4-(3-Oxobutyl)phenyl 2-methylbutyrate

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  • Identifiers

    CAS number
    84812-73-7

    Molecular formula
    C15H20O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 91.61%
    Berry 55.87%
    Floral 54.46%
    Sweet 49.74%
    Caramellic 43.71%
    Woody 39.4%
    Raspberry 36.93%
    Dry 33.98%
    Spicy 30.76%
    Plum 29.87%

     

    Flavor
    Sweet 69.68%
    Fruity 64.05%
    Floral 42.17%
    Berry 39.72%
    Tropical 31.88%
    Herbal 29.43%
    Raspberry 28.49%
    Woody 27.06%
    Spicy 26.85%
    Grape 26.46%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    9.03 (weak base)

    Molecular weight
    248.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    335°C

    Flash point

    • 151.68 ˚C est.

  • Synonyms

    • 4-(3-Oxobutyl)phenyl 2-methylbutyrate
    • 84812-73-7
    • EINECS 284-217-8
    • 4-(3-OXOBUTYL)PHENYL 2-METHYLBUTANOATE
    • DTINVFQEAGADMV-UHFFFAOYSA-N
    • DTXSID501005107
    • NS00062592
    • 84812-73-7

  • Applications

    4-(3-Oxobutyl)phenyl 2-methylbutyrate (CAS 84812-73-7) is typically used as a fragrance ingredient and synthesis intermediate in perfumery and cosmetics, where its aryl-alkyl ester structure contributes distinctive warm, resinous notes and can serve as a precursor to related aroma compounds. It is also evaluated for use in scented household products (air fresheners and cleaners) as an odorant, and in coatings and inks as a fragrance additive to impart or release aroma during application. In industrial manufacturing, it may be employed as an intermediate in the synthesis of complex aroma esters. All applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1711.25
    methanol 2350.2
    isopropanol 1088.76
    water 0.48
    ethyl acetate 1453.61
    n-propanol 990.74
    acetone 1309.21
    n-butanol 747.77
    acetonitrile 1410.26
    DMF 1051.9
    toluene 286.34
    isobutanol 587.81
    1,4-dioxane 2032.58
    methyl acetate 1352.05
    THF 1318.68
    2-butanone 1303.06
    n-pentanol 642.58
    sec-butanol 858.08
    n-hexane 9.67
    ethylene glycol 103.29
    NMP 399.12
    cyclohexane 17.78
    DMSO 971.9
    n-butyl acetate 651.94
    n-octanol 149.65
    chloroform 1880.71
    n-propyl acetate 700.18
    acetic acid 890.14
    dichloromethane 1820.73
    cyclohexanone 959.19
    propylene glycol 285.07
    isopropyl acetate 652.27
    DMAc 1289.44
    2-ethoxyethanol 1152.28
    isopentanol 612.26
    n-heptane 4.04
    ethyl formate 620.14
    1,2-dichloroethane 1090.09
    n-hexanol 373.28
    2-methoxyethanol 1447.07
    isobutyl acetate 416.4
    tetrachloromethane 84.03
    n-pentyl acetate 266.29
    transcutol 2379.92
    n-heptanol 140.05
    ethylbenzene 208.59
    MIBK 409.84
    2-propoxyethanol 787.01
    tert-butanol 1026.27
    MTBE 808.86
    2-butoxyethanol 354.81
    propionic acid 602.39
    o-xylene 176.77
    formic acid 251.37
    diethyl ether 776.77
    m-xylene 153.49
    p-xylene 284.54
    chlorobenzene 425.11
    dimethyl carbonate 243.73
    n-octane 4.58
    formamide 593.95
    cyclopentanone 795.66
    2-pentanone 740.56
    anisole 569.05
    cyclopentyl methyl ether 411.49
    gamma-butyrolactone 914.04
    1-methoxy-2-propanol 916.07
    pyridine 1105.76
    3-pentanone 460.9
    furfural 810.91
    n-dodecane 7.85
    diethylene glycol 554.57
    diisopropyl ether 120.04
    tert-amyl alcohol 789.99
    acetylacetone 802.4
    n-hexadecane 9.08
