Butanoic acid, 3-methyl-, 1-phenylethyl ester

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  • Identifiers

    CAS number
    56961-73-0

    Molecular formula
    C13H18O2

    SMILES
    CC(C)CC(=O)OC(C)C1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 91.28%
    Floral 71.65%
    Herbal 63.37%
    Sweet 54.57%
    Green 48.43%
    Apple 48.04%
    Jasmin 42.19%
    Balsamic 41.16%
    Rose 38.72%
    Berry 37.88%

     

    Flavor
    Fruity 75.05%
    Sweet 68.5%
    Green 64.68%
    Floral 46.28%
    Tropical 43.47%
    Herbal 43.4%
    Bitter 38.93%
    Rose 34.04%
    Fresh 31.26%
    Fruit 29.01%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.68 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    252°C

    Flash point

    • 111.72 ˚C est.

  • Synonyms

    • 56961-73-0
    • 1-phenylethyl 3-methylbutanoate
    • Butanoic acid, 3-methyl-, 1-phenylethyl ester
    • 1-Phenylethyl isovalerate
    • EINECS 260-474-1
    • DTXSID10866598
    • STYRALLYL ISOVALERATE
    • SCHEMBL872826
    • DTXCID60814867
    • WYWVAOQKWGNZHN-UHFFFAOYSA-N
    • 1-PHENYLETHYL 3-METHYLBUTYRATE
    • DB-250475
    • NS00054407

