2-Methylpropyl 3-phenylprop-2-enoate

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  • Identifiers

    CAS number
    122-67-8

    Molecular formula
    C13H16O2

    SMILES
    CC(C)COC(=O)C=CC1=CC=CC=C1

  • Odor profile

    Fragrance
    Sweet 91.41%
    Balsamic 86.68%
    Fruity 83.41%
    Floral 60.76%
    Spicy 56.9%
    Cinnamon 53.45%
    Honey 53.24%
    Cocoa 50.05%
    Rose 44.87%
    Powdery 43.55%

     

    Flavor
    Balsam 39.43%
    Sweet 37.37%
    Floral 35.35%
    Fruity 33.07%
    Honey 26.09%
    Chocolate 25.96%
    Musty 22.37%
    Balsamic 22.09%
    Strawberry 20.75%
    Rose 19.55%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    7.07 (neutral)

    Molecular weight
    204.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    279°C

    Flash point

    • 135.9 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in oils
    • miscible (in ethanol)

  • Synonyms

    • 122-67-8
    • 2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester
    • 2-methylpropyl 3-phenylprop-2-enoate
    • DTXSID2047646
    • MFCD00038289
    • CBDivE_001758
    • CHEMBL3188070
    • IQZUZPKOFSOVET-UHFFFAOYSA-N
    • SY015388
    • DB-041679

