3-Phenylallyl 2-methylbutyrate

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  • Identifiers

    CAS number
    67883-77-6

    Molecular formula
    C14H18O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 91.69%
    Sweet 75.6%
    Floral 70.82%
    Balsamic 65.67%
    Green 62.44%
    Tropical 59.18%
    Spicy 54.5%
    Apple 52.15%
    Pineapple 45.56%
    Rose 43.19%

     

    Flavor
    Green 49.74%
    Floral 47.02%
    Fruity 39.63%
    Rose 35.22%
    Balsam 34.62%
    Waxy 33.73%
    Sweet 33.57%
    Leaf 30.26%
    Honey 27.9%
    Tropical 27.63%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.16 (neutral)

    Molecular weight
    218.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    291°C

    Flash point

    • 139.72 ˚C est.

  • Synonyms

    • Cinnamyl 2-methylbutyrate
    • 3-Phenylallyl 2-methylbutyrate
    • EINECS 267-552-4
    • Butanoic acid, 2-methyl-, 3-phenyl-2-propenyl ester
    • [(E)-3-phenylprop-2-enyl] 2-methylbutanoate
    • ((E)-3-phenylprop-2-enyl) 2-methylbutanoate
    • RefChem:281785
    • 267-552-4
    • 67883-77-6
    • NS00053284
    • 67883-77-6

