Butanoic acid, 2-methyl-, 4-methylphenyl ester

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  • Identifiers

    CAS number
    67952-39-0

    Molecular formula
    C12H16O2

    SMILES
    CCC(C)C(=O)OC1=CC=C(C=C1)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 83.51%
    Floral 62.02%
    Animal 44.31%
    Berry 39.88%
    Sweet 37.36%
    Green 34.1%
    Honey 32.87%
    Grape 32.12%
    Herbal 31.13%
    Tropical 27.64%

     

    Flavor
    Sweet 50.03%
    Herbal 43.31%
    Fruity 43.12%
    Floral 34.62%
    Woody 31.26%
    Berry 25.72%
    Spicy 25.33%
    Animal 24.19%
    Tropical 24.09%
    Musty 23.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.74 (weak base)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    249°C

    Flash point

    • 103.71 ˚C est.

  • Synonyms

    • p-Cresyl 2-methylbutyrate
    • 67952-39-0
    • EINECS 267-892-3
    • Butanoic acid, 2-methyl-, 4-methylphenyl ester
    • DTXSID80887053
    • RefChem:571388
    • DTXCID801026368
    • p-Tolyl 2-methylbutyrate
    • 4-METHYLPHENYL 2-METHYLBUTANOATE
    • SCHEMBL12419169
    • MZRLUHCGJZLAER-UHFFFAOYSA-N
    • NS00054602
    • 67952-39-0

