3-Phenylpropyl butyrate

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  • Identifiers

    CAS number
    7402-29-1

    Molecular formula
    C13H18O2

    SMILES
    CCCC(=O)OCCCC1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 92.96%
    Sweet 76.99%
    Floral 73.29%
    Balsamic 54.82%
    Rose 52.69%
    Spicy 46.4%
    Honey 46.31%
    Pineapple 44.53%
    Green 43.92%
    Apricot 43.44%

     

    Flavor
    Fruity 66.41%
    Rose 59.84%
    Floral 56.08%
    Balsam 55.91%
    Honey 49.72%
    Sweet 48.66%
    Pineapple 38.41%
    Apricot 36.31%
    Chocolate 36.27%
    Green 35.41%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.24 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    272°C

    Flash point

    • 126.64 ˚C est.

  • Synonyms

    • 3-Phenylpropyl butyrate
    • 3-Phenylpropyl butanoate
    • 7402-29-1
    • Butanoic acid, 3-phenylpropyl ester
    • Butyric acid, 3-phenylpropyl ester
    • Phenylpropyl butyrate
    • 3-Phenylpropyl N-butyrate
    • OB0R2J7JTU
    • phenylpropyl butanoate
    • Phenylpropyl n-butyrate
    • EINECS 231-005-8
    • UNII-OB0R2J7JTU
    • NSC 55132
    • NSC-55132
    • AI3-06152
    • DTXSID1064663
    • 3-phenyl propyl butyrate
    • 3-phenylprop-1-yl n-butyrate
    • SCHEMBL8817029
    • DTXCID1047609
    • NSC55132
    • AKOS017089945
    • NS00022742
    • Q63408962

