Methyl 4-Phenylbutyrate

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  • Identifiers

    CAS number
    2046-17-5

    Molecular formula
    C11H14O2

    SMILES
    COC(=O)CCCC1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 87.89%
    Sweet 82.49%
    Floral 81.93%
    Honey 65.87%
    Rose 61.38%
    Balsamic 54.01%
    Spicy 45.2%
    Winey 37.19%
    Apricot 36.52%
    Waxy 36.24%

     

    Flavor
    Floral 74.21%
    Rose 64.36%
    Sweet 63.71%
    Honey 63.26%
    Balsam 55.84%
    Fruity 55.49%
    Waxy 50.91%
    Green 45.84%
    Hyacinth 38.58%
    Chocolate 36.92%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.03 (neutral)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 258.00 to 259.00 °C. @ 760.00 mm Hg

    Flash point

    • 117.6 ˚C est.

    Solubility expt.

    • Soluble in oils; Slightly soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Methyl 4-phenylbutanoate
    • Methyl 4-phenylbutyrate
    • 2046-17-5
    • Benzenebutanoic acid, methyl ester
    • Methyl benzenebutanoate
    • Methyl gamma-phenylbutyrate
    • FEMA No. 2739
    • Butyric acid, 4-phenyl-, methyl ester
    • UNII-YMR11U800F
    • YMR11U800F
    • EINECS 218-067-1
    • MFCD00043756
    • AI3-34132
    • 4-Phenylbutanoic acid methyl ester
    • 4-phenyl-butyric acid methyl ester
    • Methyl ester of benzenebutanoic acid
    • NSC 133895
    • NSC-133895
    • DTXSID90174421
    • METHYL .GAMMA.-PHENYLBUTYRATE
    • METHYL 4-PHENYLBUTYRATE [FHFI]
    • methyl 4-phenyl butyrate
    • Benzenebutanoic acid,methyl ester
    • Methyl-4-phenylbutyrate
    • methyl-4-phenylbutanoate
    • methyl 3-benzylpropionate
    • SCHEMBL162806
    • CHEMBL5206604
    • DTXCID2096912
    • FEMA 2739
    • 4-phenylbutyric acid methyl ester
    • CHEBI:173827
    • CS-D0496
    • BBL103090
    • LMFA07010955
    • NSC133895
    • STL556900
    • AKOS000348977
    • AS-48588
    • SY239920
    • NS00021830
    • F51620
    • Q27294592
    • 218-067-1