    acetophenone 481.87
    methyl propionate 697.09
    isopentyl acetate 559.41
    trichloroethylene 1786.89
    n-nonanol 133.53
    cyclohexanol 410.74
    benzyl alcohol 508.79
    2-ethylhexanol 186.7
    isooctanol 118.7
    dipropyl ether 154.26
    1,2-dichlorobenzene 351.32
    ethyl lactate 233.26
    propylene carbonate 554.94
    n-methylformamide 614.79
    2-pentanol 420.77
    n-pentane 5.0
    1-propoxy-2-propanol 470.19
    1-methoxy-2-propyl acetate 539.65
    2-(2-methoxypropoxy) propanol 361.12
    mesitylene 80.83
    ε-caprolactone 836.64
    p-cymene 75.38
    epichlorohydrin 1354.59
    1,1,1-trichloroethane 699.83
    2-aminoethanol 394.31
    morpholine-4-carbaldehyde 960.36
    sulfolane 635.64
    2,2,4-trimethylpentane 11.78
    2-methyltetrahydrofuran 1017.28
    n-hexyl acetate 368.08
    isooctane 8.69
    2-(2-butoxyethoxy)ethanol 576.58
    sec-butyl acetate 472.16
    tert-butyl acetate 529.78
    decalin 22.54
    glycerin 269.33
    diglyme 1067.22
    acrylic acid 383.79
    isopropyl myristate 130.98
    n-butyric acid 916.53
    acetyl acetate 586.7
    di(2-ethylhexyl) phthalate 130.87
    ethyl propionate 513.16
    nitromethane 1456.09
    1,2-diethoxyethane 732.12
    benzonitrile 514.42
    trioctyl phosphate 83.92
    1-bromopropane 470.47
    gamma-valerolactone 1285.55
    n-decanol 99.73
    triethyl phosphate 144.43
    4-methyl-2-pentanol 215.88
    propionitrile 702.42
    vinylene carbonate 536.86
    1,1,2-trichlorotrifluoroethane 627.94
    DMS 367.88
    cumene 120.79
    2-octanol 107.78
    2-hexanone 615.86
    octyl acetate 169.75
    limonene 99.39
    1,2-dimethoxyethane 1604.07
    ethyl orthosilicate 138.46
    tributyl phosphate 122.77
    diacetone alcohol 567.12
    N,N-dimethylaniline 263.83
    acrylonitrile 788.42
    aniline 394.55
    1,3-propanediol 671.85
    bromobenzene 425.68
    dibromomethane 999.69
    1,1,2,2-tetrachloroethane 1471.35
    2-methyl-cyclohexyl acetate 249.72
    tetrabutyl urea 147.01
    diisobutyl methanol 93.48
    2-phenylethanol 359.22
    styrene 298.24
    dioctyl adipate 198.72
    dimethyl sulfate 275.28
    ethyl butyrate 377.39
    methyl lactate 243.13
    butyl lactate 220.59
    diethyl carbonate 269.3
    propanediol butyl ether 356.32
    triethyl orthoformate 216.55
    p-tert-butyltoluene 71.49
    methyl 4-tert-butylbenzoate 254.67
    morpholine 2349.25
    tert-butylamine 424.36
    n-dodecanol 76.83
    dimethoxymethane 802.58
    ethylene carbonate 478.14
    cyrene 272.4
    2-ethoxyethyl acetate 489.85
    2-ethylhexyl acetate 388.64
    1,2,4-trichlorobenzene 400.26
    4-methylpyridine 1112.32
    dibutyl ether 220.48
    2,6-dimethyl-4-heptanol 93.48
    DEF 702.47
    dimethyl isosorbide 495.27
    tetrachloroethylene 722.59
    eugenol 293.52
    triacetin 374.94
    span 80 266.11
    1,4-butanediol 300.17
    1,1-dichloroethane 1029.54
    2-methyl-1-pentanol 556.52
    methyl formate 413.33
    2-methyl-1-butanol 566.59
    n-decane 11.63
    butyronitrile 766.37
    3,7-dimethyl-1-octanol 172.98
    1-chlorooctane 81.32
    1-chlorotetradecane 35.1
    n-nonane 9.15
    undecane 9.23
    tert-butylcyclohexane 22.7
    cyclooctane 4.14
    cyclopentanol 369.1
    tetrahydropyran 1308.6
    tert-amyl methyl ether 452.73
    2,5,8-trioxanonane 698.34
    1-hexene 138.19
    2-isopropoxyethanol 732.64
    2,2,2-trifluoroethanol 196.9
    methyl butyrate 764.16

    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