3-Phenylpropionic acid, 3-methylbutyl ester

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C14H20O2

    SMILES
    CC(C)CCOC(=O)CCC1=CC=CC=C1

  • Odor profile

    Fruity 90.56%
    Sweet 81.36%
    Floral 68.31%
    Balsamic 60.61%
    Rose 57.42%
    Honey 49.86%
    Apricot 47.15%
    Apple 43.84%
    Pineapple 41.04%
    Green 39.54%

    Scent© AI

  • Properties

    XLogP3-AA
    4.1

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    281°C

    Flash point est.
    127.46 ˚C

  • Synonyms

    • 3-Phenylpropionic acid, 3-methylbutyl ester
    • isoamyl 3-phenylpropanoate
    • Isovaleryl-3-phenyl-propionate
    • 3-Methylbutyl benzenepropanoate
    • SCHEMBL4955881
    • WDHICFSUJDFSIU-UHFFFAOYSA-N
    • DTXSID401031581
    • AKOS017172230
    • 537005-66-6
    • 3-phenyl-propanoic acid 3-methylbutyl ester
    • Q65224927

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2022.07
    methanol 2202.16
    isopropanol 1020.0
    water 0.4
    ethyl acetate 2146.7
    n-propanol 1179.88
    acetone 2140.0
    n-butanol 976.24
    acetonitrile 1963.26
    DMF 1497.64
    toluene 487.99
    isobutanol 689.11
    1,4-dioxane 2095.29
    methyl acetate 1342.59
    THF 1898.28
    2-butanone 1484.79
    n-pentanol 623.2
    sec-butanol 728.04
    n-hexane 57.77
    ethylene glycol 127.39
    NMP 910.32
    cyclohexane 108.83
    DMSO 1735.8
    n-butyl acetate 1093.5
    n-octanol 161.68
    chloroform 3864.38
    n-propyl acetate 921.91
    acetic acid 1118.15
    dichloromethane 4153.4
    cyclohexanone 1643.45
    propylene glycol 250.28
    isopropyl acetate 964.17
    DMAc 1286.36
    2-ethoxyethanol 846.71
    isopentanol 735.72
    n-heptane 25.5
    ethyl formate 853.96
    1,2-dichloroethane 2580.98
    n-hexanol 541.57
    2-methoxyethanol 1403.49
    isobutyl acetate 521.94
    tetrachloromethane 234.68
    n-pentyl acetate 380.12
    transcutol 3556.13
    n-heptanol 169.77
    ethylbenzene 261.92
    MIBK 594.61
    2-propoxyethanol 948.0
    tert-butanol 890.26
    MTBE 970.89
    2-butoxyethanol 403.03
    propionic acid 763.4
    o-xylene 262.38
    formic acid 274.41
    diethyl ether 1495.61
    m-xylene 293.53
    p-xylene 345.16
    chlorobenzene 879.92
    dimethyl carbonate 345.24
    n-octane 10.69
    formamide 593.65
    cyclopentanone 1500.21
    2-pentanone 1212.99
    anisole 658.68
    cyclopentyl methyl ether 801.59
    gamma-butyrolactone 1621.73
    1-methoxy-2-propanol 958.32
    pyridine 1645.05
    3-pentanone 817.7
    furfural 1283.52
    n-dodecane 11.27
    diethylene glycol 579.81
    diisopropyl ether 260.76
    tert-amyl alcohol 628.19
    acetylacetone 1273.23
    n-hexadecane 13.31
    acetophenone 571.36
    methyl propionate 1068.87
    isopentyl acetate 824.31
    trichloroethylene 4223.64
    n-nonanol 145.58
    cyclohexanol 624.36
    benzyl alcohol 468.24
    2-ethylhexanol 303.36
    isooctanol 149.36
    dipropyl ether 428.04
    1,2-dichlorobenzene 760.56
    ethyl lactate 277.19
    propylene carbonate 938.89
    n-methylformamide 818.87
    2-pentanol 529.14
    n-pentane 35.45
    1-propoxy-2-propanol 630.19
    1-methoxy-2-propyl acetate 814.09
