4-(3-Oxobutyl)phenyl propionate

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  • Identifiers

    CAS number
    84604-41-1

    Molecular formula
    C13H16O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 84.6%
    Floral 57.5%
    Sweet 47.66%
    Berry 47.37%
    Caramellic 43.22%
    Woody 42.24%
    Raspberry 35.07%
    Dry 34.22%
    Vanilla 34.03%
    Honey 33.92%

     

    Flavor
    Sweet 87.98%
    Fruity 64.12%
    Floral 61.05%
    Spicy 40.35%
    Balsam 39.84%
    Raspberry 37.89%
    Berry 35.95%
    Honey 34.18%
    Powdery 34.07%
    Rose 30.91%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.9 (weak base)

    Molecular weight
    220.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    319°C

    Flash point

    • 150.28 ˚C est.

  • Synonyms

    • 4-(3-Oxobutyl)phenyl propionate
    • 84604-41-1
    • WW2WN82BTR
    • NSC-39439
    • NSC39439
    • EINECS 283-321-0
    • 4-(3-OXOBUTYL)PHENYL PROPANOATE
    • 4-[4-(1-Oxopropoxy)phenyl]-2-butanone
    • UNII-WW2WN82BTR
    • DTXSID90233582
    • NBNZUDHERZHGTE-UHFFFAOYSA-N
    • NSC 39439
    • 2-Butanone, 4-[4-(1-oxopropoxy)phenyl]-
    • NS00038567
    • 2-Butanone, 4-(p-hydroxyphenyl)-, propionate
    • 84604-41-1

