4-(3-Oxobutyl)phenyl formate

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  • Identifiers

    CAS number
    84604-55-7

    Molecular formula
    C11H12O3

    SMILES
    CC(=O)CCC1=CC=C(C=C1)OC=O

    Safety labels

  • Odor profile

    Fragrance
    Floral 65.21%
    Fruity 63.58%
    Sweet 60.89%
    Woody 47.31%
    Balsamic 44.59%
    Vanilla 42.24%
    Spicy 40.77%
    Powdery 38.04%
    Cherry 37.01%
    Berry 36.6%

     

    Flavor
    Sweet 90.16%
    Floral 63.61%
    Spicy 49.97%
    Balsam 49.95%
    Fruity 46.12%
    Cinnamon 42.03%
    Vanilla 40.95%
    Powdery 38.05%
    Honey 37.63%
    Cherry 36.82%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    8.56 (weak base)

    Molecular weight
    192.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    318°C

    Flash point

    • 135.53 ˚C est.

  • Synonyms

    • 4-(3-Oxobutyl)phenyl formate
    • 84604-55-7
    • EINECS 283-336-2
    • SCHEMBL28846622
    • DTXSID30233586
    • ZZFMJIBHZZTLPK-UHFFFAOYSA-N
    • formic acid 4-(3-oxobutyl) phenyl ester
    • NS00061198
    • 84604-55-7

