p-Cresyl isovalerate

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  • Identifiers

    CAS number
    55066-56-3

    Molecular formula
    C12H16O2

    SMILES
    CC1=CC=C(C=C1)OC(=O)CC(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 61.67%
    Fruity 56.07%
    Animal 55.34%
    Sweet 49.77%
    Floral 48.09%
    Phenolic 40.85%
    Tobacco 39.11%
    Balsamic 37.71%
    Honey 36.1%
    Spicy 34.54%

     

    Flavor
    Sweet 74.9%
    Herbal 60.75%
    Fruity 42.56%
    Floral 37.65%
    Woody 35.47%
    Tobacco 34.98%
    Animal 31.12%
    Spicy 28.79%
    Powdery 27.05%
    Raspberry 26.23%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    9.12 (weak base)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    250°C

    Flash point

    • 103.05 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 55066-56-3
    • p-Cresyl isovalerate
    • p-Tolyl isovalerate
    • Isovaleric acid p-tolyl ester
    • p-Tolyl 3-methylbutanoate
    • 4-Methylphenyl 3-methylbutanoate
    • (4-methylphenyl) 3-methylbutanoate
    • p-Cresol Isovalerate
    • p-tolyl 3-methylbutyrate
    • Tolyl isovalerate, P-
    • Cresyl isovalerate, p-
    • FEMA No. 3387
    • Butanoic acid, 3-methyl-, 4-methylphenyl ester
    • Tolyl 3-methylbutyrate, p-
    • Cresyl 3-methylbutanoate, p-
    • C8JG0XTQ0Z
    • Methylphenyl 3-methylbutyrate, p-
    • p-Cresyl 3-methylbutanoate
    • EINECS 259-465-5
    • NSC 32511
    • DTXSID6047159
    • AI3-24274
    • p-Tolyl-3-methylbutyrate
    • NSC-32511
    • DTXCID4027159
    • PARA-TOLYL-3-METHYL BUTYRATE
    • PARA-TOLYL-3-METHYL BUTYRATE [FHFI]
    • para-cresyl isovalerate
    • UNII-C8JG0XTQ0Z
    • p-Methylphenyl 3-methylbutyrate
    • SCHEMBL1532609
    • CHEMBL3183410
    • FEMA 3387
    • MVDPTWHTUYDLTL-UHFFFAOYSA-
    • CHEBI:179912
    • 4-Methylphenyl 3-methylbutanoate #
    • NSC32511
    • Tox21_302643
    • MFCD00036648
    • AKOS025295459
    • s12213
    • NCGC00256787-01
    • BS-23588
    • 3-methylbutanoic acid 4-methylphenyl ester
    • CAS-55066-56-3
    • CS-0205245
    • I0397
    • NS00012130
    • 4-Methylphenyl 3-methylbutanoate, AldrichCPR
    • Q27275322
    • 259-465-5
    • InChI=1/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

