4-(3-Oxobutyl)phenyl isovalerate

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  • Identifiers

    CAS number
    84812-71-5

    Molecular formula
    C15H20O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 86.78%
    Sweet 59.73%
    Berry 48.22%
    Floral 44.44%
    Woody 40.24%
    Caramellic 39.05%
    Herbal 36.97%
    Spicy 36.27%
    Balsamic 36.21%
    Dry 32.94%

     

    Flavor
    Sweet 80.84%
    Fruity 67.82%
    Floral 44.88%
    Herbal 41.07%
    Berry 36.51%
    Raspberry 34.27%
    Woody 32.13%
    Spicy 30.94%
    Tropical 29.84%
    Animal 28.07%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.91 (weak base)

    Molecular weight
    248.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    343°C

    Flash point

    • 150.61 ˚C est.

  • Synonyms

    • 4-(3-Oxobutyl)phenyl isovalerate
    • 84812-71-5
    • EINECS 284-215-7
    • 4-(3-OXOBUTYL)PHENYL 3-METHYLBUTANOATE
    • DTXSID60233872
    • TXFRWSBGEBFNFP-UHFFFAOYSA-N
    • NS00038667
    • 84812-71-5

  • Applications

    Chemical name: 4-(3-Oxobutyl)phenyl isovalerate; CAS 84812-71-5. In perfumery, this compound is commonly evaluated as a fragrance ingredient and odorant, with the potential to act as a fixative in fragrance formulations. In cosmetics and personal care, it may be used as a fragrance ingredient. In household products such as air fresheners and cleaners, it may serve as a fragrance additive to impart a characteristic aroma. In polymers/plastics and coatings/inks, it can be used as a fragrance modifier or odorant additive to impart or retain scent in the finished material. In industrial manufacturing, it may be evaluated as an intermediate in fragrance synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1443.25
    methanol 1855.83
    isopropanol 901.91
    water 0.86
    ethyl acetate 539.44
    n-propanol 770.12
    acetone 1272.8
    n-butanol 671.19
    acetonitrile 635.6
    DMF 1255.73
    toluene 130.87
    isobutanol 505.78
    1,4-dioxane 1087.15
    methyl acetate 506.11
    THF 1312.77
    2-butanone 622.11
    n-pentanol 450.01
    sec-butanol 581.85
    n-hexane 10.29
    ethylene glycol 167.97
    NMP 610.32
    cyclohexane 17.83
    DMSO 1288.91
    n-butyl acetate 331.02
    n-octanol 134.9
    chloroform 1285.99
    n-propyl acetate 290.04
    acetic acid 1004.35
    dichloromethane 975.87
    cyclohexanone 715.37
    propylene glycol 448.03
    isopropyl acetate 342.61
    DMAc 1063.27
    2-ethoxyethanol 629.48
    isopentanol 515.28
    n-heptane 4.13
    ethyl formate 349.94
    1,2-dichloroethane 637.17
    n-hexanol 326.1
    2-methoxyethanol 1164.03
    isobutyl acetate 210.18
    tetrachloromethane 55.47
    n-pentyl acetate 155.15
    transcutol 1828.5
    n-heptanol 111.59
    ethylbenzene 94.49
    MIBK 286.03
    2-propoxyethanol 637.51
    tert-butanol 820.11
    MTBE 407.59
    2-butoxyethanol 277.51
    propionic acid 484.01
    o-xylene 84.34
    formic acid 286.38
    diethyl ether 361.53
    m-xylene 92.61
    p-xylene 138.4
    chlorobenzene 259.58
    dimethyl carbonate 169.6
    n-octane 3.54
    formamide 416.92
    cyclopentanone 729.91
    2-pentanone 470.4
    anisole 302.8
    cyclopentyl methyl ether 352.89
    gamma-butyrolactone 756.79
    1-methoxy-2-propanol 832.77
    pyridine 565.04
    3-pentanone 249.94
    furfural 639.4
    n-dodecane 5.82
    diethylene glycol 518.35
    diisopropyl ether 70.64
    tert-amyl alcohol 501.08
    acetylacetone 596.49
    n-hexadecane 6.66