  • Applications

    4-(3-Oxobutyl)phenyl formate (CAS 84604-55-7) is primarily used as an intermediate in fragrance chemistry, serving as a precursor for aroma compounds and for subsequent ester syntheses; it can also function as a solvent or processing aid in industrial manufacturing, and as a building block for coatings, inks, and adhesive formulations. In cosmetics and personal care, it may appear as a fragrance component or aroma-chemical precursor under regulatory controls. The compound may also find use as a reactive intermediate in polymer and plastics processing or as a component in cleaning and household-product formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 195.35
    methanol 332.58
    isopropanol 87.34
    water 0.64
    ethyl acetate 150.57
    n-propanol 82.39
    acetone 244.78
    n-butanol 52.08
    acetonitrile 201.63
    DMF 287.18
    toluene 18.73
    isobutanol 38.79
    1,4-dioxane 289.82
    methyl acetate 224.57
    THF 224.0
    2-butanone 160.47
    n-pentanol 45.79
    sec-butanol 47.86
    n-hexane 0.12
    ethylene glycol 84.66
    NMP 97.48
    cyclohexane 0.27
    DMSO 487.65
    n-butyl acetate 56.98
    n-octanol 15.15
    chloroform 124.22
    n-propyl acetate 74.75
    acetic acid 190.49
    dichloromethane 141.66
    cyclohexanone 101.05
    propylene glycol 123.53
    isopropyl acetate 64.48
    DMAc 370.03
    2-ethoxyethanol 227.3
    isopentanol 43.97
    n-heptane 0.3
    ethyl formate 81.62
    1,2-dichloroethane 92.82
    n-hexanol 31.96
    2-methoxyethanol 389.61
    isobutyl acetate 46.02
    tetrachloromethane 4.69
    n-pentyl acetate 22.42
    transcutol 654.81
    n-heptanol 13.78
    ethylbenzene 14.28
    MIBK 49.48
    2-propoxyethanol 138.26
    tert-butanol 119.39
    MTBE 43.72
    2-butoxyethanol 57.36
    propionic acid 100.4
    o-xylene 14.99
    formic acid 128.38
    diethyl ether 34.59
    m-xylene 14.04
    p-xylene 19.47
    chlorobenzene 35.32
    dimethyl carbonate 71.65
    n-octane 0.29
    formamide 305.68
    cyclopentanone 139.73
    2-pentanone 75.5
    anisole 92.86
    cyclopentyl methyl ether 40.7
    gamma-butyrolactone 205.08
    1-methoxy-2-propanol 205.54
    pyridine 133.15
    3-pentanone 50.16
    furfural 208.28
    n-dodecane 0.75
    diethylene glycol 182.88
    diisopropyl ether 7.48
    tert-amyl alcohol 61.62
    acetylacetone 155.79
    n-hexadecane 0.86
    acetophenone 79.32
    methyl propionate 119.73
    isopentyl acetate 52.61
    trichloroethylene 208.76
    n-nonanol 15.32
    cyclohexanol 28.26
    benzyl alcohol 82.91
    2-ethylhexanol 19.0
    isooctanol 13.18
    dipropyl ether 17.49
    1,2-dichlorobenzene 36.35
    ethyl lactate 51.7
    propylene carbonate 97.73
    n-methylformamide 190.45
    2-pentanol 24.14
    n-pentane 0.08
    1-propoxy-2-propanol 77.02
    1-methoxy-2-propyl acetate 101.64
    2-(2-methoxypropoxy) propanol 101.01
    mesitylene 8.18
    ε-caprolactone 102.75
    p-cymene 10.64
    epichlorohydrin 294.7
    1,1,1-trichloroethane 50.8
    2-aminoethanol 137.93
    morpholine-4-carbaldehyde 247.6
    sulfolane 190.29
    2,2,4-trimethylpentane 0.5
    2-methyltetrahydrofuran 95.33
    n-hexyl acetate 39.47
    isooctane 0.44
    2-(2-butoxyethoxy)ethanol 132.76
    sec-butyl acetate 49.01
    tert-butyl acetate 73.57
    decalin 1.1
    glycerin 170.64
    diglyme 260.76
    acrylic acid 96.86
    isopropyl myristate 18.25
    n-butyric acid 97.42
    acetyl acetate 94.47
    di(2-ethylhexyl) phthalate 26.13
    ethyl propionate 66.44
    nitromethane 468.89
    1,2-diethoxyethane 101.08
    benzonitrile 73.04
    trioctyl phosphate 14.0
    1-bromopropane 18.94
    gamma-valerolactone 253.47
    n-decanol 12.47
    triethyl phosphate 29.45
    4-methyl-2-pentanol 17.31
    propionitrile 90.1
    vinylene carbonate 94.06
    1,1,2-trichlorotrifluoroethane 180.69
    DMS 76.53
    cumene 11.81
    2-octanol 9.11
    2-hexanone 60.76
    octyl acetate 23.38
    limonene 11.74
    1,2-dimethoxyethane 283.57
    ethyl orthosilicate 26.33
    tributyl phosphate 22.09
    diacetone alcohol 118.53
    N,N-dimethylaniline 49.09
    acrylonitrile 147.89
    aniline 58.96
    1,3-propanediol 162.27
    bromobenzene 28.48
    dibromomethane 53.15
    1,1,2,2-tetrachloroethane 145.94
    2-methyl-cyclohexyl acetate 41.45
    tetrabutyl urea 31.67
    diisobutyl methanol 12.86
    2-phenylethanol 55.31
    styrene 20.52
    dioctyl adipate 37.42
    dimethyl sulfate 116.4
    ethyl butyrate 46.82
    methyl lactate 81.9
    butyl lactate 33.22
    diethyl carbonate 43.56
    propanediol butyl ether 71.87
    triethyl orthoformate 34.9
    p-tert-butyltoluene 10.02
    methyl 4-tert-butylbenzoate 55.7
    morpholine 307.87
    tert-butylamine 29.49
    n-dodecanol 10.13
    dimethoxymethane 199.55
    ethylene carbonate 74.68
    cyrene 84.29
    2-ethoxyethyl acetate 66.16
    2-ethylhexyl acetate 38.04
    1,2,4-trichlorobenzene 52.54
    4-methylpyridine 110.48
    dibutyl ether 22.5
    2,6-dimethyl-4-heptanol 12.86
    DEF 91.72
    dimethyl isosorbide 143.78
    tetrachloroethylene 61.13
    eugenol 67.54
    triacetin 76.81
    span 80 57.99
    1,4-butanediol 63.82
    1,1-dichloroethane 69.97
    2-methyl-1-pentanol 39.81
    methyl formate 144.81
    2-methyl-1-butanol 34.37
    n-decane 0.94
    butyronitrile 66.31
    3,7-dimethyl-1-octanol 20.19
    1-chlorooctane 6.98
    1-chlorotetradecane 3.77
    n-nonane 0.69
    undecane 0.83
    tert-butylcyclohexane 1.21
    cyclooctane 0.14
    cyclopentanol 36.25
    tetrahydropyran 80.61
    tert-amyl methyl ether 30.11
    2,5,8-trioxanonane 199.01
    1-hexene 2.2
    2-isopropoxyethanol 116.57
    2,2,2-trifluoroethanol 57.34
    methyl butyrate 86.26

    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