  • Applications

    p-Cresyl isovalerate is primarily used as a fragrance ingredient in perfumery and cosmetic formulations, where it contributes fruity notes and can act as an odorant and fixative to improve scent longevity. It is also encountered in household products such as cleaners and laundry products as a fragrance component. In industrial manufacturing, it may serve as an aroma chemical intermediate or a precursor in fragrance synthesis and formulation. It can be used in coatings and inks as a fragrance additive in specialty formulations. Use and regulatory status depend on local regulations and formulation limits. CAS 55066-56-3.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1386.6
    methanol 1491.28
    isopropanol 1118.44
    water 1.07
    ethyl acetate 741.3
    n-propanol 1048.51
    acetone 1520.0
    n-butanol 1117.86
    acetonitrile 849.89
    DMF 2149.49
    toluene 316.27
    isobutanol 919.93
    1,4-dioxane 1527.39
    methyl acetate 693.88
    THF 1898.03
    2-butanone 1023.59
    n-pentanol 749.85
    sec-butanol 1007.88
    n-hexane 182.38
    ethylene glycol 228.98
    NMP 1251.65
    cyclohexane 176.66
    DMSO 1420.67
    n-butyl acetate 747.82
    n-octanol 322.49
    chloroform 2369.59
    n-propyl acetate 454.53
    acetic acid 1295.14
    dichloromethane 1554.23
    cyclohexanone 1412.79
    propylene glycol 488.28
    isopropyl acetate 498.33
    DMAc 1448.18
    2-ethoxyethanol 649.66
    isopentanol 945.59
    n-heptane 48.77
    ethyl formate 539.4
    1,2-dichloroethane 1210.88
    n-hexanol 916.58
    2-methoxyethanol 1333.36
    isobutyl acetate 319.52
    tetrachloromethane 161.28
    n-pentyl acetate 296.98
    transcutol 2025.03
    n-heptanol 287.56
    ethylbenzene 236.85
    MIBK 510.32
    2-propoxyethanol 1137.77
    tert-butanol 1296.63
    MTBE 887.15
    2-butoxyethanol 478.23
    propionic acid 748.66
    o-xylene 209.24
    formic acid 323.92
    diethyl ether 806.29
    m-xylene 242.04
    p-xylene 320.96
    chlorobenzene 596.63
    dimethyl carbonate 273.76
    n-octane 22.44
    formamide 437.64
    cyclopentanone 1329.28
    2-pentanone 845.34
    anisole 542.77
    cyclopentyl methyl ether 784.99
    gamma-butyrolactone 1217.05
    1-methoxy-2-propanol 1042.34
    pyridine 1059.25
    3-pentanone 548.42
    furfural 1033.25
    n-dodecane 20.39
    diethylene glycol 700.26
    diisopropyl ether 237.3
    tert-amyl alcohol 960.84
    acetylacetone 799.31
    n-hexadecane 23.55
    acetophenone 439.9
    methyl propionate 559.36
    isopentyl acetate 657.08
    trichloroethylene 2144.43
    n-nonanol 269.16
    cyclohexanol 844.03
    benzyl alcohol 463.04
    2-ethylhexanol 428.73
    isooctanol 222.9
    dipropyl ether 354.11
    1,2-dichlorobenzene 526.25
    ethyl lactate 253.46
    propylene carbonate 777.71
    n-methylformamide 757.46
    2-pentanol 757.59
    n-pentane 106.28
    1-propoxy-2-propanol 771.12
    1-methoxy-2-propyl acetate 588.76
    2-(2-methoxypropoxy) propanol 527.22
    mesitylene 154.58
    ε-caprolactone 1001.5
    p-cymene 123.65
    epichlorohydrin 1599.76
    1,1,1-trichloroethane 961.04
    2-aminoethanol 559.08
    morpholine-4-carbaldehyde 1257.63
    sulfolane 1254.11
    2,2,4-trimethylpentane 52.96
    2-methyltetrahydrofuran 1253.17
    n-hexyl acetate 552.29
    isooctane 43.24
    2-(2-butoxyethoxy)ethanol 767.4
    sec-butyl acetate 332.73
    tert-butyl acetate 557.07
    decalin 80.26
    glycerin 485.92
    diglyme 1074.75
    acrylic acid 626.11
    isopropyl myristate 197.88
    n-butyric acid 1114.48
    acetyl acetate 460.11
    di(2-ethylhexyl) phthalate 208.36
    ethyl propionate 386.54
    nitromethane 1403.98
    1,2-diethoxyethane 592.09
    benzonitrile 568.68
    trioctyl phosphate 148.08
    1-bromopropane 721.55
    gamma-valerolactone 1637.79
    n-decanol 197.18
    triethyl phosphate 177.65
    4-methyl-2-pentanol 399.64
    propionitrile 680.68
    vinylene carbonate 710.72
    1,1,2-trichlorotrifluoroethane 1043.53
    DMS 391.0
    cumene 166.37
    2-octanol 204.31
    2-hexanone 637.86
    octyl acetate 271.08
    limonene 200.94
    1,2-dimethoxyethane 1199.61
    ethyl orthosilicate 177.09
    tributyl phosphate 206.42
    diacetone alcohol 724.76
    N,N-dimethylaniline 339.96
    acrylonitrile 741.31
    aniline 522.56
    1,3-propanediol 849.16
    bromobenzene 590.62
    dibromomethane 1120.52
    1,1,2,2-tetrachloroethane 2046.3
    2-methyl-cyclohexyl acetate 330.96
    tetrabutyl urea 247.37
    diisobutyl methanol 195.46
    2-phenylethanol 516.79
    styrene 319.51
    dioctyl adipate 283.43
    dimethyl sulfate 374.5
    ethyl butyrate 374.96
    methyl lactate 357.09
    butyl lactate 310.67
    diethyl carbonate 268.29
    propanediol butyl ether 571.06
    triethyl orthoformate 259.54
    p-tert-butyltoluene 123.01
    methyl 4-tert-butylbenzoate 343.33
    morpholine 1972.95
    tert-butylamine 750.82
    n-dodecanol 146.59
    dimethoxymethane 821.68
    ethylene carbonate 621.74
    cyrene 392.07
    2-ethoxyethyl acetate 417.59
    2-ethylhexyl acetate 473.96
    1,2,4-trichlorobenzene 619.75
    4-methylpyridine 1081.68
    dibutyl ether 346.76
    2,6-dimethyl-4-heptanol 195.46
    DEF 905.31
    dimethyl isosorbide 655.07
    tetrachloroethylene 1026.86
    eugenol 397.68
    triacetin 422.73
    span 80 466.79
    1,4-butanediol 320.65
    1,1-dichloroethane 1203.65
    2-methyl-1-pentanol 688.34
    methyl formate 558.11
    2-methyl-1-butanol 870.61
    n-decane 34.49
    butyronitrile 851.37
    3,7-dimethyl-1-octanol 349.18
    1-chlorooctane 191.89
    1-chlorotetradecane 71.43
    n-nonane 35.41
    undecane 25.62
    tert-butylcyclohexane 75.04
    cyclooctane 45.35
    cyclopentanol 800.73
    tetrahydropyran 1535.82
    tert-amyl methyl ether 579.49
    2,5,8-trioxanonane 731.08
    1-hexene 581.0
    2-isopropoxyethanol 488.33
    2,2,2-trifluoroethanol 335.7
    methyl butyrate 594.77

    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