    2-(2-methoxypropoxy) propanol 478.33
    mesitylene 163.83
    ε-caprolactone 1330.22
    p-cymene 133.25
    epichlorohydrin 2470.35
    1,1,1-trichloroethane 1620.9
    2-aminoethanol 425.99
    morpholine-4-carbaldehyde 1157.55
    sulfolane 1385.68
    2,2,4-trimethylpentane 28.31
    2-methyltetrahydrofuran 1434.82
    n-hexyl acetate 508.79
    isooctane 22.65
    2-(2-butoxyethoxy)ethanol 706.41
    sec-butyl acetate 589.6
    tert-butyl acetate 752.13
    decalin 57.16
    glycerin 271.01
    diglyme 1491.93
    acrylic acid 533.07
    isopropyl myristate 183.03
    n-butyric acid 1331.28
    acetyl acetate 971.28
    di(2-ethylhexyl) phthalate 182.02
    ethyl propionate 748.4
    nitromethane 2103.14
    1,2-diethoxyethane 1121.21
    benzonitrile 686.8
    trioctyl phosphate 115.2
    1-bromopropane 1158.75
    gamma-valerolactone 1857.66
    n-decanol 104.91
    triethyl phosphate 227.26
    4-methyl-2-pentanol 265.37
    propionitrile 1024.96
    vinylene carbonate 844.92
    1,1,2-trichlorotrifluoroethane 1097.84
    DMS 508.87
    cumene 162.7
    2-octanol 108.99
    2-hexanone 798.9
    octyl acetate 225.28
    limonene 210.38
    1,2-dimethoxyethane 1547.54
    ethyl orthosilicate 216.53
    tributyl phosphate 179.31
    diacetone alcohol 665.59
    N,N-dimethylaniline 334.88
    acrylonitrile 1100.7
    aniline 610.01
    1,3-propanediol 659.37
    bromobenzene 958.55
    dibromomethane 2343.56
    1,1,2,2-tetrachloroethane 3156.69
    2-methyl-cyclohexyl acetate 406.65
    tetrabutyl urea 206.35
    diisobutyl methanol 158.48
    2-phenylethanol 433.42
    styrene 379.5
    dioctyl adipate 307.06
    dimethyl sulfate 450.02
    ethyl butyrate 698.41
    methyl lactate 331.82
    butyl lactate 297.06
    diethyl carbonate 430.3
    propanediol butyl ether 348.4
    triethyl orthoformate 373.06
    p-tert-butyltoluene 122.56
    methyl 4-tert-butylbenzoate 357.74
    morpholine 2546.2
    tert-butylamine 498.46
    n-dodecanol 78.89
    dimethoxymethane 1072.18
    ethylene carbonate 792.33
    cyrene 351.69
    2-ethoxyethyl acetate 656.01
    2-ethylhexyl acetate 586.81
    1,2,4-trichlorobenzene 857.52
    4-methylpyridine 1434.13
    dibutyl ether 350.93
    2,6-dimethyl-4-heptanol 158.48
    DEF 1202.95
    dimethyl isosorbide 726.26
    tetrachloroethylene 1744.65
    eugenol 364.15
    triacetin 531.24
    span 80 371.38
    1,4-butanediol 232.42
    1,1-dichloroethane 2276.59
    2-methyl-1-pentanol 509.98
    methyl formate 540.16
    2-methyl-1-butanol 613.4
    n-decane 18.58
    butyronitrile 1131.07
    3,7-dimethyl-1-octanol 206.14
    1-chlorooctane 128.44
    1-chlorotetradecane 48.79
    n-nonane 16.82
    undecane 13.87
    tert-butylcyclohexane 49.17
    cyclooctane 24.77
    cyclopentanol 531.95
    tetrahydropyran 1985.13
    tert-amyl methyl ether 541.53
    2,5,8-trioxanonane 900.57
    1-hexene 387.77
    2-isopropoxyethanol 574.86
    2,2,2-trifluoroethanol 261.07
    methyl butyrate 1081.3

    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

Botanical

Name CAS Botanical Proportion
Vassoura (Brazil) 3 Baccharis dracunculifolia DC., fam. Asteraceae (Compositae) 0.4%