p-tert-Butylacetophenone

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  • Identifiers

    CAS number
    943-27-1

    Molecular formula
    C12H16O

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

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Floral 66.41%
    Sweet 66.29%
    Herbal 66.21%
    Woody 54.64%
    Balsamic 46.32%
    Spicy 42.89%
    Powdery 38.48%
    Dry 34.69%
    Hay 34.1%
    Camphoreous 32.58%

     

    Flavor
    Woody 60.99%
    Herbal 54.71%
    Spicy 39.78%
    Sweet 38.38%
    Camphor 35.27%
    Floral 34.86%
    Phenolic 34.31%
    Spice 27.54%
    Tobacco 27.37%
    Citrus 27.02%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.83 (weak base)

    Molecular weight
    176.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    255°C

    Flash point

    • 105.75 ˚C est.

  • Synonyms

    • 4'-tert-Butylacetophenone
    • 943-27-1
    • 1-(4-tert-Butylphenyl)ethanone
    • 4-tert-Butylacetophenone
    • p-tert-Butylacetophenone
    • 1-(4-(tert-Butyl)phenyl)ethanone
    • Acetophenone, 4'-tert-butyl-
    • Ethanone, 1-[4-(1,1-dimethylethyl)phenyl]-
    • 1-(4-tert-butyl-phenyl)-ethanone
    • JAH8J5D78Y
    • MFCD00017256
    • 4-TERT-BUTYLPHENYL METHYL KETONE
    • NSC 826
    • NSC-826
    • p-tert-Butylacetylbenzene
    • Ethanone, 1-(4-(1,1-dimethylethyl)phenyl)-
    • 1-(4-tert-butylphenyl)ethan-1-one
    • EINECS 213-399-3
    • 4 inverted exclamation marka-tert-Butylacetophenone
    • 1-((1,1-Dimethylethyl)phenyl)ethanone
    • 4'-(tert-Butyl)acetophenone
    • 1-[4-(1,1-Dimethylethyl)phenyl]ethanone
    • Ethanone, 1-((1,1-dimethylethyl)phenyl)-
    • Ethanone, 1-[(1,1-dimethylethyl)phenyl]-
    • DTXSID4061337
    • Ebastine Impurity B (4'-tert-Butylacetophenone)
    • 43133-94-4
    • 4-tert-Butylphenyl methyl ketone; 4'-tert-Butylacetophenone; NSC 826; p-tert-Butylacetophenone
    • NSC826
    • Ebastine Imp. B (EP); 1-[4-(1,1-Dimethylethyl)phenyl]ethanone; Ebastine Related Compound B; Ebastine Impurity B
    • 4'-t-Butylacetophenone
    • 4'-tert.butylacetophenone
    • p-tert.-Butyl-acetophenon
    • UNII-JAH8J5D78Y
    • 4\'-tert-Butylacetophenone
    • SCHEMBL397829
    • DTXCID0048929
    • P-TERT-BUTYL ACETOPHENONE
    • UYFJYGWNYQCHOB-UHFFFAOYSA-
    • 4'-tert-Butylacetophenone, 97%
    • Ethanone,1-dimethylethyl)phenyl]-
    • 1-(4-tert-Butylphenyl)ethanone #
    • ALBB-002896
    • HY-Y0621
    • STR02739
    • BBL036992
    • STK501068
    • Acetophenone, 4'-tert-butyl-(8CI)
    • 4'-(TERT-BUTYL)-ACETOPHENONE
    • AKOS000120891
    • CS-W020585
    • FB19505
    • FS-1037
    • NCGC00339231-01
    • PD065626
    • SY017114
    • DB-006904
    • NS00012024
    • EN300-18619
    • AB00633280-03
    • 4 inverted exclamation mark -tert-Butylacetophenone
    • Q63395335
    • Z85956680
    • F0001-2263
    • InChI=1/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3
    • 1-[4-(1,1-Dimethylethyl)phenyl]ethanone;1-(4-tert-Butylphenyl)ethanone;4-tert-Butylphenyl methyl ketone
    • 213-399-3

