4-(3-Oxobutyl)phenyl isobutyrate

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  • Identifiers

    CAS number
    84962-67-4

    Molecular formula
    C14H18O3

    SMILES
    CC(C)C(=O)OC1=CC=C(C=C1)CCC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 93.17%
    Berry 57.86%
    Floral 55.4%
    Sweet 52.0%
    Caramellic 44.05%
    Raspberry 38.85%
    Woody 36.5%
    Dry 34.35%
    Honey 31.63%
    Tropical 31.43%

     

    Flavor
    Sweet 76.79%
    Fruity 71.15%
    Floral 52.19%
    Berry 41.9%
    Tropical 31.75%
    Grape 31.36%
    Raspberry 30.73%
    Powdery 29.68%
    Spicy 28.59%
    Woody 25.81%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.91 (weak base)

    Molecular weight
    234.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    322°C

    Flash point

    • 149.7 ˚C est.

  • Synonyms

    • 4-(3-Oxobutyl)phenyl isobutyrate
    • 84962-67-4
    • EINECS 284-765-8
    • 4-(3-OXOBUTYL)PHENYL 2-METHYLPROPANOATE
    • DTXSID20234002
    • VEABESDNQUAXFH-UHFFFAOYSA-N
    • NS00038713
    • 84962-67-4