  • Applications

    3-Phenylallyl 2-methylbutyrate (CAS 67883-77-6) is typically employed as an odorant and fragrance ingredient in perfumery, often serving as a fixative to help extend scent and providing floral- and fruit-like notes. It is also used as an intermediate in fragrance chemistry and may appear in cosmetics and personal-care formulations as a fragrance additive. In household products, it can contribute pleasant aromas in cleaners and air fresheners. In coatings and inks, it may be used to impart or enhance fragrance cues in the final products. In industrial manufacturing, the ester can be evaluated as a specialty intermediate for synthesis of more complex fragrance compounds, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 856.72
    methanol 1065.32
    isopropanol 548.45
    water 0.45
    ethyl acetate 1845.15
    n-propanol 676.64
    acetone 1765.08
    n-butanol 615.33
    acetonitrile 1906.54
    DMF 1417.34
    toluene 721.83
    isobutanol 510.29
    1,4-dioxane 1598.51
    methyl acetate 1447.5
    THF 1391.73
    2-butanone 1509.94
    n-pentanol 554.45
    sec-butanol 623.88
    n-hexane 117.27
    ethylene glycol 67.85
    NMP 943.65
    cyclohexane 137.01
    DMSO 1432.32
    n-butyl acetate 1135.42
    n-octanol 229.87
    chloroform 4135.59
    n-propyl acetate 1132.45
    acetic acid 853.09
    dichloromethane 5122.93
    cyclohexanone 1519.35
    propylene glycol 130.42
    isopropyl acetate 876.07
    DMAc 1304.73
    2-ethoxyethanol 810.47
    isopentanol 615.67
    n-heptane 43.06
    ethyl formate 737.25
    1,2-dichloroethane 3171.03
    n-hexanol 451.05
    2-methoxyethanol 871.38
    isobutyl acetate 626.15
    tetrachloromethane 357.32
    n-pentyl acetate 544.5
    transcutol 3419.6
    n-heptanol 217.92
    ethylbenzene 406.95
    MIBK 661.34
    2-propoxyethanol 734.33
    tert-butanol 720.95
    MTBE 1070.93
    2-butoxyethanol 439.61
    propionic acid 634.32
    o-xylene 364.96
    formic acid 204.53
    diethyl ether 1582.8
    m-xylene 390.87
    p-xylene 477.67
    chlorobenzene 1101.13
    dimethyl carbonate 424.26
    n-octane 25.67
    formamide 504.81
    cyclopentanone 1512.91
    2-pentanone 1207.85
    anisole 859.33
    cyclopentyl methyl ether 746.85
    gamma-butyrolactone 1591.29
    1-methoxy-2-propanol 654.06
    pyridine 1561.92
    3-pentanone 986.07
    furfural 1275.65
    n-dodecane 22.54
    diethylene glycol 386.07
    diisopropyl ether 322.0
    tert-amyl alcohol 719.91
    acetylacetone 1167.64
    n-hexadecane 26.74
    acetophenone 775.39
    methyl propionate 1050.8
    isopentyl acetate 892.35
    trichloroethylene 4909.92
    n-nonanol 206.3
    cyclohexanol 514.46
    benzyl alcohol 508.67
    2-ethylhexanol 306.67
    isooctanol 203.5
    dipropyl ether 443.35
    1,2-dichlorobenzene 972.33
    ethyl lactate 313.24
    propylene carbonate 880.79
    n-methylformamide 767.8
    2-pentanol 498.84
    n-pentane 72.63
    1-propoxy-2-propanol 547.73
    1-methoxy-2-propyl acetate 712.41
    2-(2-methoxypropoxy) propanol 473.36
    mesitylene 229.45
    ε-caprolactone 1223.3
    p-cymene 174.52
    epichlorohydrin 2261.62
    1,1,1-trichloroethane 1943.27
    2-aminoethanol 224.4
    morpholine-4-carbaldehyde 1006.59
    sulfolane 1414.12
    2,2,4-trimethylpentane 54.6
    2-methyltetrahydrofuran 1105.02
    n-hexyl acetate 680.55
    isooctane 45.67
    2-(2-butoxyethoxy)ethanol 709.82
    sec-butyl acetate 710.0
    tert-butyl acetate 762.07
    decalin 90.52
    glycerin 161.27
    diglyme 1343.25
    acrylic acid 504.17
    isopropyl myristate 234.96
    n-butyric acid 958.25
    acetyl acetate 833.59
    di(2-ethylhexyl) phthalate 196.09
    ethyl propionate 876.9
    nitromethane 1935.06
    1,2-diethoxyethane 1301.45
    benzonitrile 804.96
    trioctyl phosphate 136.66
    1-bromopropane 1531.03
    gamma-valerolactone 1519.79
    n-decanol 150.16
    triethyl phosphate 265.76
    4-methyl-2-pentanol 286.26
    propionitrile 1174.42
    vinylene carbonate 846.14
    1,1,2-trichlorotrifluoroethane 991.82
    DMS 587.43
    cumene 248.57
    2-octanol 174.3
    2-hexanone 952.3
    octyl acetate 302.54
    limonene 236.77
    1,2-dimethoxyethane 1329.54
    ethyl orthosilicate 255.74
    tributyl phosphate 209.21
    diacetone alcohol 627.71
    N,N-dimethylaniline 452.71
    acrylonitrile 1324.19
    aniline 651.46
    1,3-propanediol 383.32
    bromobenzene 1306.63
    dibromomethane 3066.87
    1,1,2,2-tetrachloroethane 3361.51
    2-methyl-cyclohexyl acetate 439.18
    tetrabutyl urea 251.58
    diisobutyl methanol 173.11
    2-phenylethanol 442.47
    styrene 594.27
    dioctyl adipate 322.17
    dimethyl sulfate 551.16
    ethyl butyrate 728.63
    methyl lactate 293.47
    butyl lactate 367.45
    diethyl carbonate 498.18
    propanediol butyl ether 385.19
    triethyl orthoformate 395.55
    p-tert-butyltoluene 152.03
    methyl 4-tert-butylbenzoate 419.03
    morpholine 1548.94
    tert-butylamine 475.41
    n-dodecanol 113.23
    dimethoxymethane 1043.18
    ethylene carbonate 716.68
    cyrene 389.42
    2-ethoxyethyl acetate 795.53
    2-ethylhexyl acetate 662.12
    1,2,4-trichlorobenzene 980.38
    4-methylpyridine 1560.29
    dibutyl ether 473.68
    2,6-dimethyl-4-heptanol 173.11
    DEF 1212.69
    dimethyl isosorbide 754.41
    tetrachloroethylene 1913.21
    eugenol 453.62
    triacetin 583.9
    span 80 358.11
    1,4-butanediol 205.22
    1,1-dichloroethane 2698.17
    2-methyl-1-pentanol 582.81
    methyl formate 590.96
    2-methyl-1-butanol 605.84
    n-decane 36.68
    butyronitrile 1092.46
    3,7-dimethyl-1-octanol 252.03
    1-chlorooctane 216.49
    1-chlorotetradecane 80.42
    n-nonane 34.37
    undecane 27.93
    tert-butylcyclohexane 83.59
    cyclooctane 39.59
    cyclopentanol 414.95
    tetrahydropyran 1457.46
    tert-amyl methyl ether 703.49
    2,5,8-trioxanonane 795.38
    1-hexene 497.36
    2-isopropoxyethanol 597.54
    2,2,2-trifluoroethanol 255.17
    methyl butyrate 1269.5

    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