    isooctane 2.56
    2-(2-butoxyethoxy)ethanol 181.8
    sec-butyl acetate 66.08
    tert-butyl acetate 104.07
    decalin 7.49
    glycerin 184.35
    diglyme 343.07
    acrylic acid 140.49
    isopropyl myristate 31.65
    n-butyric acid 150.64
    acetyl acetate 120.74
    di(2-ethylhexyl) phthalate 42.19
    ethyl propionate 85.5
    nitromethane 510.95
    1,2-diethoxyethane 147.96
    benzonitrile 115.56
    trioctyl phosphate 24.18
    1-bromopropane 82.74
    gamma-valerolactone 325.54
    n-decanol 26.41
    triethyl phosphate 47.17
    4-methyl-2-pentanol 47.28
    propionitrile 116.76
    vinylene carbonate 148.55
    1,1,2-trichlorotrifluoroethane 261.58
    DMS 103.35
    cumene 32.62
    2-octanol 21.07
    2-hexanone 91.51
    octyl acetate 38.74
    limonene 28.82
    1,2-dimethoxyethane 442.73
    ethyl orthosilicate 44.47
    tributyl phosphate 36.75
    diacetone alcohol 151.22
    N,N-dimethylaniline 101.63
    acrylonitrile 170.5
    aniline 96.84
    1,3-propanediol 225.16
    bromobenzene 85.15
    dibromomethane 199.32
    1,1,2,2-tetrachloroethane 379.67
    2-methyl-cyclohexyl acetate 63.88
    tetrabutyl urea 49.76
    diisobutyl methanol 28.37
    2-phenylethanol 87.53
    styrene 61.11
    dioctyl adipate 55.77
    dimethyl sulfate 165.12
    ethyl butyrate 67.45
    methyl lactate 92.24
    butyl lactate 48.99
    diethyl carbonate 62.82
    propanediol butyl ether 100.89
    triethyl orthoformate 55.71
    p-tert-butyltoluene 22.11
    methyl 4-tert-butylbenzoate 89.52
    morpholine 443.67
    tert-butylamine 112.81
    n-dodecanol 20.75
    dimethoxymethane 259.32
    ethylene carbonate 121.8
    cyrene 123.87
    2-ethoxyethyl acetate 88.56
    2-ethylhexyl acetate 66.18
    1,2,4-trichlorobenzene 119.72
    4-methylpyridine 189.09
    dibutyl ether 45.25
    2,6-dimethyl-4-heptanol 28.37
    DEF 172.21
    dimethyl isosorbide 193.52
    tetrachloroethylene 199.18
    eugenol 104.84
    triacetin 102.73
    span 80 86.52
    1,4-butanediol 103.66
    1,1-dichloroethane 184.34
    2-methyl-1-pentanol 105.42
    methyl formate 178.16
    2-methyl-1-butanol 104.56
    n-decane 3.39
    butyronitrile 109.52
    3,7-dimethyl-1-octanol 44.1
    1-chlorooctane 19.37
    1-chlorotetradecane 9.49
    n-nonane 2.7
    undecane 2.74
    tert-butylcyclohexane 7.36
    cyclooctane 1.27
    cyclopentanol 79.91
    tetrahydropyran 181.73
    tert-amyl methyl ether 95.07
    2,5,8-trioxanonane 266.03
    1-hexene 29.88
    2-isopropoxyethanol 177.62
    2,2,2-trifluoroethanol 118.26
    methyl butyrate 115.34

    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