Butanoic acid, 4-(3-oxobutyl)phenyl ester

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  • Identifiers

    CAS number
    72727-70-9

    Molecular formula
    C14H18O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 90.16%
    Floral 60.11%
    Sweet 54.72%
    Berry 51.67%
    Caramellic 43.75%
    Woody 42.78%
    Raspberry 36.54%
    Spicy 34.42%
    Balsamic 33.34%
    Dry 33.01%

     

    Flavor
    Sweet 85.65%
    Fruity 68.36%
    Floral 47.21%
    Berry 38.73%
    Balsam 37.66%
    Raspberry 37.03%
    Spicy 34.72%
    Honey 30.82%
    Grape 29.04%
    Rose 29.04%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.95 (weak base)

    Molecular weight
    234.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    331°C

    Flash point

    • 152.25 ˚C est.

  • Synonyms

    • 4-(3-Oxobutyl)phenyl butyrate
    • 72727-70-9
    • 4-(4-(Butyryloxy)phenyl)-2-butanone
    • Butanoic acid, 4-(3-oxobutyl)phenyl ester
    • EINECS 276-803-7
    • DTXSID3072587
    • NSC 39440
    • RefChem:122113
    • DTXCID4047331
    • 276-803-7
    • X2E3XS3QPN
    • NSC-39440
    • [4-(3-oxobutyl)phenyl] butanoate
    • NSC39440
    • 4-(3-OXOBUTYL)PHENYL BUTANOATE
    • UNII-X2E3XS3QPN
    • SCHEMBL8383316
    • [4-(3-Oxobutyl)phenyl]butanoate
    • HFHMAFJEDGPVNB-UHFFFAOYSA-N
    • NS00037400
    • Butyric acid, ester with 4-(p-hydroxyphenyl)-2-butanone
    • 72727-70-9

