o-TOLYL ISOBUTYRATE

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  • Identifiers

    CAS number
    36438-54-7

    Molecular formula
    C11H14O2

    SMILES
    CC1=CC=CC=C1OC(=O)C(C)C

  • Odor profile

    Fragrance
    Fruity 93.27%
    Berry 47.13%
    Sweet 39.82%
    Floral 39.54%
    Animal 33.66%
    Tropical 32.47%
    Grape 30.95%
    Phenolic 29.65%
    Strawberry 29.51%
    Herbal 27.14%

     

    Flavor
    Fruity 63.67%
    Sweet 56.55%
    Floral 40.45%
    Herbal 36.54%
    Berry 32.66%
    Tropical 29.98%
    Woody 29.94%
    Powdery 27.95%
    Musty 27.02%
    Spicy 26.6%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.89 (neutral)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 107.00 to 108.00 °C. @ 8.00 mm Hg

    Flash point

    • 94.24 ˚C est.

    Solubility expt.

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

  • Synonyms

    • o-Tolyl isobutyrate
    • 36438-54-7
    • (2-methylphenyl) 2-methylpropanoate
    • 2-Methylphenyl 2-methylpropanoate
    • o-cresyl isobutyrate
    • Cresyl isobutyrate, o-
    • Tolyl 2-methylpropanoate, o-
    • Methylphenyl isobutyrate, o-
    • FEMA No. 3753
    • O-Methylphenyl isobutyrate
    • UNII-X2ORQ6I00S
    • X2ORQ6I00S
    • Propanoic acid, 2-methyl-, 2-methylphenyl ester
    • AI3-21544
    • DTXSID30189958
    • O-TOLYL ISOBUTYRATE [FHFI]
    • Isobutyric acid, 2-methylphenyl ester
    • ortho-cresyl isobutyrate
    • FEMA 3753
    • Tolyl isobutyrate, o-
    • O-Tolyl 2-methylpropanoate
    • SCHEMBL1261877
    • 2-methylphenyl 2-methylpropionate
    • DTXCID90112449
    • CHEBI:173828
    • 2-Methylphenyl 2-methylpropanoate #
    • STL478396
    • AKOS003042579
    • NS00022103
    • Q27293449
    • 609-247-4