  • Applications

    4-(3-Oxobutyl)phenyl propionate is typically regarded as an odorant and fragrance intermediate (CAS 84604-41-1). In the perfume and cosmetics industries it may be used as a fragrance ingredient or as a precursor to more complex aroma compounds. In consumer care and household products it can be used as a fragrance additive in soaps, detergents, and fabric care products. In coatings/inks, it can serve as an intermediate or building block for aroma-containing formulations. In industrial manufacturing it is considered as a precursor for fragrance-related compounds and related materials. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 471.77
    methanol 764.06
    isopropanol 316.15
    water 0.78
    ethyl acetate 362.7
    n-propanol 220.77
    acetone 661.57
    n-butanol 198.76
    acetonitrile 464.11
    DMF 776.96
    toluene 59.85
    isobutanol 155.83
    1,4-dioxane 643.23
    methyl acetate 483.49
    THF 561.73
    2-butanone 409.57
    n-pentanol 175.47
    sec-butanol 198.1
    n-hexane 2.18
    ethylene glycol 102.58
    NMP 297.96
    cyclohexane 2.32
    DMSO 1028.59
    n-butyl acetate 210.29
    n-octanol 66.07
    chloroform 610.06
    n-propyl acetate 213.26
    acetic acid 454.76
    dichloromethane 649.64
    cyclohexanone 324.85
    propylene glycol 178.87
    isopropyl acetate 193.52
    DMAc 920.43
    2-ethoxyethanol 491.48
    isopentanol 181.08
    n-heptane 1.36
    ethyl formate 231.66
    1,2-dichloroethane 363.74
    n-hexanol 110.18
    2-methoxyethanol 687.73
    isobutyl acetate 147.87
    tetrachloromethane 23.03
    n-pentyl acetate 90.18
    transcutol 1199.21
    n-heptanol 47.95
    ethylbenzene 61.63
    MIBK 154.12
    2-propoxyethanol 327.56
    tert-butanol 375.94
    MTBE 218.73
    2-butoxyethanol 146.89
    propionic acid 245.86
    o-xylene 50.15
    formic acid 177.07
    diethyl ether 152.44
    m-xylene 43.33
    p-xylene 85.93
    chlorobenzene 130.76
    dimethyl carbonate 139.25
    n-octane 1.7
    formamide 354.88
    cyclopentanone 382.98
    2-pentanone 236.35
    anisole 236.33
    cyclopentyl methyl ether 134.48
    gamma-butyrolactone 470.44
    1-methoxy-2-propanol 418.62
    pyridine 316.13
    3-pentanone 142.53
    furfural 447.25
    n-dodecane 3.89
    diethylene glycol 322.0
    diisopropyl ether 32.09
    tert-amyl alcohol 243.28
    acetylacetone 393.84
    n-hexadecane 4.39
    acetophenone 209.81
    methyl propionate 239.91
    isopentyl acetate 199.93
    trichloroethylene 664.6
    n-nonanol 60.4
    cyclohexanol 114.34
    benzyl alcohol 208.34
    2-ethylhexanol 66.42
    isooctanol 45.3
    dipropyl ether 57.71
    1,2-dichlorobenzene 133.47
    ethyl lactate 109.41
    propylene carbonate 257.81
    n-methylformamide 333.93
    2-pentanol 98.0
    n-pentane 0.89
    1-propoxy-2-propanol 193.83
    1-methoxy-2-propyl acetate 236.07
    2-(2-methoxypropoxy) propanol 220.97
    mesitylene 26.58
    ε-caprolactone 296.11
    p-cymene 31.88
    epichlorohydrin 595.16
    1,1,1-trichloroethane 220.03
    2-aminoethanol 204.14
    morpholine-4-carbaldehyde 581.13
    sulfolane 435.9
    2,2,4-trimethylpentane 3.47
    2-methyltetrahydrofuran 301.96
    n-hexyl acetate 152.08
    isooctane 2.57
    2-(2-butoxyethoxy)ethanol 293.78
    sec-butyl acetate 149.25
    tert-butyl acetate 203.59
    decalin 6.87
    glycerin 223.0
    diglyme 535.63
    acrylic acid 199.17
    isopropyl myristate 61.8
    n-butyric acid 292.26
    acetyl acetate 239.94
    di(2-ethylhexyl) phthalate 74.57
    ethyl propionate 161.41
    nitromethane 857.27
    1,2-diethoxyethane 282.32
    benzonitrile 206.63
    trioctyl phosphate 44.16
    1-bromopropane 122.2
    gamma-valerolactone 606.55
    n-decanol 46.97
    triethyl phosphate 74.65
    4-methyl-2-pentanol 68.77
    propionitrile 218.39
    vinylene carbonate 262.54
    1,1,2-trichlorotrifluoroethane 351.53
    DMS 199.31
    cumene 45.43
    2-octanol 39.12
    2-hexanone 195.77
    octyl acetate 78.79
    limonene 40.55
    1,2-dimethoxyethane 700.37
    ethyl orthosilicate 69.48
    tributyl phosphate 67.27
    diacetone alcohol 259.56
    N,N-dimethylaniline 136.53
    acrylonitrile 310.73
    aniline 134.0
    1,3-propanediol 314.53
    bromobenzene 120.76
    dibromomethane 319.02
    1,1,2,2-tetrachloroethane 524.96
    2-methyl-cyclohexyl acetate 110.81
    tetrabutyl urea 89.43
    diisobutyl methanol 40.7
    2-phenylethanol 145.56
    styrene 84.66
    dioctyl adipate 104.92
    dimethyl sulfate 218.9
    ethyl butyrate 139.66
    methyl lactate 145.55
    butyl lactate 97.95
    diethyl carbonate 117.38
    propanediol butyl ether 186.29
    triethyl orthoformate 97.67
    p-tert-butyltoluene 30.19
    methyl 4-tert-butylbenzoate 143.13
    morpholine 650.19
    tert-butylamine 140.46
    n-dodecanol 37.65
    dimethoxymethane 424.04
    ethylene carbonate 215.89
    cyrene 172.93
    2-ethoxyethyl acetate 201.61
    2-ethylhexyl acetate 138.57
    1,2,4-trichlorobenzene 167.19
    4-methylpyridine 344.76
    dibutyl ether 91.58
    2,6-dimethyl-4-heptanol 40.7
    DEF 271.78
    dimethyl isosorbide 292.68
    tetrachloroethylene 242.53
    eugenol 162.5
    triacetin 199.24
    span 80 147.38
    1,4-butanediol 146.46
    1,1-dichloroethane 305.05
    2-methyl-1-pentanol 166.38
    methyl formate 270.76
    2-methyl-1-butanol 151.1
    n-decane 5.33
    butyronitrile 227.38
    3,7-dimethyl-1-octanol 71.77
    1-chlorooctane 34.35
    1-chlorotetradecane 16.84
    n-nonane 4.08
    undecane 4.46
    tert-butylcyclohexane 8.11
    cyclooctane 0.86
    cyclopentanol 123.29
    tetrahydropyran 280.44
    tert-amyl methyl ether 142.62
    2,5,8-trioxanonane 397.09
    1-hexene 30.2
    2-isopropoxyethanol 294.05
    2,2,2-trifluoroethanol 127.09
    methyl butyrate 237.79

    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