  • Applications

    Butanoic acid, 3-methyl-, 1-phenylethyl ester (CAS 56961-73-0) is chiefly used as a fragrance ingredient and aroma chemical in perfumery and personal care, contributing a floral-woody note with fruity hints that suit many modern compositions. It is also evaluated for use in flavor formulations to impart subtle fruity or bouquet notes in beverages and confections. In addition, it can serve as an intermediate in the synthesis of other aroma compounds and fragrances in industrial manufacturing. It may appear in household products and cleaning formulations as an odorant component, and can be used in cosmetic formulations where fragrance consistency is important. Overall, its application is driven by formulation needs and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2192.18
    methanol 2709.7
    isopropanol 1796.16
    water 2.41
    ethyl acetate 1069.38
    n-propanol 1587.52
    acetone 2270.25
    n-butanol 1511.51
    acetonitrile 1855.15
    DMF 2302.24
    toluene 466.55
    isobutanol 1323.43
    1,4-dioxane 2189.09
    methyl acetate 906.04
    THF 2487.8
    2-butanone 1254.0
    n-pentanol 971.2
    sec-butanol 1346.87
    n-hexane 309.12
    ethylene glycol 261.14
    NMP 1556.15
    cyclohexane 425.56
    DMSO 1662.63
    n-butyl acetate 987.08
    n-octanol 480.06
    chloroform 4364.76
    n-propyl acetate 650.52
    acetic acid 1838.16
    dichloromethane 3065.56
    cyclohexanone 2210.48
    propylene glycol 474.63
    isopropyl acetate 619.04
    DMAc 1288.89
    2-ethoxyethanol 698.15
    isopentanol 1090.63
    n-heptane 107.0
    ethyl formate 788.97
    1,2-dichloroethane 2013.01
    n-hexanol 1106.94
    2-methoxyethanol 1376.31
    isobutyl acetate 430.28
    tetrachloromethane 349.99
    n-pentyl acetate 459.31
    transcutol 2225.59
    n-heptanol 387.37
    ethylbenzene 333.26
    MIBK 610.21
    2-propoxyethanol 1150.15
    tert-butanol 1554.62
    MTBE 1058.2
    2-butoxyethanol 526.55
    propionic acid 1082.94
    o-xylene 293.26
    formic acid 428.11
    diethyl ether 1303.95
    m-xylene 307.72
    p-xylene 456.02
    chlorobenzene 970.39
    dimethyl carbonate 336.2
    n-octane 50.97
    formamide 561.75
    cyclopentanone 1897.84
    2-pentanone 1112.93
    anisole 627.1
    cyclopentyl methyl ether 1006.34
    gamma-butyrolactone 1881.36
    1-methoxy-2-propanol 976.57
    pyridine 1521.66
    3-pentanone 765.63
    furfural 1364.56
    n-dodecane 43.01
    diethylene glycol 675.43
    diisopropyl ether 323.48
    tert-amyl alcohol 1117.46
    acetylacetone 931.49
    n-hexadecane 50.29
    acetophenone 543.16
    methyl propionate 709.94
    isopentyl acetate 796.46
    trichloroethylene 3352.31
    n-nonanol 386.6
    cyclohexanol 1258.22
    benzyl alcohol 537.12
    2-ethylhexanol 503.87
    isooctanol 303.46
    dipropyl ether 574.33
    1,2-dichlorobenzene 829.72
    ethyl lactate 291.96
    propylene carbonate 1103.48
    n-methylformamide 932.67
    2-pentanol 958.51
    n-pentane 203.1
    1-propoxy-2-propanol 768.95
    1-methoxy-2-propyl acetate 620.44
    2-(2-methoxypropoxy) propanol 496.9
    mesitylene 206.47
    ε-caprolactone 1408.8
    p-cymene 182.16
    epichlorohydrin 1993.06
    1,1,1-trichloroethane 1571.4
    2-aminoethanol 651.33
    morpholine-4-carbaldehyde 1269.42
    sulfolane 1773.29
    2,2,4-trimethylpentane 74.83
    2-methyltetrahydrofuran 1601.3
    n-hexyl acetate 780.77
    isooctane 61.52
    2-(2-butoxyethoxy)ethanol 736.95
    sec-butyl acetate 415.52
    tert-butyl acetate 610.27
    decalin 133.21
    glycerin 464.56
    diglyme 1151.05
    acrylic acid 846.69
    isopropyl myristate 269.06
    n-butyric acid 1541.19
    acetyl acetate 615.95
    di(2-ethylhexyl) phthalate 251.55
    ethyl propionate 512.93
    nitromethane 1879.83
    1,2-diethoxyethane 778.21
    benzonitrile 784.04
    trioctyl phosphate 191.94
    1-bromopropane 1247.14
    gamma-valerolactone 1931.38
    n-decanol 272.09
    triethyl phosphate 234.58
    4-methyl-2-pentanol 407.78
    propionitrile 1159.25
    vinylene carbonate 1041.84
    1,1,2-trichlorotrifluoroethane 1209.51
    DMS 495.27
    cumene 227.41
    2-octanol 291.25
    2-hexanone 825.25
    octyl acetate 374.23
    limonene 294.52
    1,2-dimethoxyethane 1369.92
    ethyl orthosilicate 225.12
    tributyl phosphate 253.96
    diacetone alcohol 657.44
    N,N-dimethylaniline 389.19
    acrylonitrile 1117.66
    aniline 648.5
    1,3-propanediol 931.68
    bromobenzene 1021.95
    dibromomethane 2244.35
    1,1,2,2-tetrachloroethane 3028.61
    2-methyl-cyclohexyl acetate 432.24
    tetrabutyl urea 320.05
    diisobutyl methanol 252.33
    2-phenylethanol 565.13
    styrene 438.06
    dioctyl adipate 382.87
    dimethyl sulfate 468.09
    ethyl butyrate 527.59
    methyl lactate 370.33
    butyl lactate 382.31
    diethyl carbonate 372.87
    propanediol butyl ether 578.59
    triethyl orthoformate 351.32
    p-tert-butyltoluene 172.11
    methyl 4-tert-butylbenzoate 432.54
    morpholine 2380.37
    tert-butylamine 976.87
    n-dodecanol 200.47
    dimethoxymethane 1008.7
    ethylene carbonate 948.46
    cyrene 423.01
    2-ethoxyethyl acetate 528.91
    2-ethylhexyl acetate 565.57
    1,2,4-trichlorobenzene 895.03
    4-methylpyridine 1350.42
    dibutyl ether 555.21
    2,6-dimethyl-4-heptanol 252.33
    DEF 1074.1
    dimethyl isosorbide 743.57
    tetrachloroethylene 1656.27
    eugenol 428.28
    triacetin 533.72
    span 80 486.28
    1,4-butanediol 390.89
    1,1-dichloroethane 2094.03
    2-methyl-1-pentanol 765.22
    methyl formate 755.67
    2-methyl-1-butanol 1071.08
    n-decane 77.06
    butyronitrile 1444.48
    3,7-dimethyl-1-octanol 397.24
    1-chlorooctane 338.71
    1-chlorotetradecane 123.47
    n-nonane 81.99
    undecane 55.08
    tert-butylcyclohexane 117.24
    cyclooctane 91.7
    cyclopentanol 1143.9
    tetrahydropyran 2326.43
    tert-amyl methyl ether 632.98
    2,5,8-trioxanonane 767.37
    1-hexene 874.18
    2-isopropoxyethanol 512.13
    2,2,2-trifluoroethanol 484.4
    methyl butyrate 822.56

    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