  • Applications

    Methyl 4-Phenylbutyrate (CAS 2046-17-5) is primarily used as an aroma chemical and a synthesis intermediate in the fragrance industry. In perfumery, it serves as a fragrance ingredient that contributes distinctive notes to formulations. In cosmetics and personal care, it is used as a fragrance component in products such as perfumes, hair care, and skin care items. In the flavor industry, it may be evaluated for use as a flavor/aroma additive. In household and cleaning products, it is employed as a fragrance ingredient for air fresheners, detergents, and other scented formulations. In industrial manufacturing, it can function as an intermediate in the synthesis of more complex fragrance compounds and specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 431.63
    methanol 602.78
    isopropanol 264.53
    water 0.71
    ethyl acetate 834.54
    n-propanol 303.36
    acetone 1312.39
    n-butanol 242.77
    acetonitrile 823.3
    DMF 1635.57
    toluene 226.12
    isobutanol 192.36
    1,4-dioxane 1130.14
    methyl acetate 672.53
    THF 1075.26
    2-butanone 807.59
    n-pentanol 225.13
    sec-butanol 233.6
    n-hexane 20.74
    ethylene glycol 136.37
    NMP 1063.72
    cyclohexane 18.24
    DMSO 3043.7
    n-butyl acetate 403.09
    n-octanol 55.28
    chloroform 1935.49
    n-propyl acetate 438.44
    acetic acid 822.74
    dichloromethane 2130.87
    cyclohexanone 805.72
    propylene glycol 164.42
    isopropyl acetate 389.33
    DMAc 1156.01
    2-ethoxyethanol 633.14
    isopentanol 243.62
    n-heptane 7.36
    ethyl formate 326.56
    1,2-dichloroethane 1683.42
    n-hexanol 155.21
    2-methoxyethanol 891.51
    isobutyl acetate 248.53
    tetrachloromethane 145.76
    n-pentyl acetate 164.67
    transcutol 3528.69
    n-heptanol 59.73
    ethylbenzene 125.37
    MIBK 323.16
    2-propoxyethanol 435.78
    tert-butanol 440.2
    MTBE 519.82
    2-butoxyethanol 206.66
    propionic acid 487.0
    o-xylene 139.77
    formic acid 366.17
    diethyl ether 626.14
    m-xylene 138.43
    p-xylene 143.23
    chlorobenzene 458.37
    dimethyl carbonate 343.64
    n-octane 3.09
    formamide 892.14
    cyclopentanone 1108.94
    2-pentanone 575.61
    anisole 474.58
    cyclopentyl methyl ether 467.14
    gamma-butyrolactone 1369.81
    1-methoxy-2-propanol 553.21
    pyridine 877.4
    3-pentanone 493.52
    furfural 1080.03
    n-dodecane 3.1
    diethylene glycol 395.56
    diisopropyl ether 120.11
    tert-amyl alcohol 354.47
    acetylacetone 874.21
    n-hexadecane 3.79
    acetophenone 385.45
    methyl propionate 644.06
    isopentyl acetate 338.08
    trichloroethylene 2842.81
    n-nonanol 53.64
    cyclohexanol 206.23
    benzyl alcohol 284.74
    2-ethylhexanol 101.96
    isooctanol 58.22
    dipropyl ether 173.9
    1,2-dichlorobenzene 460.72
    ethyl lactate 174.91
    propylene carbonate 552.6
    n-methylformamide 772.07
    2-pentanol 166.99
    n-pentane 10.08
    1-propoxy-2-propanol 283.79
    1-methoxy-2-propyl acetate 456.13
    2-(2-methoxypropoxy) propanol 358.01
    mesitylene 84.95
    ε-caprolactone 680.98
    p-cymene 59.68
    epichlorohydrin 1857.68
    1,1,1-trichloroethane 908.34
    2-aminoethanol 270.35
    morpholine-4-carbaldehyde 1111.98
    sulfolane 1751.82
    2,2,4-trimethylpentane 14.84
    2-methyltetrahydrofuran 740.07
    n-hexyl acetate 235.33
    isooctane 10.67
    2-(2-butoxyethoxy)ethanol 514.5
    sec-butyl acetate 289.34
    tert-butyl acetate 502.09
    decalin 23.9
    glycerin 286.88
    diglyme 1031.71
    acrylic acid 477.8
    isopropyl myristate 88.11
    n-butyric acid 518.95
    acetyl acetate 491.39
    di(2-ethylhexyl) phthalate 98.8
    ethyl propionate 376.17
    nitromethane 2281.42
    1,2-diethoxyethane 654.46
    benzonitrile 357.94
    trioctyl phosphate 59.48
    1-bromopropane 530.91
    gamma-valerolactone 1293.35
    n-decanol 39.05
    triethyl phosphate 147.61
    4-methyl-2-pentanol 103.36
    propionitrile 423.62
    vinylene carbonate 508.63
    1,1,2-trichlorotrifluoroethane 1057.95
    DMS 379.3
    cumene 82.39
    2-octanol 38.33
    2-hexanone 407.25
    octyl acetate 109.83
    limonene 87.75
    1,2-dimethoxyethane 940.51
    ethyl orthosilicate 139.42
    tributyl phosphate 107.69
    diacetone alcohol 496.9
    N,N-dimethylaniline 254.89
    acrylonitrile 644.74
    aniline 382.83
    1,3-propanediol 334.83
    bromobenzene 492.53
    dibromomethane 1153.64
    1,1,2,2-tetrachloroethane 2157.33
    2-methyl-cyclohexyl acetate 213.55
    tetrabutyl urea 129.91
    diisobutyl methanol 68.21
    2-phenylethanol 201.95
    styrene 206.65
    dioctyl adipate 174.74
    dimethyl sulfate 630.66
    ethyl butyrate 286.29
    methyl lactate 258.82
    butyl lactate 161.2
    diethyl carbonate 216.13
    propanediol butyl ether 240.99
    triethyl orthoformate 197.6
    p-tert-butyltoluene 58.99
    methyl 4-tert-butylbenzoate 246.29
    morpholine 1332.06
    tert-butylamine 230.67
    n-dodecanol 29.39
    dimethoxymethane 800.78
    ethylene carbonate 430.52
    cyrene 315.38
    2-ethoxyethyl acetate 390.3
    2-ethylhexyl acetate 259.69
    1,2,4-trichlorobenzene 566.24
    4-methylpyridine 738.74
    dibutyl ether 149.7
    2,6-dimethyl-4-heptanol 68.21
    DEF 784.14
    dimethyl isosorbide 549.75
    tetrachloroethylene 1173.0
    eugenol 260.83
    triacetin 355.41
    span 80 236.68
    1,4-butanediol 148.42
    1,1-dichloroethane 1123.94
    2-methyl-1-pentanol 227.04
    methyl formate 484.94
    2-methyl-1-butanol 227.69
    n-decane 5.22
    butyronitrile 356.97
    3,7-dimethyl-1-octanol 86.11
    1-chlorooctane 43.84
    1-chlorotetradecane 17.36
    n-nonane 4.74
    undecane 3.86
    tert-butylcyclohexane 23.72
    cyclooctane 6.51
    cyclopentanol 227.66
    tetrahydropyran 726.55
    tert-amyl methyl ether 334.41
    2,5,8-trioxanonane 671.84
    1-hexene 124.71
    2-isopropoxyethanol 399.25
    2,2,2-trifluoroethanol 286.79
    methyl butyrate 481.42

    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