Phenol, 4-(1,1-dimethylethyl)-, 1-acetate

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  • Identifiers

    CAS number
    3056-64-2

    Molecular formula
    C12H16O2

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

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Woody 61.06%
    Herbal 54.66%
    Spicy 51.38%
    Fruity 51.36%
    Floral 51.22%
    Balsamic 45.52%
    Phenolic 41.98%
    Sweet 40.45%
    Dry 39.98%
    Green 38.92%

     

    Flavor
    Woody 63.33%
    Sweet 56.39%
    Herbal 49.7%
    Floral 39.28%
    Camphor 36.8%
    Phenolic 30.65%
    Spice 29.85%
    Tobacco 28.42%
    Dry 27.99%
    Citrus 27.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.36 (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

    • 108.96 ˚C est.

  • Synonyms

    • 3056-64-2
    • 4-tert-Butylphenol acetate
    • p-tert-Butylphenyl acetate
    • Phenol, 4-(1,1-dimethylethyl)-, 1-acetate
    • Phenol, 4-(1,1-dimethylethyl)-, acetate
    • AI3-18022
    • NSC 6839
    • EINECS 221-288-6
    • DTXSID50883941
    • RefChem:861188
    • DTXCID101023418
    • 221-288-6
    • 4-tert-Butylphenyl acetate
    • 4-(tert-Butyl)phenyl acetate
    • Acetic Acid 4-tert-Butylphenyl Ester
    • (4-tert-butylphenyl) acetate
    • MFCD00026308
    • NSC-6839
    • Acetic acid p-tert-butylphenyl ester
    • 4-t-butylphenyl acetate
    • JGF8N2D4JB
    • SCHEMBL337701
    • para-tert-butyl phenyl acetate
    • CHEMBL503707
    • SCHEMBL3367629
    • NSC6839
    • AKOS002710166
    • 4-(2-Methyl-2-propanyl)phenyl acetate
    • SY053979
    • DB-253698
    • B0962
    • NS00012062
    • D88721
    • 3056-64-2