  • Applications

    o-TOLYL ISOBUTYRATE (CAS 36438-54-7) is recognized as a fragrance ingredient and odorant with potential to act as a fixative in perfumes and related cosmetic formulations; it may be used as a solvent or processing aid in coatings and inks; it may be employed in cosmetics/personal care formulations as a fragrance component or fragrance solvent; it is evaluated for use in household products such as air fresheners and cleaners as a fragrance carrier; it may function as a plasticizer or processing aid in polymer formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1015.08
    methanol 934.36
    isopropanol 907.69
    water 2.85
    ethyl acetate 1051.85
    n-propanol 909.14
    acetone 1238.69
    n-butanol 926.94
    acetonitrile 1125.86
    DMF 1494.68
    toluene 745.58
    isobutanol 782.63
    1,4-dioxane 1243.0
    methyl acetate 1189.8
    THF 1241.6
    2-butanone 1469.56
    n-pentanol 790.62
    sec-butanol 1064.2
    n-hexane 138.65
    ethylene glycol 132.9
    NMP 950.31
    cyclohexane 169.94
    DMSO 706.25
    n-butyl acetate 1278.55
    n-octanol 579.44
    chloroform 3174.24
    n-propyl acetate 915.82
    acetic acid 745.31
    dichloromethane 2895.13
    cyclohexanone 1332.96
    propylene glycol 226.0
    isopropyl acetate 589.05
    DMAc 1407.14
    2-ethoxyethanol 816.1
    isopentanol 853.15
    n-heptane 98.89
    ethyl formate 981.52
    1,2-dichloroethane 1504.35
    n-hexanol 773.13
    2-methoxyethanol 939.2
    isobutyl acetate 544.44
    tetrachloromethane 384.51
    n-pentyl acetate 642.14
    transcutol 1492.37
    n-heptanol 496.21
    ethylbenzene 594.37
    MIBK 552.44
    2-propoxyethanol 842.25
    tert-butanol 1067.09
    MTBE 999.64
    2-butoxyethanol 661.8
    propionic acid 655.18
    o-xylene 496.32
    formic acid 239.45
    diethyl ether 775.52
    m-xylene 471.43
    p-xylene 831.91
    chlorobenzene 909.35
    dimethyl carbonate 322.66
    n-octane 68.74
    formamide 505.55
    cyclopentanone 1268.61
    2-pentanone 982.87
    anisole 890.53
    cyclopentyl methyl ether 564.56
    gamma-butyrolactone 1326.08
    1-methoxy-2-propanol 650.67
    pyridine 1576.03
    3-pentanone 777.69
    furfural 1408.36
    n-dodecane 64.96
    diethylene glycol 455.51
    diisopropyl ether 251.08
    tert-amyl alcohol 1107.28
    acetylacetone 825.67
    n-hexadecane 72.75
    acetophenone 833.87
    methyl propionate 747.92
    isopentyl acetate 1041.87
    trichloroethylene 2854.33
    n-nonanol 462.89
    cyclohexanol 670.78
    benzyl alcohol 726.83
    2-ethylhexanol 552.65
    isooctanol 401.73
    dipropyl ether 446.8
    1,2-dichlorobenzene 743.61
    ethyl lactate 324.47
    propylene carbonate 993.66
    n-methylformamide 783.18
    2-pentanol 679.88
    n-pentane 115.5
    1-propoxy-2-propanol 648.33
    1-methoxy-2-propyl acetate 640.97
    2-(2-methoxypropoxy) propanol 490.02
    mesitylene 279.16
    ε-caprolactone 1142.35
    p-cymene 293.16
    epichlorohydrin 1557.13
    1,1,1-trichloroethane 1387.51
    2-aminoethanol 347.51
    morpholine-4-carbaldehyde 1039.93
    sulfolane 962.64
    2,2,4-trimethylpentane 89.37
    2-methyltetrahydrofuran 1196.74
    n-hexyl acetate 895.21
    isooctane 60.11
    2-(2-butoxyethoxy)ethanol 665.33
    sec-butyl acetate 581.83
    tert-butyl acetate 557.78
    decalin 118.95
    glycerin 226.17
    diglyme 1168.44
    acrylic acid 529.9
    isopropyl myristate 321.54
    n-butyric acid 961.01
    acetyl acetate 557.45
    di(2-ethylhexyl) phthalate 267.77
    ethyl propionate 662.29
    nitromethane 1197.62
    1,2-diethoxyethane 817.63
    benzonitrile 1085.15
    trioctyl phosphate 211.3
    1-bromopropane 988.05
    gamma-valerolactone 1495.3
    n-decanol 335.46
    triethyl phosphate 270.85
    4-methyl-2-pentanol 384.94
    propionitrile 983.41
    vinylene carbonate 975.5
    1,1,2-trichlorotrifluoroethane 838.76
    DMS 502.03
    cumene 369.38
    2-octanol 416.83
    2-hexanone 917.79
    octyl acetate 437.82
    limonene 371.9
    1,2-dimethoxyethane 1361.02
    ethyl orthosilicate 260.93
    tributyl phosphate 261.35
    diacetone alcohol 591.8
    N,N-dimethylaniline 575.17
    acrylonitrile 1109.87
    aniline 694.66
    1,3-propanediol 561.9
    bromobenzene 1031.76
    dibromomethane 2002.54
    1,1,2,2-tetrachloroethane 2069.28
    2-methyl-cyclohexyl acetate 496.6
    tetrabutyl urea 324.41
    diisobutyl methanol 284.07
    2-phenylethanol 684.42
    styrene 698.78
    dioctyl adipate 407.14
    dimethyl sulfate 355.83
    ethyl butyrate 777.06
    methyl lactate 273.65
    butyl lactate 417.72
    diethyl carbonate 555.34
    propanediol butyl ether 543.94
    triethyl orthoformate 422.97
    p-tert-butyltoluene 277.27
    methyl 4-tert-butylbenzoate 505.42
    morpholine 1312.32
    tert-butylamine 739.94
    n-dodecanol 255.04
    dimethoxymethane 748.99
    ethylene carbonate 778.28
    cyrene 410.03
    2-ethoxyethyl acetate 691.3
    2-ethylhexyl acetate 828.58
    1,2,4-trichlorobenzene 810.46
    4-methylpyridine 1638.4
    dibutyl ether 562.94
    2,6-dimethyl-4-heptanol 284.07
    DEF 1002.86
    dimethyl isosorbide 679.74
    tetrachloroethylene 1211.42
    eugenol 533.24
    triacetin 526.2
    span 80 425.91
    1,4-butanediol 318.6
    1,1-dichloroethane 1678.65
    2-methyl-1-pentanol 816.31
    methyl formate 628.61
    2-methyl-1-butanol 810.1
    n-decane 100.13
    butyronitrile 1185.45
    3,7-dimethyl-1-octanol 483.56
    1-chlorooctane 394.76
    1-chlorotetradecane 159.57
    n-nonane 99.79
    undecane 77.44
    tert-butylcyclohexane 126.16
    cyclooctane 55.36
    cyclopentanol 621.73
    tetrahydropyran 1219.25
    tert-amyl methyl ether 773.97
    2,5,8-trioxanonane 760.59
    1-hexene 555.5
    2-isopropoxyethanol 620.91
    2,2,2-trifluoroethanol 265.9
    methyl butyrate 1054.0

    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