  • Applications

    Butanoic acid, 4-(3-oxobutyl)phenyl ester (CAS 72727-70-9) is primarily used as a fragrance ingredient and odorant in perfumery and consumer products. It can serve as an aroma intermediate and a fixative component in fragrance formulations, contributing to warm, resinous notes. It is also employed in cosmetics/personal care and household products to introduce scent, and may act as an intermediate in organic synthesis for industrial manufacturing. In coatings, inks, and adhesives, it can be used as a fragrance additive compatible with various solvent systems. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1098.19
    methanol 1818.2
    isopropanol 611.65
    water 0.57
    ethyl acetate 508.4
    n-propanol 541.72
    acetone 1089.4
    n-butanol 459.44
    acetonitrile 654.09
    DMF 1186.94
    toluene 97.67
    isobutanol 323.88
    1,4-dioxane 970.78
    methyl acetate 533.04
    THF 914.07
    2-butanone 537.51
    n-pentanol 327.41
    sec-butanol 374.88
    n-hexane 3.77
    ethylene glycol 140.29
    NMP 457.07
    cyclohexane 6.69
    DMSO 1502.23
    n-butyl acetate 304.87
    n-octanol 90.98
    chloroform 993.7
    n-propyl acetate 270.3
    acetic acid 778.65
    dichloromethane 907.06
    cyclohexanone 549.65
    propylene glycol 294.88
    isopropyl acetate 278.77
    DMAc 1088.25
    2-ethoxyethanol 642.96
    isopentanol 356.55
    n-heptane 1.88
    ethyl formate 307.43
    1,2-dichloroethane 573.86
    n-hexanol 193.16
    2-methoxyethanol 1065.24
    isobutyl acetate 193.04
    tetrachloromethane 34.41
    n-pentyl acetate 125.01
    transcutol 1737.28
    n-heptanol 70.15
    ethylbenzene 79.59
    MIBK 227.17
    2-propoxyethanol 463.92
    tert-butanol 589.95
    MTBE 306.54
    2-butoxyethanol 204.26
    propionic acid 386.55
    o-xylene 67.13
    formic acid 249.45
    diethyl ether 274.75
    m-xylene 65.44
    p-xylene 108.51
    chlorobenzene 212.23
    dimethyl carbonate 166.48
    n-octane 2.05
    formamide 439.05
    cyclopentanone 553.98
    2-pentanone 372.08
    anisole 274.64
    cyclopentyl methyl ether 238.88
    gamma-butyrolactone 639.51
    1-methoxy-2-propanol 638.83
    pyridine 497.59
    3-pentanone 197.59
    furfural 577.0
    n-dodecane 4.6
    diethylene glycol 434.14
    diisopropyl ether 47.96
    tert-amyl alcohol 363.96
    acetylacetone 522.18
    n-hexadecane 5.27
    acetophenone 243.78
    methyl propionate 313.78
    isopentyl acetate 266.01
    trichloroethylene 992.03
    n-nonanol 82.13
    cyclohexanol 248.99
    benzyl alcohol 284.28
    2-ethylhexanol 97.94
    isooctanol 61.8
    dipropyl ether 81.91
    1,2-dichlorobenzene 194.84
    ethyl lactate 139.48
    propylene carbonate 368.56
    n-methylformamide 463.57
    2-pentanol 195.98
    n-pentane 1.85
    1-propoxy-2-propanol 268.11
    1-methoxy-2-propyl acetate 305.65
    2-(2-methoxypropoxy) propanol 266.74
    mesitylene 38.4
    ε-caprolactone 427.22
    p-cymene 39.42
    epichlorohydrin 830.26
    1,1,1-trichloroethane 314.67
    2-aminoethanol 355.29
    morpholine-4-carbaldehyde 703.16
    sulfolane 627.56
    2,2,4-trimethylpentane 5.09
    2-methyltetrahydrofuran 493.71
    n-hexyl acetate 206.39
    isooctane 4.07
    2-(2-butoxyethoxy)ethanol 386.93
    sec-butyl acetate 182.84
    tert-butyl acetate 274.28
    decalin 10.55
    glycerin 327.1
    diglyme 682.13
    acrylic acid 298.45
    isopropyl myristate 80.02
    n-butyric acid 524.73
    acetyl acetate 310.74
    di(2-ethylhexyl) phthalate 95.28
    ethyl propionate 212.05
    nitromethane 1142.04
    1,2-diethoxyethane 362.26
    benzonitrile 267.35
    trioctyl phosphate 58.34
    1-bromopropane 214.31
    gamma-valerolactone 858.22
    n-decanol 63.0
    triethyl phosphate 86.31
    4-methyl-2-pentanol 109.88
    propionitrile 321.32
    vinylene carbonate 358.88
    1,1,2-trichlorotrifluoroethane 495.77
    DMS 225.0
    cumene 55.2
    2-octanol 53.4
    2-hexanone 277.24
    octyl acetate 104.58
    limonene 53.53
    1,2-dimethoxyethane 925.31
    ethyl orthosilicate 80.99
    tributyl phosphate 87.79
    diacetone alcohol 355.61
    N,N-dimethylaniline 152.48
    acrylonitrile 427.29
    aniline 216.91
    1,3-propanediol 532.69
    bromobenzene 198.89
    dibromomethane 486.2
    1,1,2,2-tetrachloroethane 829.12
    2-methyl-cyclohexyl acetate 142.11
    tetrabutyl urea 112.2
    diisobutyl methanol 55.25
    2-phenylethanol 195.07
    styrene 117.61
    dioctyl adipate 133.84
    dimethyl sulfate 237.91
    ethyl butyrate 172.11
    methyl lactate 189.15
    butyl lactate 137.47
    diethyl carbonate 135.23
    propanediol butyl ether 262.17
    triethyl orthoformate 120.82
    p-tert-butyltoluene 37.76
    methyl 4-tert-butylbenzoate 169.28
    morpholine 1114.21
    tert-butylamine 221.36
    n-dodecanol 49.3
    dimethoxymethane 613.21
    ethylene carbonate 303.34
    cyrene 207.95
    2-ethoxyethyl acetate 244.45
    2-ethylhexyl acetate 181.93
    1,2,4-trichlorobenzene 233.0
    4-methylpyridine 516.21
    dibutyl ether 122.63
    2,6-dimethyl-4-heptanol 55.25
    DEF 401.35
    dimethyl isosorbide 357.33
    tetrachloroethylene 394.06
    eugenol 200.14
    triacetin 241.97
    span 80 197.34
    1,4-butanediol 221.96
    1,1-dichloroethane 484.82
    2-methyl-1-pentanol 269.74
    methyl formate 345.6
    2-methyl-1-butanol 301.55
    n-decane 6.39
    butyronitrile 372.08
    3,7-dimethyl-1-octanol 98.02
    1-chlorooctane 45.15
    1-chlorotetradecane 20.94
    n-nonane 4.94
    undecane 5.36
    tert-butylcyclohexane 11.11
    cyclooctane 1.57
    cyclopentanol 250.27
    tetrahydropyran 561.1
    tert-amyl methyl ether 181.77
    2,5,8-trioxanonane 489.24
    1-hexene 53.93
    2-isopropoxyethanol 369.35
    2,2,2-trifluoroethanol 162.86
    methyl butyrate 314.82

    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