2-Methylbutyl 3-phenyl-2-propenoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    4654-29-9

    Molecular formula
    C14H18O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 83.86%
    Sweet 83.58%
    Balsamic 82.87%
    Floral 64.73%
    Spicy 48.74%
    Cocoa 45.82%
    Honey 44.5%
    Cinnamon 40.97%
    Rose 40.15%
    Berry 38.59%

     

    Flavor
    Balsam 35.82%
    Floral 34.2%
    Green 29.69%
    Fruity 28.76%
    Sweet 28.17%
    Chocolate 23.85%
    Orchid 23.61%
    Amber 23.23%
    Honey 23.18%
    Musty 22.85%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.01 (neutral)

    Molecular weight
    218.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    292°C

    Flash point

    • 139.31 ˚C est.

  • Synonyms

    • 4654-29-9
    • RefChem:263778
    • 2-Methylbutyl 3-phenyl-2-propenoate
    • SCHEMBL27993557
    • DTXSID00863430
    • SEGJDCGIQJESDC-UHFFFAOYSA-N
    • 2-methylbutyl 3-phenylprop-2-enoate
    • DB-251605
    • 4654-29-9

  • Applications

    2-Methylbutyl 3-phenyl-2-propenoate (CAS 4654-29-9) is principally used in fragrance applications as a fragrance ingredient and odorant, providing vanilla- and balsamic-style notes and often serving as a mild fixative in perfumery formulations. In cosmetics and personal care, it is employed as a scent component in perfumes, lotions, and other personal care products. It is also used in household products such as air fresheners and cleaners to impart a defined aroma profile. In coatings and inks, it may be formulated as a fragrance additive to provide or control odor in finishes and printing inks. Additionally, as an ester of cinnamic acid, it may be evaluated as an intermediate in fragrance synthesis, contributing to aroma-building blocks. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1515.15
    methanol 1300.69
    isopropanol 658.85
    water 0.09
    ethyl acetate 2222.82
    n-propanol 940.66
    acetone 1419.38
    n-butanol 747.25
    acetonitrile 1507.96
    DMF 1490.23
    toluene 696.74
    isobutanol 564.28
    1,4-dioxane 1260.62
    methyl acetate 1556.96
    THF 1274.99
    2-butanone 1735.45
    n-pentanol 486.99
    sec-butanol 714.65
    n-hexane 41.08
    ethylene glycol 76.9
    NMP 678.78
    cyclohexane 57.29
    DMSO 1059.84
    n-butyl acetate 970.45
    n-octanol 137.06
    chloroform 2940.93
    n-propyl acetate 916.22
    acetic acid 567.22
    dichloromethane 3546.23
    cyclohexanone 1200.29
    propylene glycol 188.7
    isopropyl acetate 931.29
    DMAc 1489.67
    2-ethoxyethanol 746.86
    isopentanol 577.15
    n-heptane 19.32
    ethyl formate 623.82
    1,2-dichloroethane 2538.78
    n-hexanol 458.18
    2-methoxyethanol 1147.27
    isobutyl acetate 465.65
    tetrachloromethane 139.79
    n-pentyl acetate 336.94
    transcutol 2761.31
    n-heptanol 144.61
    ethylbenzene 327.47
    MIBK 601.05
    2-propoxyethanol 841.43
    tert-butanol 593.49
    MTBE 925.18
    2-butoxyethanol 348.85
    propionic acid 532.75
    o-xylene 293.65
    formic acid 143.4
    diethyl ether 1389.71
    m-xylene 329.57
    p-xylene 342.79
    chlorobenzene 827.57
    dimethyl carbonate 371.0
    n-octane 9.85
    formamide 419.99
    cyclopentanone 1187.84
    2-pentanone 1239.86
    anisole 745.23
    cyclopentyl methyl ether 647.82
    gamma-butyrolactone 1149.02
    1-methoxy-2-propanol 862.55
    pyridine 1722.14
    3-pentanone 910.92
    furfural 975.72
    n-dodecane 10.17
    diethylene glycol 429.83
    diisopropyl ether 239.81
    tert-amyl alcohol 607.15
    acetylacetone 1153.48
    n-hexadecane 11.85
    acetophenone 636.96
    methyl propionate 1240.33
    isopentyl acetate 783.34
    trichloroethylene 4082.72
    n-nonanol 127.55
    cyclohexanol 419.23
    benzyl alcohol 480.45
    2-ethylhexanol 271.7
    isooctanol 130.79
    dipropyl ether 336.6
    1,2-dichlorobenzene 683.88
    ethyl lactate 255.08
    propylene carbonate 669.75
    n-methylformamide 708.36
    2-pentanol 469.01
    n-pentane 30.69
    1-propoxy-2-propanol 577.95
    1-methoxy-2-propyl acetate 801.63
    2-(2-methoxypropoxy) propanol 416.38
    mesitylene 156.83
    ε-caprolactone 975.86
    p-cymene 125.59
    epichlorohydrin 2320.28
    1,1,1-trichloroethane 1363.9
    2-aminoethanol 300.75
    morpholine-4-carbaldehyde 816.6
    sulfolane 947.82
    2,2,4-trimethylpentane 27.3
    2-methyltetrahydrofuran 1147.04
    n-hexyl acetate 454.97
    isooctane 21.53
    2-(2-butoxyethoxy)ethanol 599.99
    sec-butyl acetate 645.68
    tert-butyl acetate 738.95
    decalin 45.01
    glycerin 177.49
    diglyme 1158.51
    acrylic acid 389.05
    isopropyl myristate 159.24
    n-butyric acid 921.84
    acetyl acetate 775.71
    di(2-ethylhexyl) phthalate 143.49
    ethyl propionate 794.13
    nitromethane 1423.9
    1,2-diethoxyethane 1029.24
    benzonitrile 652.3
    trioctyl phosphate 88.15
    1-bromopropane 1240.64
    gamma-valerolactone 1301.34
    n-decanol 95.3
    triethyl phosphate 190.23
    4-methyl-2-pentanol 242.77
    propionitrile 992.61
    vinylene carbonate 611.82
    1,1,2-trichlorotrifluoroethane 802.47
    DMS 493.6
    cumene 172.34
    2-octanol 101.02
    2-hexanone 761.59
    octyl acetate 195.82
    limonene 184.2
    1,2-dimethoxyethane 1136.59
    ethyl orthosilicate 178.95
    tributyl phosphate 138.0
    diacetone alcohol 668.17
    N,N-dimethylaniline 360.13
    acrylonitrile 1145.92
    aniline 600.21
    1,3-propanediol 450.7
    bromobenzene 961.04
    dibromomethane 2092.08
    1,1,2,2-tetrachloroethane 2924.6
    2-methyl-cyclohexyl acetate 332.8
    tetrabutyl urea 170.24
    diisobutyl methanol 145.38
    2-phenylethanol 442.58
    styrene 471.84
    dioctyl adipate 242.42
    dimethyl sulfate 409.75
    ethyl butyrate 614.31
    methyl lactate 332.35
    butyl lactate 246.4
    diethyl carbonate 386.62
    propanediol butyl ether 286.37
    triethyl orthoformate 303.87
    p-tert-butyltoluene 117.04
    methyl 4-tert-butylbenzoate 315.3
    morpholine 1810.09
    tert-butylamine 349.71
    n-dodecanol 71.45
    dimethoxymethane 1111.44
    ethylene carbonate 518.85
    cyrene 284.17
    2-ethoxyethyl acetate 629.34
    2-ethylhexyl acetate 558.79
    1,2,4-trichlorobenzene 744.85
    4-methylpyridine 1642.28
    dibutyl ether 287.08
    2,6-dimethyl-4-heptanol 145.38
    DEF 1239.31
    dimethyl isosorbide 604.73
    tetrachloroethylene 1353.24
    eugenol 336.82
    triacetin 404.14
    span 80 283.59
    1,4-butanediol 165.42
    1,1-dichloroethane 2042.41
    2-methyl-1-pentanol 475.87
    methyl formate 429.69
    2-methyl-1-butanol 599.41
    n-decane 16.0
    butyronitrile 972.67
    3,7-dimethyl-1-octanol 196.64
    1-chlorooctane 122.72
    1-chlorotetradecane 43.45
    n-nonane 14.45
    undecane 12.3
    tert-butylcyclohexane 41.26
    cyclooctane 16.77
    cyclopentanol 321.99
    tetrahydropyran 1415.73
    tert-amyl methyl ether 628.57
    2,5,8-trioxanonane 736.16
    1-hexene 342.84
    2-isopropoxyethanol 517.23
    2,2,2-trifluoroethanol 138.74
    methyl butyrate 1055.18

    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