  • Applications

    p-tert-Butylacetophenone (CAS 943-27-1) is used primarily as a fragrance ingredient in perfumery and personal care formulations, contributing distinct musk/woody notes and sometimes acting as a scent fixative. It is commonly evaluated as an intermediate for the synthesis of more complex aroma compounds used in cosmetics, fragrances, and household products. It may also serve as an aroma chemical in flavor/fragrance applications at trace levels. In industrial manufacturing, it is a building block for specialty fragrance ingredients employed in coatings, inks, and plastics. It may also appear as a synthesis intermediate in polymer formulation work where fragrance release or odor modulation is desired.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 713.77
    methanol 737.81
    isopropanol 523.4
    water 5.1
    ethyl acetate 978.23
    n-propanol 682.45
    acetone 1155.84
    n-butanol 555.33
    acetonitrile 955.74
    DMF 2315.62
    toluene 674.32
    isobutanol 492.22
    1,4-dioxane 1604.04
    methyl acetate 1079.64
    THF 1722.65
    2-butanone 1222.17
    n-pentanol 425.35
    sec-butanol 582.58
    n-hexane 307.46
    ethylene glycol 203.46
    NMP 1881.26
    cyclohexane 259.71
    DMSO 1063.07
    n-butyl acetate 580.48
    n-octanol 170.91
    chloroform 2471.84
    n-propyl acetate 503.55
    acetic acid 764.46
    dichloromethane 1830.19
    cyclohexanone 1204.17
    propylene glycol 300.52
    isopropyl acetate 660.52
    DMAc 2303.67
    2-ethoxyethanol 735.55
    isopentanol 512.84
    n-heptane 58.99
    ethyl formate 520.47
    1,2-dichloroethane 1577.82
    n-hexanol 487.14
    2-methoxyethanol 1048.11
    isobutyl acetate 319.91
    tetrachloromethane 509.99
    n-pentyl acetate 281.91
    transcutol 2612.23
    n-heptanol 185.93
    ethylbenzene 429.18
    MIBK 573.1
    2-propoxyethanol 874.85
    tert-butanol 733.57
    MTBE 1178.98
    2-butoxyethanol 388.47
    propionic acid 624.92
    o-xylene 442.74
    formic acid 478.78
    diethyl ether 1272.74
    m-xylene 452.85
    p-xylene 480.82
    chlorobenzene 922.67
    dimethyl carbonate 576.94
    n-octane 16.98
    formamide 883.08
    cyclopentanone 1331.56
    2-pentanone 912.95
    anisole 912.42
    cyclopentyl methyl ether 1081.31
    gamma-butyrolactone 1358.21
    1-methoxy-2-propanol 806.22
    pyridine 1303.73
    3-pentanone 980.11
    furfural 1343.81
    n-dodecane 8.05
    diethylene glycol 575.58
    diisopropyl ether 421.32
    tert-amyl alcohol 799.96
    acetylacetone 945.47
    n-hexadecane 10.01
    acetophenone 697.35
    methyl propionate 941.46
    isopentyl acetate 561.12
    trichloroethylene 2799.33
    n-nonanol 153.47
    cyclohexanol 558.68
    benzyl alcohol 488.69
    2-ethylhexanol 276.02
    isooctanol 151.05
    dipropyl ether 466.63
    1,2-dichlorobenzene 918.93
    ethyl lactate 276.34
    propylene carbonate 813.37
    n-methylformamide 1138.19
    2-pentanol 455.22
    n-pentane 178.14
    1-propoxy-2-propanol 563.89
    1-methoxy-2-propyl acetate 786.15