  • Applications

    For Butanoic acid, 2-methyl-, 4-methylphenyl ester (CAS 67952-39-0), practical applications span fragrance and cosmetics where it serves as an odorant in perfumes and personal care products and may function as a fragrance fixative to extend scent duration; it is evaluated as a flavor/aroma ingredient in food and beverage formulations; it is used as an intermediate in organic synthesis to prepare related fragrance chemicals and specialty esters; and it can appear as a fragrance additive in industrial products such as coatings and inks or household products, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1972.79
    methanol 2037.68
    isopropanol 1472.37
    water 0.8
    ethyl acetate 2533.53
    n-propanol 1601.94
    acetone 2460.49
    n-butanol 1589.78
    acetonitrile 2370.38
    DMF 3242.61
    toluene 939.17
    isobutanol 1424.26
    1,4-dioxane 2765.75
    methyl acetate 2406.9
    THF 1850.51
    2-butanone 2747.05
    n-pentanol 1221.24
    sec-butanol 1784.92
    n-hexane 247.47
    ethylene glycol 164.53
    NMP 1577.49
    cyclohexane 208.31
    DMSO 1410.53
    n-butyl acetate 2194.73
    n-octanol 543.4
    chloroform 4609.78
    n-propyl acetate 1658.89
    acetic acid 1342.64
    dichloromethane 4200.15
    cyclohexanone 2380.64
    propylene glycol 353.66
    isopropyl acetate 1356.99
    DMAc 2724.23
    2-ethoxyethanol 1332.48
    isopentanol 1532.74
    n-heptane 57.35
    ethyl formate 1266.8
    1,2-dichloroethane 2910.13
    n-hexanol 1233.26
    2-methoxyethanol 1700.42
    isobutyl acetate 949.79
    tetrachloromethane 385.36
    n-pentyl acetate 841.68
    transcutol 4039.17
    n-heptanol 507.81
    ethylbenzene 740.02
    MIBK 1025.27
    2-propoxyethanol 1587.78
    tert-butanol 1888.14
    MTBE 2382.52
    2-butoxyethanol 837.49
    propionic acid 1115.42
    o-xylene 582.17
    formic acid 352.03
    diethyl ether 2119.31
    m-xylene 570.95
    p-xylene 967.78
    chlorobenzene 1476.99
    dimethyl carbonate 524.33
    n-octane 38.85
    formamide 783.09
    cyclopentanone 1945.69
    2-pentanone 1868.21
    anisole 1446.43
    cyclopentyl methyl ether 1005.52
    gamma-butyrolactone 1894.89
    1-methoxy-2-propanol 1304.31
    pyridine 2584.49
    3-pentanone 1449.51
    furfural 1843.22
    n-dodecane 37.21
    diethylene glycol 784.95
    diisopropyl ether 486.67
    tert-amyl alcohol 1937.11
    acetylacetone 1562.68
    n-hexadecane 43.17
    acetophenone 1186.23
    methyl propionate 1523.57
    isopentyl acetate 1799.77
    trichloroethylene 4986.18
    n-nonanol 454.16
    cyclohexanol 1094.61
    benzyl alcohol 1008.87
    2-ethylhexanol 710.61
    isooctanol 448.66
    dipropyl ether 622.69
    1,2-dichlorobenzene 1210.83
    ethyl lactate 469.37
    propylene carbonate 1296.96
    n-methylformamide 1366.29
    2-pentanol 1166.76
    n-pentane 132.23
    1-propoxy-2-propanol 1081.5
    1-methoxy-2-propyl acetate 1271.89
    2-(2-methoxypropoxy) propanol 765.74
    mesitylene 315.26
    ε-caprolactone 2050.46
    p-cymene 271.68
    epichlorohydrin 2771.04
    1,1,1-trichloroethane 2353.02
    2-aminoethanol 542.33
    morpholine-4-carbaldehyde 1824.54
    sulfolane 1481.68
    2,2,4-trimethylpentane 99.68
    2-methyltetrahydrofuran 1922.65
    n-hexyl acetate 1213.55
    isooctane 71.21
    2-(2-butoxyethoxy)ethanol 1148.56
    sec-butyl acetate 1128.89
    tert-butyl acetate 1221.28
    decalin 141.53
    glycerin 355.76
    diglyme 1936.24
    acrylic acid 857.4
    isopropyl myristate 376.4
    n-butyric acid 1790.38
    acetyl acetate 1106.97
    di(2-ethylhexyl) phthalate 305.17
    ethyl propionate 1251.57
    nitromethane 2409.18
    1,2-diethoxyethane 1698.28
    benzonitrile 1476.98
    trioctyl phosphate 217.21
    1-bromopropane 1714.0
    gamma-valerolactone 2516.9
    n-decanol 321.44
    triethyl phosphate 349.19
    4-methyl-2-pentanol 630.88
    propionitrile 1810.05
    vinylene carbonate 1337.27
    1,1,2-trichlorotrifluoroethane 1349.42
    DMS 843.89
    cumene 431.76
    2-octanol 400.63
    2-hexanone 1658.56
    octyl acetate 504.51
    limonene 395.15
    1,2-dimethoxyethane 2557.29
    ethyl orthosilicate 344.24
    tributyl phosphate 332.21
    diacetone alcohol 1102.88
    N,N-dimethylaniline 751.64
    acrylonitrile 1955.44
    aniline 1089.95
    1,3-propanediol 956.2
    bromobenzene 1573.61
    dibromomethane 2747.74
    1,1,2,2-tetrachloroethane 3993.7
    2-methyl-cyclohexyl acetate 672.74
    tetrabutyl urea 383.9
    diisobutyl methanol 336.15
    2-phenylethanol 963.59
    styrene 986.98
    dioctyl adipate 484.74
    dimethyl sulfate 595.38
    ethyl butyrate 1122.79
    methyl lactate 440.94
    butyl lactate 575.51
    diethyl carbonate 747.69
    propanediol butyl ether 747.38
    triethyl orthoformate 597.51
    p-tert-butyltoluene 254.4
    methyl 4-tert-butylbenzoate 622.12
    morpholine 3207.03
    tert-butylamine 1221.37
    n-dodecanol 235.94
    dimethoxymethane 1356.7
    ethylene carbonate 1127.8
    cyrene 550.92
    2-ethoxyethyl acetate 1087.38
    2-ethylhexyl acetate 1341.68
    1,2,4-trichlorobenzene 1261.5
    4-methylpyridine 2845.5
    dibutyl ether 768.22
    2,6-dimethyl-4-heptanol 336.15
    DEF 2202.42
    dimethyl isosorbide 995.43
    tetrachloroethylene 2149.26
    eugenol 711.52
    triacetin 751.62
    span 80 599.29
    1,4-butanediol 418.62
    1,1-dichloroethane 3030.49
    2-methyl-1-pentanol 1345.69
    methyl formate 881.79
    2-methyl-1-butanol 1611.78
    n-decane 62.8
    butyronitrile 1968.19
    3,7-dimethyl-1-octanol 570.82
    1-chlorooctane 368.95
    1-chlorotetradecane 131.73
    n-nonane 58.61
    undecane 46.89
    tert-butylcyclohexane 142.91
    cyclooctane 54.6
    cyclopentanol 836.7
    tetrahydropyran 2555.02
    tert-amyl methyl ether 1519.31
    2,5,8-trioxanonane 1226.81
    1-hexene 1075.68
    2-isopropoxyethanol 1021.21
    2,2,2-trifluoroethanol 373.32
    methyl butyrate 1927.35

    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