Hexanoic acid, 4-methylphenyl ester

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  • Identifiers

    CAS number
    68141-11-7

    Molecular formula
    C13H18O2

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

  • Odor profile

    Fragrance
    Floral 73.67%
    Animal 62.88%
    Herbal 51.3%
    Fruity 36.84%
    Phenolic 35.25%
    Green 34.41%
    Honey 34.36%
    Balsamic 33.7%
    Aromatic 30.92%
    Sweet 30.57%

     

    Flavor
    Sweet 54.47%
    Herbal 47.64%
    Woody 43.54%
    Spicy 35.07%
    Balsam 32.69%
    Floral 30.63%
    Waxy 27.93%
    Animal 27.03%
    Oily 27.0%
    Warm 26.44%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.66 (weak base)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    271°C

    Flash point

    • 127.38 ˚C est.

  • Synonyms

    • Hexanoic acid, 4-methylphenyl ester
    • p-Tolyl hexanoate
    • 4-methylphenyl hexanoate
    • 68141-11-7
    • (4-methylphenyl) hexanoate
    • Hexanoic acid, (4-methylphenyl) ester
    • DUK9QJQ3WY
    • EINECS 268-832-9
    • DTXSID9071185
    • para-cresyl hexanoate
    • UNII-DUK9QJQ3WY
    • SCHEMBL5326389
    • DTXCID0045620
    • CUKVJQWRXQTFRF-UHFFFAOYSA-N
    • AKOS017059635
    • NS00036446
    • Q63392430
    • 268-832-9