    2-(2-methoxypropoxy) propanol 473.63
    mesitylene 288.92
    ε-caprolactone 1060.4
    p-cymene 172.1
    epichlorohydrin 1939.16
    1,1,1-trichloroethane 1675.85
    2-aminoethanol 454.83
    morpholine-4-carbaldehyde 1852.03
    sulfolane 1458.39
    2,2,4-trimethylpentane 98.41
    2-methyltetrahydrofuran 1521.75
    n-hexyl acetate 470.22
    isooctane 58.82
    2-(2-butoxyethoxy)ethanol 650.6
    sec-butyl acetate 428.67
    tert-butyl acetate 824.36
    decalin 141.98
    glycerin 385.09
    diglyme 1269.86
    acrylic acid 629.8
    isopropyl myristate 157.79
    n-butyric acid 670.57
    acetyl acetate 621.03
    di(2-ethylhexyl) phthalate 165.86
    ethyl propionate 571.8
    nitromethane 1596.78
    1,2-diethoxyethane 761.69
    benzonitrile 622.03
    trioctyl phosphate 104.74
    1-bromopropane 980.09
    gamma-valerolactone 1676.48
    n-decanol 99.38
    triethyl phosphate 249.26
    4-methyl-2-pentanol 271.74
    propionitrile 766.5
    vinylene carbonate 783.52
    1,1,2-trichlorotrifluoroethane 1450.76
    DMS 671.56
    cumene 261.8
    2-octanol 110.09
    2-hexanone 562.69
    octyl acetate 198.93
    limonene 253.06
    1,2-dimethoxyethane 1213.85
    ethyl orthosilicate 264.51
    tributyl phosphate 161.65
    diacetone alcohol 717.45
    N,N-dimethylaniline 621.14
    acrylonitrile 913.67
    aniline 775.02
    1,3-propanediol 474.72
    bromobenzene 950.87
    dibromomethane 1293.16
    1,1,2,2-tetrachloroethane 2529.4
    2-methyl-cyclohexyl acetate 362.18
    tetrabutyl urea 194.01
    diisobutyl methanol 149.44
    2-phenylethanol 498.69
    styrene 542.58
    dioctyl adipate 235.28
    dimethyl sulfate 842.05
    ethyl butyrate 413.21
    methyl lactate 469.84
    butyl lactate 271.63
    diethyl carbonate 326.07
    propanediol butyl ether 376.55
    triethyl orthoformate 352.69
    p-tert-butyltoluene 184.93
    methyl 4-tert-butylbenzoate 415.39
    morpholine 1853.61
    tert-butylamine 593.44
    n-dodecanol 67.77
    dimethoxymethane 1135.81
    ethylene carbonate 640.89
    cyrene 459.06
    2-ethoxyethyl acetate 546.43
    2-ethylhexyl acetate 475.91
    1,2,4-trichlorobenzene 1149.72
    4-methylpyridine 1485.36
    dibutyl ether 281.62
    2,6-dimethyl-4-heptanol 149.44
    DEF 1293.74
    dimethyl isosorbide 747.08
    tetrachloroethylene 1464.13
    eugenol 383.17
    triacetin 499.59
    span 80 350.19
    1,4-butanediol 216.07
    1,1-dichloroethane 1530.04
    2-methyl-1-pentanol 440.13
    methyl formate 748.22
    2-methyl-1-butanol 558.16
    n-decane 19.55
    butyronitrile 618.61
    3,7-dimethyl-1-octanol 200.1
    1-chlorooctane 138.02
    1-chlorotetradecane 41.19
    n-nonane 20.17
    undecane 11.68
    tert-butylcyclohexane 131.04
    cyclooctane 89.93
    cyclopentanol 514.34
    tetrahydropyran 1507.28
    tert-amyl methyl ether 993.52
    2,5,8-trioxanonane 720.21
    1-hexene 634.13
    2-isopropoxyethanol 515.13
    2,2,2-trifluoroethanol 425.93
    methyl butyrate 639.25

    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