  • Applications

    Phenol, 4-(1,1-dimethylethyl)-, 1-acetate (CAS 3056-64-2) is the p-tert-butylphenyl acetate, principally regarded as an intermediate and fragrance ingredient in perfumery and cosmetics, functioning as a fragrance component and a fixative. It is also commonly used as an organic synthesis intermediate to prepare other esters or aroma-related compounds, and can serve as a protecting group for phenols in synthetic sequences. Additionally, it may be used as a precursor for aroma chemicals in coatings and inks or as a building block for more complex aromatic compounds in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 591.99
    methanol 539.08
    isopropanol 472.15
    water 1.23
    ethyl acetate 910.35
    n-propanol 425.28
    acetone 1087.11
    n-butanol 414.52
    acetonitrile 620.4
    DMF 2457.39
    toluene 233.47
    isobutanol 344.91
    1,4-dioxane 1030.09
    methyl acetate 896.58
    THF 1947.05
    2-butanone 794.41
    n-pentanol 276.3
    sec-butanol 389.93
    n-hexane 58.32
    ethylene glycol 188.11
    NMP 1620.11
    cyclohexane 33.66
    DMSO 1096.85
    n-butyl acetate 500.18
    n-octanol 196.98
    chloroform 1272.13
    n-propyl acetate 392.21
    acetic acid 482.35
    dichloromethane 1136.81
    cyclohexanone 823.03
    propylene glycol 352.39
    isopropyl acetate 598.12
    DMAc 1977.49
    2-ethoxyethanol 533.57
    isopentanol 392.6
    n-heptane 29.78
    ethyl formate 412.28
    1,2-dichloroethane 894.31
    n-hexanol 406.09
    2-methoxyethanol 1043.37
    isobutyl acetate 302.6
    tetrachloromethane 129.29
    n-pentyl acetate 256.58
    transcutol 1989.01
    n-heptanol 159.31
    ethylbenzene 146.6
    MIBK 517.18
    2-propoxyethanol 890.6
    tert-butanol 756.18
    MTBE 858.31
    2-butoxyethanol 345.47
    propionic acid 448.26
    o-xylene 165.53
    formic acid 242.4
    diethyl ether 681.26
    m-xylene 233.96
    p-xylene 182.92
    chlorobenzene 384.52
    dimethyl carbonate 603.47
    n-octane 17.25
    formamide 449.75
    cyclopentanone 1339.95
    2-pentanone 751.26
    anisole 478.74
    cyclopentyl methyl ether 926.28
    gamma-butyrolactone 1512.38
    1-methoxy-2-propanol 1021.83
    pyridine 521.79
    3-pentanone 572.08
    furfural 969.0
    n-dodecane 16.71
    diethylene glycol 666.49
    diisopropyl ether 255.32
    tert-amyl alcohol 571.64
    acetylacetone 988.7
    n-hexadecane 19.28
    acetophenone 387.12
    methyl propionate 921.11
    isopentyl acetate 496.65
    trichloroethylene 1543.04
    n-nonanol 174.08
    cyclohexanol 333.66
    benzyl alcohol 280.23
    2-ethylhexanol 224.21
    isooctanol 139.13
    dipropyl ether 301.93
    1,2-dichlorobenzene 406.1
    ethyl lactate 243.7
    propylene carbonate 819.65
    n-methylformamide 864.23
    2-pentanol 347.38
    n-pentane 37.92
    1-propoxy-2-propanol 563.6
    1-methoxy-2-propyl acetate 798.08
    2-(2-methoxypropoxy) propanol 483.53
    mesitylene 141.85
    ε-caprolactone 801.08
    p-cymene 97.49
    epichlorohydrin 1813.94
    1,1,1-trichloroethane 773.76
    2-aminoethanol 364.03
    morpholine-4-carbaldehyde 1518.62
    sulfolane 1603.15
    2,2,4-trimethylpentane 34.02
    2-methyltetrahydrofuran 1236.79
    n-hexyl acetate 488.09
    isooctane 30.81
    2-(2-butoxyethoxy)ethanol 623.16
    sec-butyl acetate 344.92
    tert-butyl acetate 752.95
    decalin 41.46
    glycerin 416.77
    diglyme 1013.1
    acrylic acid 372.08
    isopropyl myristate 184.52
    n-butyric acid 557.31
    acetyl acetate 568.67
    di(2-ethylhexyl) phthalate 167.31
    ethyl propionate 437.36
    nitromethane 1235.36
    1,2-diethoxyethane 608.55
    benzonitrile 347.18
    trioctyl phosphate 123.53
    1-bromopropane 449.94
    gamma-valerolactone 1539.82
    n-decanol 133.33
    triethyl phosphate 176.96
    4-methyl-2-pentanol 237.14
    propionitrile 438.84
    vinylene carbonate 681.01
    1,1,2-trichlorotrifluoroethane 917.34
    DMS 618.43
    cumene 116.51
    2-octanol 123.58
    2-hexanone 406.19
    octyl acetate 242.08
    limonene 156.79
    1,2-dimethoxyethane 879.53
    ethyl orthosilicate 174.44
    tributyl phosphate 185.38
    diacetone alcohol 827.19
    N,N-dimethylaniline 330.13
    acrylonitrile 537.05
    aniline 364.09
    1,3-propanediol 413.15
    bromobenzene 400.75
    dibromomethane 667.22
    1,1,2,2-tetrachloroethane 1328.13
    2-methyl-cyclohexyl acetate 308.29
    tetrabutyl urea 218.41
    diisobutyl methanol 133.47
    2-phenylethanol 351.69
    styrene 177.32
    dioctyl adipate 258.17
    dimethyl sulfate 947.63
    ethyl butyrate 338.99
    methyl lactate 524.94
    butyl lactate 233.31
    diethyl carbonate 246.65
    propanediol butyl ether 391.78
    triethyl orthoformate 247.56
    p-tert-butyltoluene 111.3
    methyl 4-tert-butylbenzoate 366.07
    morpholine 1254.78
    tert-butylamine 417.19
    n-dodecanol 101.82
    dimethoxymethane 1414.64
    ethylene carbonate 562.21
    cyrene 440.21
    2-ethoxyethyl acetate 481.23
    2-ethylhexyl acetate 376.99
    1,2,4-trichlorobenzene 485.55
    4-methylpyridine 721.82
    dibutyl ether 278.63
    2,6-dimethyl-4-heptanol 133.47
    DEF 956.44
    dimethyl isosorbide 852.56
    tetrachloroethylene 625.05
    eugenol 332.75
    triacetin 499.22
    span 80 348.39
    1,4-butanediol 165.35
    1,1-dichloroethane 885.47
    2-methyl-1-pentanol 276.48
    methyl formate 664.8
    2-methyl-1-butanol 356.41
    n-decane 27.1
    butyronitrile 429.16
    3,7-dimethyl-1-octanol 217.66
    1-chlorooctane 142.43
    1-chlorotetradecane 60.64
    n-nonane 26.24
    undecane 20.97
    tert-butylcyclohexane 50.9
    cyclooctane 17.08
    cyclopentanol 430.48
    tetrahydropyran 831.57
    tert-amyl methyl ether 610.27
    2,5,8-trioxanonane 706.94
    1-hexene 204.48
    2-isopropoxyethanol 414.5
    2,2,2-trifluoroethanol 281.71
    methyl butyrate 484.63

    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