  • Applications

    Hexanoic acid, 4-methylphenyl ester (CAS 68141-11-7) is a fragrance-oriented ester used primarily in fragrance and cosmetic industries, serving as a fragrance ingredient and a fixative to help extend aroma in perfumes, cleansers, and skin-care products; it is also employed in household products such as air fresheners and detergents where it contributes scent notes; in industrial manufacturing, the ester can function as an intermediate for synthesizing other aroma compounds or as a solvent/compatibilizer in fragrance formulations; overall, its blending characteristics and aroma stability make it a valuable component in fragrance systems, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3369.33
    methanol 4305.08
    isopropanol 1468.53
    water 0.15
    ethyl acetate 2824.09
    n-propanol 2070.14
    acetone 3807.01
    n-butanol 1821.57
    acetonitrile 2899.08
    DMF 4782.54
    toluene 765.68
    isobutanol 1272.6
    1,4-dioxane 2681.36
    methyl acetate 2028.9
    THF 2765.73
    2-butanone 2592.39
    n-pentanol 1101.23
    sec-butanol 1259.17
    n-hexane 105.0
    ethylene glycol 291.89
    NMP 1957.3
    cyclohexane 118.21
    DMSO 4032.82
    n-butyl acetate 1689.3
    n-octanol 243.31
    chloroform 3981.39
    n-propyl acetate 1206.33
    acetic acid 1450.54
    dichloromethane 4157.93
    cyclohexanone 2571.6
    propylene glycol 501.5
    isopropyl acetate 1446.11
    DMAc 3021.45
    2-ethoxyethanol 1468.28
    isopentanol 1340.93
    n-heptane 26.01
    ethyl formate 1097.27
    1,2-dichloroethane 3643.6
    n-hexanol 956.7
    2-methoxyethanol 2748.9
    isobutyl acetate 675.02
    tetrachloromethane 225.26
    n-pentyl acetate 543.92
    transcutol 4741.55
    n-heptanol 249.76
    ethylbenzene 381.45
    MIBK 997.31
    2-propoxyethanol 1673.12
    tert-butanol 1388.53
    MTBE 1770.82
    2-butoxyethanol 608.5
    propionic acid 1040.18
    o-xylene 352.4
    formic acid 420.1
    diethyl ether 2441.97
    m-xylene 404.86
    p-xylene 464.79
    chlorobenzene 1233.7
    dimethyl carbonate 643.37
    n-octane 13.21
    formamide 1007.45
    cyclopentanone 2405.87
    2-pentanone 2163.96
    anisole 1043.87
    cyclopentyl methyl ether 1338.5
    gamma-butyrolactone 2215.93
    1-methoxy-2-propanol 1836.79
    pyridine 2603.24
    3-pentanone 1349.88
    furfural 1731.28
    n-dodecane 14.23
    diethylene glycol 1095.83
    diisopropyl ether 413.84
    tert-amyl alcohol 1207.65
    acetylacetone 2089.66
    n-hexadecane 17.13
    acetophenone 818.69
    methyl propionate 1878.24
    isopentyl acetate 1329.57
    trichloroethylene 5173.21
    n-nonanol 215.95
    cyclohexanol 989.26
    benzyl alcohol 768.06
    2-ethylhexanol 483.28
    isooctanol 212.11
    dipropyl ether 530.78
    1,2-dichlorobenzene 989.6
    ethyl lactate 378.73
    propylene carbonate 1211.9
    n-methylformamide 1827.91
    2-pentanol 935.53
    n-pentane 64.96
    1-propoxy-2-propanol 1014.48
    1-methoxy-2-propyl acetate 1304.15
    2-(2-methoxypropoxy) propanol 686.65
    mesitylene 217.99
    ε-caprolactone 1869.51
    p-cymene 151.39
    epichlorohydrin 3680.03
    1,1,1-trichloroethane 1868.32
    2-aminoethanol 857.89
    morpholine-4-carbaldehyde 2070.22
    sulfolane 2128.58
    2,2,4-trimethylpentane 44.43
    2-methyltetrahydrofuran 2215.09
    n-hexyl acetate 787.96
    isooctane 35.56
    2-(2-butoxyethoxy)ethanol 1036.41
    sec-butyl acetate 802.9
    tert-butyl acetate 1271.67
    decalin 78.79
    glycerin 533.32
    diglyme 1890.13
    acrylic acid 794.61
    isopropyl myristate 248.13
    n-butyric acid 1788.26
    acetyl acetate 1218.0
    di(2-ethylhexyl) phthalate 244.47
    ethyl propionate 1023.56
    nitromethane 3042.11
    1,2-diethoxyethane 1601.02
    benzonitrile 1011.48
    trioctyl phosphate 159.68
    1-bromopropane 1814.25
    gamma-valerolactone 2844.08
    n-decanol 154.55
    triethyl phosphate 252.29
    4-methyl-2-pentanol 427.78
    propionitrile 1692.0
    vinylene carbonate 1085.02
    1,1,2-trichlorotrifluoroethane 1596.03
    DMS 792.12
    cumene 220.16
    2-octanol 171.6
    2-hexanone 1256.29
    octyl acetate 316.9
    limonene 255.81
    1,2-dimethoxyethane 2524.96
    ethyl orthosilicate 245.29
    tributyl phosphate 253.56
    diacetone alcohol 1116.85
    N,N-dimethylaniline 529.46
    acrylonitrile 1888.23
    aniline 1029.05
    1,3-propanediol 1249.16
    bromobenzene 1370.42
    dibromomethane 2711.07
    1,1,2,2-tetrachloroethane 4253.05
    2-methyl-cyclohexyl acetate 480.73
    tetrabutyl urea 305.35
    diisobutyl methanol 208.93
    2-phenylethanol 702.12
    styrene 635.47
    dioctyl adipate 381.45
    dimethyl sulfate 787.11
    ethyl butyrate 794.69
    methyl lactate 594.42
    butyl lactate 417.17
    diethyl carbonate 491.48
    propanediol butyl ether 575.95
    triethyl orthoformate 417.6
    p-tert-butyltoluene 149.66
    methyl 4-tert-butylbenzoate 442.91
    morpholine 3855.18
    tert-butylamine 790.34
    n-dodecanol 115.4
    dimethoxymethane 2337.7
    ethylene carbonate 999.63
    cyrene 471.18
    2-ethoxyethyl acetate 935.82
    2-ethylhexyl acetate 929.11
    1,2,4-trichlorobenzene 1099.77
    4-methylpyridine 2546.12
    dibutyl ether 494.68
    2,6-dimethyl-4-heptanol 208.93
    DEF 2479.7
    dimethyl isosorbide 957.68
    tetrachloroethylene 2061.26
    eugenol 518.08
    triacetin 626.17
    span 80 489.5
    1,4-butanediol 447.36
    1,1-dichloroethane 2815.0
    2-methyl-1-pentanol 974.05
    methyl formate 1063.05
    2-methyl-1-butanol 1284.55
    n-decane 21.97
    butyronitrile 1843.0
    3,7-dimethyl-1-octanol 329.3
    1-chlorooctane 183.54
    1-chlorotetradecane 67.56
    n-nonane 20.0
    undecane 17.31
    tert-butylcyclohexane 72.19
    cyclooctane 27.89
    cyclopentanol 857.17
    tetrahydropyran 2866.51
    tert-amyl methyl ether 1045.38
    2,5,8-trioxanonane 1179.51
    1-hexene 687.35
    2-isopropoxyethanol 964.88
    2,2,2-trifluoroethanol 308.4
    methyl butyrate 1465.75

    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