  • Applications

    3-Phenylpropyl butyrate (CAS 7402-29-1) is used as a fragrance ingredient and odorant in perfumery and cosmetics, often serving as a fixative or scent booster. It is also employed as an intermediate in the synthesis of other aroma compounds. Additionally, it may appear in household cleaners and laundry formulations to impart fragrance, and can function as a fragrance additive in coatings and inks. In the plastics and polymer sector it can act as a precursor for aroma-related compounds or as a processing-related component in certain polymer systems. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1545.4
    methanol 2402.79
    isopropanol 901.58
    water 0.32
    ethyl acetate 1649.45
    n-propanol 1043.58
    acetone 2798.91
    n-butanol 924.41
    acetonitrile 2409.27
    DMF 2173.31
    toluene 528.56
    isobutanol 711.4
    1,4-dioxane 1924.21
    methyl acetate 1230.0
    THF 1859.63
    2-butanone 1569.96
    n-pentanol 745.53
    sec-butanol 691.69
    n-hexane 125.87
    ethylene glycol 156.87
    NMP 1315.25
    cyclohexane 144.96
    DMSO 3153.34
    n-butyl acetate 1158.2
    n-octanol 271.87
    chloroform 4261.41
    n-propyl acetate 1070.5
    acetic acid 1356.06
    dichloromethane 5217.41
    cyclohexanone 1936.74
    propylene glycol 228.1
    isopropyl acetate 821.33
    DMAc 1332.74
    2-ethoxyethanol 920.05
    isopentanol 752.44
    n-heptane 50.01
    ethyl formate 841.09
    1,2-dichloroethane 3248.06
    n-hexanol 596.3
    2-methoxyethanol 1248.51
    isobutyl acetate 598.38
    tetrachloromethane 322.88
    n-pentyl acetate 528.5
    transcutol 3604.71
    n-heptanol 223.87
    ethylbenzene 328.85
    MIBK 673.44
    2-propoxyethanol 905.95
    tert-butanol 917.91
    MTBE 991.63
    2-butoxyethanol 471.6
    propionic acid 864.21
    o-xylene 282.21
    formic acid 307.9
    diethyl ether 1589.06
    m-xylene 320.75
    p-xylene 391.09
    chlorobenzene 1034.92
    dimethyl carbonate 397.8
    n-octane 26.78
    formamide 579.64
    cyclopentanone 1839.31
    2-pentanone 1326.07
    anisole 721.42
    cyclopentyl methyl ether 883.13
    gamma-butyrolactone 1873.12
    1-methoxy-2-propanol 837.06
    pyridine 1733.27
    3-pentanone 887.5
    furfural 1398.42
    n-dodecane 25.88
    diethylene glycol 590.13
    diisopropyl ether 286.84
    tert-amyl alcohol 702.47
    acetylacetone 1270.68
    n-hexadecane 30.54
    acetophenone 664.65
    methyl propionate 958.86
    isopentyl acetate 844.78
    trichloroethylene 4541.53
    n-nonanol 235.7
    cyclohexanol 690.62
    benzyl alcohol 533.35
    2-ethylhexanol 343.15
    isooctanol 202.4
    dipropyl ether 532.17
    1,2-dichlorobenzene 917.56
    ethyl lactate 327.15
    propylene carbonate 977.94
    n-methylformamide 1062.08
    2-pentanol 565.4
    n-pentane 67.88
    1-propoxy-2-propanol 638.54
    1-methoxy-2-propyl acetate 729.61
    2-(2-methoxypropoxy) propanol 498.83
    mesitylene 201.78
    ε-caprolactone 1335.65
    p-cymene 158.81
    epichlorohydrin 2411.58
    1,1,1-trichloroethane 1743.64
    2-aminoethanol 394.7
    morpholine-4-carbaldehyde 1266.79
    sulfolane 1991.84
    2,2,4-trimethylpentane 43.73
    2-methyltetrahydrofuran 1350.29
    n-hexyl acetate 720.38
    isooctane 35.64
    2-(2-butoxyethoxy)ethanol 753.1
    sec-butyl acetate 601.76
    tert-butyl acetate 755.01
    decalin 91.24
    glycerin 289.01
    diglyme 1448.66
    acrylic acid 675.99
    isopropyl myristate 250.49
    n-butyric acid 1276.85
    acetyl acetate 811.34
    di(2-ethylhexyl) phthalate 214.86
    ethyl propionate 767.26
    nitromethane 2560.37
    1,2-diethoxyethane 1194.87
    benzonitrile 821.92
    trioctyl phosphate 153.13
    1-bromopropane 1553.55
    gamma-valerolactone 1861.05
    n-decanol 169.8
    triethyl phosphate 262.94
    4-methyl-2-pentanol 276.13
    propionitrile 1252.08
    vinylene carbonate 927.22
    1,1,2-trichlorotrifluoroethane 1220.36
    DMS 596.43
    cumene 206.7
    2-octanol 173.1
    2-hexanone 1029.4
    octyl acetate 317.14
    limonene 243.33
    1,2-dimethoxyethane 1645.68
    ethyl orthosilicate 247.44
    tributyl phosphate 231.88
    diacetone alcohol 664.19
    N,N-dimethylaniline 409.62
    acrylonitrile 1496.88
    aniline 673.35
    1,3-propanediol 591.96
    bromobenzene 1209.01
    dibromomethane 3195.56
    1,1,2,2-tetrachloroethane 3550.35
    2-methyl-cyclohexyl acetate 445.59
    tetrabutyl urea 296.63
    diisobutyl methanol 186.27
    2-phenylethanol 443.56
    styrene 514.93
    dioctyl adipate 362.6
    dimethyl sulfate 593.39
    ethyl butyrate 683.84
    methyl lactate 350.07
    butyl lactate 390.53
    diethyl carbonate 458.94
    propanediol butyl ether 459.95
    triethyl orthoformate 404.55
    p-tert-butyltoluene 145.05
    methyl 4-tert-butylbenzoate 425.53
    morpholine 2068.31
    tert-butylamine 549.09
    n-dodecanol 128.86
    dimethoxymethane 1149.06
    ethylene carbonate 792.36
    cyrene 409.65
    2-ethoxyethyl acetate 711.91
    2-ethylhexyl acetate 616.02
    1,2,4-trichlorobenzene 934.04
    4-methylpyridine 1561.72
    dibutyl ether 556.97
    2,6-dimethyl-4-heptanol 186.27
    DEF 1355.12
    dimethyl isosorbide 763.84
    tetrachloroethylene 2014.72
    eugenol 453.83
    triacetin 631.31
    span 80 419.06
    1,4-butanediol 296.55
    1,1-dichloroethane 2540.15
    2-methyl-1-pentanol 607.14
    methyl formate 773.01
    2-methyl-1-butanol 689.06
    n-decane 43.62
    butyronitrile 1365.94
    3,7-dimethyl-1-octanol 274.21
    1-chlorooctane 246.4
    1-chlorotetradecane 89.01
    n-nonane 41.78
    undecane 32.5
    tert-butylcyclohexane 79.26
    cyclooctane 37.53
    cyclopentanol 647.04
    tetrahydropyran 1850.39
    tert-amyl methyl ether 603.91
    2,5,8-trioxanonane 893.02
    1-hexene 642.6
    2-isopropoxyethanol 638.11
    2,2,2-trifluoroethanol 320.07
    methyl butyrate 1175.71

    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