    acetophenone 269.48
    methyl propionate 346.12
    isopentyl acetate 301.69
    trichloroethylene 1160.22
    n-nonanol 118.32
    cyclohexanol 397.48
    benzyl alcohol 328.0
    2-ethylhexanol 139.65
    isooctanol 90.83
    dipropyl ether 112.85
    1,2-dichlorobenzene 230.5
    ethyl lactate 164.9
    propylene carbonate 463.72
    n-methylformamide 496.56
    2-pentanol 337.62
    n-pentane 5.87
    1-propoxy-2-propanol 371.19
    1-methoxy-2-propyl acetate 354.32
    2-(2-methoxypropoxy) propanol 314.78
    mesitylene 53.57
    ε-caprolactone 532.45
    p-cymene 48.45
    epichlorohydrin 1009.1
    1,1,1-trichloroethane 418.28
    2-aminoethanol 453.48
    morpholine-4-carbaldehyde 802.27
    sulfolane 720.01
    2,2,4-trimethylpentane 8.39
    2-methyltetrahydrofuran 700.02
    n-hexyl acetate 267.31
    isooctane 7.09
    2-(2-butoxyethoxy)ethanol 480.83
    sec-butyl acetate 200.09
    tert-butyl acetate 320.8
    decalin 15.61
    glycerin 417.6
    diglyme 752.75
    acrylic acid 368.42
    isopropyl myristate 98.83
    n-butyric acid 698.44
    acetyl acetate 336.61
    di(2-ethylhexyl) phthalate 122.31
    ethyl propionate 224.01
    nitromethane 1152.28
    1,2-diethoxyethane 369.36
    benzonitrile 303.65
    trioctyl phosphate 77.74
    1-bromopropane 276.45
    gamma-valerolactone 1048.3
    n-decanol 88.93
    triethyl phosphate 96.32
    4-methyl-2-pentanol 167.46
    propionitrile 353.56
    vinylene carbonate 422.45
    1,1,2-trichlorotrifluoroethane 640.03
    DMS 242.63
    cumene 65.96
    2-octanol 78.8
    2-hexanone 326.2
    octyl acetate 135.31
    limonene 68.41
    1,2-dimethoxyethane 939.18
    ethyl orthosilicate 94.51
    tributyl phosphate 108.1
    diacetone alcohol 466.21
    N,N-dimethylaniline 170.09
    acrylonitrile 432.97
    aniline 282.55
    1,3-propanediol 697.45
    bromobenzene 232.07
    dibromomethane 563.45
    1,1,2,2-tetrachloroethane 1029.56
    2-methyl-cyclohexyl acetate 176.71
    tetrabutyl urea 134.95
    diisobutyl methanol 72.31
    2-phenylethanol 264.37
    styrene 131.04
    dioctyl adipate 167.16
    dimethyl sulfate 234.29
    ethyl butyrate 187.99
    methyl lactate 234.25
    butyl lactate 177.44
    diethyl carbonate 143.94
    propanediol butyl ether 367.17
    triethyl orthoformate 136.45
    p-tert-butyltoluene 46.99
    methyl 4-tert-butylbenzoate 206.74
    morpholine 1386.56
    tert-butylamine 316.64
    n-dodecanol 67.74
    dimethoxymethane 622.46
    ethylene carbonate 369.22
    cyrene 259.99
    2-ethoxyethyl acetate 268.87
    2-ethylhexyl acetate 205.77
    1,2,4-trichlorobenzene 276.43
    4-methylpyridine 585.7
    dibutyl ether 152.32
    2,6-dimethyl-4-heptanol 72.31
    DEF 425.04
    dimethyl isosorbide 431.77
    tetrachloroethylene 472.89
    eugenol 238.3
    triacetin 283.84
    span 80 267.3
    1,4-butanediol 264.68
    1,1-dichloroethane 630.74
    2-methyl-1-pentanol 366.37
    methyl formate 376.72
    2-methyl-1-butanol 423.55
    n-decane 8.84
    butyronitrile 441.65
    3,7-dimethyl-1-octanol 137.56
    1-chlorooctane 63.49
    1-chlorotetradecane 26.48
    n-nonane 7.44
    undecane 6.95
    tert-butylcyclohexane 15.97
    cyclooctane 3.87
    cyclopentanol 413.89
    tetrahydropyran 809.57
    tert-amyl methyl ether 230.42
    2,5,8-trioxanonane 538.71
    1-hexene 98.36
    2-isopropoxyethanol 398.63
    2,2,2-trifluoroethanol 213.26
    methyl butyrate 339.95

    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