  • Applications

    4-(3-Oxobutyl)phenyl isobutyrate (CAS 84962-67-4) is principally used as an intermediate in fragrance chemistry, serving as a precursor for the synthesis of aroma compounds and may function as a fragrance ingredient or fixative in perfumery formulations. It is also evaluated for use in cosmetics/personal care as a fragrance additive, in household products such as cleaners and surface sprays as a scent ingredient, and may be used in coatings/inks as a fragrance component; in industrial manufacturing it can act as a building block for specialty fragrance materials and related materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 763.92
    methanol 985.77
    isopropanol 535.7
    water 0.54
    ethyl acetate 824.9
    n-propanol 430.85
    acetone 866.52
    n-butanol 357.81
    acetonitrile 790.94
    DMF 780.19
    toluene 186.18
    isobutanol 298.09
    1,4-dioxane 1015.88
    methyl acetate 934.4
    THF 899.36
    2-butanone 818.33
    n-pentanol 365.66
    sec-butanol 449.85
    n-hexane 9.21
    ethylene glycol 85.59
    NMP 316.39
    cyclohexane 9.63
    DMSO 699.26
    n-butyl acetate 461.67
    n-octanol 139.97
    chloroform 1197.83
    n-propyl acetate 500.43
    acetic acid 524.86
    dichloromethane 1165.32
    cyclohexanone 585.69
    propylene glycol 199.55
    isopropyl acetate 422.53
    DMAc 995.45
    2-ethoxyethanol 743.02
    isopentanol 345.48
    n-heptane 4.63
    ethyl formate 443.63
    1,2-dichloroethane 653.86
    n-hexanol 258.56
    2-methoxyethanol 832.43
    isobutyl acetate 312.28
    tetrachloromethane 57.8
    n-pentyl acetate 209.22
    transcutol 1447.04
    n-heptanol 120.28
    ethylbenzene 167.4
    MIBK 288.62
    2-propoxyethanol 548.26
    tert-butanol 631.18
    MTBE 525.96
    2-butoxyethanol 272.96
    propionic acid 376.3
    o-xylene 134.82
    formic acid 172.08
    diethyl ether 389.11
    m-xylene 116.0
    p-xylene 227.71
    chlorobenzene 268.46
    dimethyl carbonate 199.51
    n-octane 5.63
    formamide 381.13
    cyclopentanone 581.5
    2-pentanone 470.82
    anisole 430.74
    cyclopentyl methyl ether 268.68
    gamma-butyrolactone 677.7
    1-methoxy-2-propanol 565.67
    pyridine 603.07
    3-pentanone 309.18
    furfural 626.69
    n-dodecane 8.69
    diethylene glycol 405.98
    diisopropyl ether 86.14
    tert-amyl alcohol 516.13
    acetylacetone 598.64
    n-hexadecane 9.92
    acetophenone 381.84
    methyl propionate 460.26
    isopentyl acetate 415.73
    trichloroethylene 1163.0
    n-nonanol 122.11
    cyclohexanol 224.43
    benzyl alcohol 355.38
    2-ethylhexanol 148.09
    isooctanol 103.49
    dipropyl ether 128.36
    1,2-dichlorobenzene 246.29
    ethyl lactate 195.29
    propylene carbonate 430.16
    n-methylformamide 415.42
    2-pentanol 234.87
    n-pentane 4.24
    1-propoxy-2-propanol 348.36
    1-methoxy-2-propyl acetate 406.25
    2-(2-methoxypropoxy) propanol 308.77
    mesitylene 63.76
    ε-caprolactone 523.86
    p-cymene 67.96
    epichlorohydrin 881.33
    1,1,1-trichloroethane 471.67
    2-aminoethanol 234.76
    morpholine-4-carbaldehyde 734.09
    sulfolane 490.8
    2,2,4-trimethylpentane 10.56
    2-methyltetrahydrofuran 597.58
    n-hexyl acetate 302.93
    isooctane 7.81
    2-(2-butoxyethoxy)ethanol 425.28
    sec-butyl acetate 346.02
    tert-butyl acetate 380.25
    decalin 19.05
    glycerin 207.16
    diglyme 761.51
    acrylic acid 270.42
    isopropyl myristate 111.47
    n-butyric acid 510.65
    acetyl acetate 426.14
    di(2-ethylhexyl) phthalate 112.64
    ethyl propionate 360.16
    nitromethane 940.36
    1,2-diethoxyethane 494.54
    benzonitrile 366.6
    trioctyl phosphate 75.25
    1-bromopropane 296.01
    gamma-valerolactone 840.32
    n-decanol 91.87
    triethyl phosphate 122.25
    4-methyl-2-pentanol 147.58
    propionitrile 412.86
    vinylene carbonate 412.58
    1,1,2-trichlorotrifluoroethane 462.56
    DMS 306.95
    cumene 104.04
    2-octanol 97.05
    2-hexanone 432.65
    octyl acetate 145.43
    limonene 86.62
    1,2-dimethoxyethane 1029.92
    ethyl orthosilicate 116.13
    tributyl phosphate 107.0
    diacetone alcohol 418.71
    N,N-dimethylaniline 230.9
    acrylonitrile 491.37
    aniline 248.1
    1,3-propanediol 383.27
    bromobenzene 276.29
    dibromomethane 666.46
    1,1,2,2-tetrachloroethane 912.38
    2-methyl-cyclohexyl acetate 200.91
    tetrabutyl urea 130.99
    diisobutyl methanol 80.05
    2-phenylethanol 272.0
    styrene 218.11
    dioctyl adipate 166.47
    dimethyl sulfate 244.82
    ethyl butyrate 299.81
    methyl lactate 189.64
    butyl lactate 176.81
    diethyl carbonate 216.66
    propanediol butyl ether 288.31
    triethyl orthoformate 174.14
    p-tert-butyltoluene 64.44
    methyl 4-tert-butylbenzoate 217.5
    morpholine 1048.42
    tert-butylamine 266.35
    n-dodecanol 71.86
    dimethoxymethane 531.63
    ethylene carbonate 352.1
    cyrene 238.67
    2-ethoxyethyl acetate 374.94
    2-ethylhexyl acetate 288.72
    1,2,4-trichlorobenzene 292.2
    4-methylpyridine 655.7
    dibutyl ether 187.23
    2,6-dimethyl-4-heptanol 80.05
    DEF 456.54
    dimethyl isosorbide 402.24
    tetrachloroethylene 462.87
    eugenol 243.28
    triacetin 319.13
    span 80 217.08
    1,4-butanediol 213.42
    1,1-dichloroethane 654.03
    2-methyl-1-pentanol 352.81
    methyl formate 328.26
    2-methyl-1-butanol 311.41
    n-decane 13.08
    butyronitrile 456.57
    3,7-dimethyl-1-octanol 148.07
    1-chlorooctane 80.21
    1-chlorotetradecane 34.04
    n-nonane 11.04
    undecane 10.38
    tert-butylcyclohexane 21.01
    cyclooctane 3.4
    cyclopentanol 215.39
    tetrahydropyran 606.75
    tert-amyl methyl ether 334.0
    2,5,8-trioxanonane 533.96
    1-hexene 104.34
    2-isopropoxyethanol 510.03
    2,2,2-trifluoroethanol 155.47
    methyl butyrate 528.88

    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