  • Applications

    Isobutyl cinnamate (CAS 122-67-8) is an aromatic ester of cinnamic acid and isobutyl alcohol widely employed in the flavor-and-fragrance arena as a sweet, fruity, vanilla-like note and fixative in fine perfumes, soaps, deodorants and scented candles; in food and beverages it serves as a low-threshold flavour enhancer for confectionery, chewing gum, baked goods and dairy desserts; in personal care and coating formulations it is valued as a UV-absorbing building block for sunscreens, an ultraviolet filter in wood varnishes and printing inks, as well as a crystal-coating aid for pharmaceuticals, and an intermediate for the synthesis of functional polymers and other cinnamate-based materials with tailored optical and olfactory properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 734.96
    methanol 661.57
    isopropanol 392.72
    water 0.12
    ethyl acetate 932.92
    n-propanol 452.74
    acetone 904.9
    n-butanol 443.89
    acetonitrile 751.24
    DMF 1219.3
    toluene 360.59
    isobutanol 332.14
    1,4-dioxane 654.43
    methyl acetate 766.68
    THF 981.21
    2-butanone 895.75
    n-pentanol 352.72
    sec-butanol 403.04
    n-hexane 53.1
    ethylene glycol 73.82
    NMP 591.51
    cyclohexane 43.27
    DMSO 727.52
    n-butyl acetate 692.38
    n-octanol 150.87
    chloroform 1701.34
    n-propyl acetate 541.52
    acetic acid 377.03
    dichloromethane 1835.57
    cyclohexanone 741.84
    propylene glycol 158.55
    isopropyl acetate 509.47
    DMAc 1068.69
    2-ethoxyethanol 501.06
    isopentanol 427.85
    n-heptane 25.87
    ethyl formate 406.96
    1,2-dichloroethane 1331.96
    n-hexanol 387.32
    2-methoxyethanol 692.43
    isobutyl acetate 328.64
    tetrachloromethane 90.27
    n-pentyl acetate 253.86
    transcutol 1696.22
    n-heptanol 145.5
    ethylbenzene 234.69
    MIBK 433.93
    2-propoxyethanol 613.94
    tert-butanol 427.72
    MTBE 564.5
    2-butoxyethanol 309.53
    propionic acid 325.63
    o-xylene 198.69
    formic acid 100.45
    diethyl ether 623.53
    m-xylene 235.23
    p-xylene 251.44
    chlorobenzene 483.1
    dimethyl carbonate 261.95
    n-octane 14.79
    formamide 218.51
    cyclopentanone 842.74
    2-pentanone 754.05
    anisole 503.39
    cyclopentyl methyl ether 449.76
    gamma-butyrolactone 804.13
    1-methoxy-2-propanol 584.72
    pyridine 740.38
    3-pentanone 493.29
    furfural 687.47
    n-dodecane 14.37
    diethylene glycol 372.97
    diisopropyl ether 168.62
    tert-amyl alcohol 421.1
    acetylacetone 726.17
    n-hexadecane 16.22
    acetophenone 438.74
    methyl propionate 633.14
    isopentyl acetate 560.12
    trichloroethylene 2208.13
    n-nonanol 136.78
    cyclohexanol 269.97
    benzyl alcohol 337.7
    2-ethylhexanol 239.65
    isooctanol 129.86
    dipropyl ether 260.01
    1,2-dichlorobenzene 448.43
    ethyl lactate 212.04
    propylene carbonate 501.22
    n-methylformamide 440.3
    2-pentanol 328.38
    n-pentane 33.37
    1-propoxy-2-propanol 469.87
    1-methoxy-2-propyl acetate 553.77
    2-(2-methoxypropoxy) propanol 356.09
    mesitylene 124.9
    ε-caprolactone 577.98
    p-cymene 114.62
    epichlorohydrin 1338.02
    1,1,1-trichloroethane 799.02
    2-aminoethanol 206.66
    morpholine-4-carbaldehyde 623.05
    sulfolane 717.61
    2,2,4-trimethylpentane 27.72
    2-methyltetrahydrofuran 723.82
    n-hexyl acetate 374.28
    isooctane 23.8
    2-(2-butoxyethoxy)ethanol 483.41
    sec-butyl acetate 391.14
    tert-butyl acetate 465.5
    decalin 45.22
    glycerin 159.13
    diglyme 833.8
    acrylic acid 259.79
    isopropyl myristate 138.68
    n-butyric acid 549.7
    acetyl acetate 440.87
    di(2-ethylhexyl) phthalate 131.78
    ethyl propionate 458.13
    nitromethane 800.08
    1,2-diethoxyethane 602.68
    benzonitrile 451.04
    trioctyl phosphate 87.25
    1-bromopropane 692.17
    gamma-valerolactone 850.59
    n-decanol 104.96
    triethyl phosphate 155.3
    4-methyl-2-pentanol 203.66
    propionitrile 536.08
    vinylene carbonate 443.32
    1,1,2-trichlorotrifluoroethane 621.23
    DMS 352.14
    cumene 146.61
    2-octanol 99.7
    2-hexanone 529.42
    octyl acetate 177.3
    limonene 165.69
    1,2-dimethoxyethane 756.65
    ethyl orthosilicate 152.79
    tributyl phosphate 125.85
    diacetone alcohol 492.77
    N,N-dimethylaniline 299.74
    acrylonitrile 673.98
    aniline 339.27
    1,3-propanediol 285.54
    bromobenzene 538.67
    dibromomethane 1130.91
    1,1,2,2-tetrachloroethane 1726.22
    2-methyl-cyclohexyl acetate 267.86
    tetrabutyl urea 164.24
    diisobutyl methanol 133.95
    2-phenylethanol 336.32
    styrene 318.5
    dioctyl adipate 208.05
    dimethyl sulfate 307.74
    ethyl butyrate 416.93
    methyl lactate 249.76
    butyl lactate 206.53
    diethyl carbonate 277.34
    propanediol butyl ether 278.73
    triethyl orthoformate 231.78
    p-tert-butyltoluene 108.44
    methyl 4-tert-butylbenzoate 271.15
    morpholine 849.25
    tert-butylamine 264.11
    n-dodecanol 79.6
    dimethoxymethane 684.66
    ethylene carbonate 354.92
    cyrene 250.37
    2-ethoxyethyl acetate 416.04
    2-ethylhexyl acetate 410.64
    1,2,4-trichlorobenzene 511.13
    4-methylpyridine 827.44
    dibutyl ether 244.05
    2,6-dimethyl-4-heptanol 133.95
    DEF 705.09
    dimethyl isosorbide 482.84
    tetrachloroethylene 766.9
    eugenol 288.92
    triacetin 323.3
    span 80 254.68
    1,4-butanediol 144.3
    1,1-dichloroethane 1136.49
    2-methyl-1-pentanol 362.08
    methyl formate 330.02
    2-methyl-1-butanol 381.07
    n-decane 22.31
    butyronitrile 586.28
    3,7-dimethyl-1-octanol 194.97
    1-chlorooctane 130.03
    1-chlorotetradecane 51.06
    n-nonane 21.11
    undecane 17.43
    tert-butylcyclohexane 45.04
    cyclooctane 16.18
    cyclopentanol 242.85
    tetrahydropyran 684.13
    tert-amyl methyl ether 436.87
    2,5,8-trioxanonane 567.2
    1-hexene 296.87
    2-isopropoxyethanol 393.13
    2,2,2-trifluoroethanol 102.91
    methyl butyrate 612.15

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.22 % Category 7A
Rinse-off products applied to the hair with some hand contact
 2.5 %
Category 2
Products applied to the axillae
 0.066 % Category 7B
Leave-on products applied to the hair with some hand contact
 2.5 %
Category 3
Products applied to the face/body using fingertips
 1.3 % Category 8
Products with significant anogenital exposure
 0.11 %
Category 4
Products related to fine fragrance
 1.2 % Category 9
Products with body and hand exposure, primarily rinse off
 2.4 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.32 % Category 10A
Household care products with mostly hand contact
 0.55 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.32 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0.55 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.32 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.11 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.11 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.11 %
Category 6
Products with oral and lip exposure
 0.73 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction