Benzeneacetic acid, 2-methylbutyl ester

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  • Identifiers

    CAS number
    61889-11-0

    Molecular formula
    C13H18O2

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

  • Odor profile

    Fragrance
    Sweet 86.4%
    Floral 80.9%
    Fruity 80.88%
    Honey 71.61%
    Rose 65.29%
    Balsamic 55.85%
    Cocoa 46.28%
    Chocolate 42.26%
    Powdery 40.04%
    Apricot 37.37%

     

    Flavor
    Sweet 77.78%
    Rose 56.06%
    Green 56.06%
    Floral 55.67%
    Honey 55.47%
    Waxy 49.76%
    Balsam 41.79%
    Chocolate 40.38%
    Fruity 38.03%
    Cocoa 37.18%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.61 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    266°C

    Flash point

    • 119.15 ˚C est.

  • Synonyms

    • 2-Methylbutyl phenylacetate
    • 61889-11-0
    • 2-methylbutyl 2-phenylacetate
    • Benzeneacetic acid, 2-methylbutyl ester
    • EINECS 263-299-9
    • DTXSID70866892
    • 2-Methylbutyl phenyl acetate
    • SCHEMBL19024806
    • DTXCID30815124
    • Phenylacetic acid, 2-methylbutyl ester
    • DB-314162
    • NS00055734

  • Applications

    Benzeneacetic acid, 2-methylbutyl ester (CAS 61889-11-0) is commonly used as a fragrance ingredient in perfumery and cosmetics, providing fruity and floral notes and sometimes acting as a fixative; it is also evaluated for flavor/aroma applications in the food and beverage sector; in household products it serves as a fragrance component in air fresheners and cleaners; industrially, it serves as an intermediate in the synthesis of other phenylacetate esters and related fragrance compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1479.86
    methanol 1466.12
    isopropanol 827.87
    water 0.31
    ethyl acetate 1342.87
    n-propanol 957.14
    acetone 1293.26
    n-butanol 782.63
    acetonitrile 1269.6
    DMF 1293.84
    toluene 323.25
    isobutanol 605.35
    1,4-dioxane 1507.43
    methyl acetate 1048.1
    THF 1210.03
    2-butanone 1141.94
    n-pentanol 504.14
    sec-butanol 667.82
    n-hexane 50.98
    ethylene glycol 138.03
    NMP 542.57
    cyclohexane 74.61
    DMSO 1115.68
    n-butyl acetate 820.22
    n-octanol 179.52
    chloroform 2469.81
    n-propyl acetate 646.72
    acetic acid 762.6
    dichloromethane 2311.71
    cyclohexanone 1055.19
    propylene glycol 283.55
    isopropyl acetate 686.31
    DMAc 1144.22
    2-ethoxyethanol 762.74
    isopentanol 625.68
    n-heptane 22.85
    ethyl formate 557.32
    1,2-dichloroethane 1663.7
    n-hexanol 556.52
    2-methoxyethanol 1153.09
    isobutyl acetate 394.5
    tetrachloromethane 141.78
    n-pentyl acetate 280.54
    transcutol 2545.27
    n-heptanol 170.3
    ethylbenzene 236.91
    MIBK 460.52
    2-propoxyethanol 898.71
    tert-butanol 810.88
    MTBE 749.36
    2-butoxyethanol 366.63
    propionic acid 562.4
    o-xylene 195.23
    formic acid 188.04
    diethyl ether 922.95
    m-xylene 217.51
    p-xylene 293.14
    chlorobenzene 583.21
    dimethyl carbonate 271.1
    n-octane 13.16
    formamide 378.32
    cyclopentanone 979.52
    2-pentanone 814.02
    anisole 566.06
    cyclopentyl methyl ether 485.66
    gamma-butyrolactone 945.17
    1-methoxy-2-propanol 866.89
    pyridine 1176.14
    3-pentanone 591.8
    furfural 856.84
    n-dodecane 14.83
    diethylene glycol 583.73
    diisopropyl ether 197.33
    tert-amyl alcohol 617.55
    acetylacetone 886.02
    n-hexadecane 16.82
    acetophenone 473.47
    methyl propionate 717.13
    isopentyl acetate 666.19
    trichloroethylene 2626.14
    n-nonanol 157.13
    cyclohexanol 449.22
    benzyl alcohol 411.23
    2-ethylhexanol 284.03
    isooctanol 154.77
    dipropyl ether 324.86
    1,2-dichlorobenzene 537.24
    ethyl lactate 246.03
    propylene carbonate 588.52
    n-methylformamide 569.23
    2-pentanol 463.46
    n-pentane 30.65
    1-propoxy-2-propanol 601.54
    1-methoxy-2-propyl acetate 652.17
    2-(2-methoxypropoxy) propanol 444.06
    mesitylene 130.39
    ε-caprolactone 846.06
    p-cymene 118.49
    epichlorohydrin 1607.67
    1,1,1-trichloroethane 1047.81
    2-aminoethanol 413.35
    morpholine-4-carbaldehyde 826.06
    sulfolane 802.46
    2,2,4-trimethylpentane 26.19
    2-methyltetrahydrofuran 853.05
    n-hexyl acetate 410.87
    isooctane 23.9
    2-(2-butoxyethoxy)ethanol 624.45
    sec-butyl acetate 455.46
    tert-butyl acetate 577.89
    decalin 50.21
    glycerin 277.58
    diglyme 1140.27
    acrylic acid 409.7
    isopropyl myristate 166.66
    n-butyric acid 934.6
    acetyl acetate 607.03
    di(2-ethylhexyl) phthalate 161.31
    ethyl propionate 542.35
    nitromethane 1361.49
    1,2-diethoxyethane 829.51
    benzonitrile 531.19
    trioctyl phosphate 100.36
    1-bromopropane 781.63
    gamma-valerolactone 1192.84
    n-decanol 119.25
    triethyl phosphate 176.9
    4-methyl-2-pentanol 258.64
    propionitrile 809.76
    vinylene carbonate 573.79
    1,1,2-trichlorotrifluoroethane 772.54
    DMS 410.35
    cumene 150.44
    2-octanol 120.01
    2-hexanone 619.73
    octyl acetate 200.28
    limonene 167.45
    1,2-dimethoxyethane 1201.1
    ethyl orthosilicate 166.12
    tributyl phosphate 148.32
    diacetone alcohol 575.93
    N,N-dimethylaniline 301.6
    acrylonitrile 892.29
    aniline 411.82
    1,3-propanediol 613.23
    bromobenzene 617.75
    dibromomethane 1423.09
    1,1,2,2-tetrachloroethane 2257.89
    2-methyl-cyclohexyl acetate 310.76
    tetrabutyl urea 184.52
    diisobutyl methanol 159.08
    2-phenylethanol 401.29
    styrene 321.98
    dioctyl adipate 251.46
    dimethyl sulfate 320.24
    ethyl butyrate 495.8
    methyl lactate 299.93
    butyl lactate 243.29
    diethyl carbonate 340.12
    propanediol butyl ether 350.48
    triethyl orthoformate 282.68
    p-tert-butyltoluene 114.0
    methyl 4-tert-butylbenzoate 312.26
    morpholine 1803.82
    tert-butylamine 453.01
    n-dodecanol 94.94
    dimethoxymethane 791.27
    ethylene carbonate 503.65
    cyrene 285.41
    2-ethoxyethyl acetate 507.76
    2-ethylhexyl acetate 463.8
    1,2,4-trichlorobenzene 574.95
    4-methylpyridine 1003.04
    dibutyl ether 271.42
    2,6-dimethyl-4-heptanol 159.08
    DEF 792.37
    dimethyl isosorbide 575.8
    tetrachloroethylene 1074.62
    eugenol 348.86
    triacetin 399.02
    span 80 322.57
    1,4-butanediol 234.92
    1,1-dichloroethane 1464.53
    2-methyl-1-pentanol 455.95
    methyl formate 399.37
    2-methyl-1-butanol 546.73
    n-decane 22.64
    butyronitrile 826.77
    3,7-dimethyl-1-octanol 225.88
    1-chlorooctane 129.27
    1-chlorotetradecane 54.59
    n-nonane 20.38
    undecane 17.68
    tert-butylcyclohexane 48.4
    cyclooctane 19.58
    cyclopentanol 380.18
    tetrahydropyran 1300.26
    tert-amyl methyl ether 436.24
    2,5,8-trioxanonane 749.8
    1-hexene 329.28
    2-isopropoxyethanol 524.35
    2,2,2-trifluoroethanol 175.29
    methyl butyrate 751.37

    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