Methyl p-tert-butylphenylacetate

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  • Identifiers

    CAS number
    3549-23-3

    Molecular formula
    C13H18O2

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

  • Odor profile

    Fruity 72.93%
    Sweet 67.55%
    Green 64.84%
    Floral 63.97%
    Fatty 53.66%
    Woody 53.18%
    Waxy 50.42%
    Honey 50.32%
    Dry 38.91%
    Powdery 37.35%

    Scent© AI

  • Properties

    XLogP3-AA
    3.5

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 106.00 to 107.00 °C. @ 2.00 mm Hg

    Flash point est.
    116.59 ˚C

    Solubility expt.

    • very slightly
    • Insoluble in water; soluble in oils
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • Methyl p-tert-butylphenylacetate
    • 3549-23-3
    • Methyl 4-tert-butylphenylacetate
    • Methyl 2-(4-(tert-butyl)phenyl)acetate
    • methyl 2-(4-tert-butylphenyl)acetate
    • 4-tert-Butylphenylacetic acid methyl ester
    • Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester
    • FEMA No. 2690
    • 8A4H5QO9OJ
    • Acetic acid, (p-tert-butylphenyl)-, methyl ester
    • Methyl 4-(1,1-dimethylethyl)benzeneacetate
    • EINECS 222-602-4
    • MFCD00051913
    • DTXSID0063070
    • METHYL 4-TERT-BUTYLBENZENEACETATE
    • METHYL P-TERT-BUTYLPHENYLACETATE [FHFI]
    • (4-TERT-BUTYLPHENYL)ACETIC ACID METHYL ESTER
    • UNII-8A4H5QO9OJ
    • methyl p-t-butylphenylacetate
    • Methyl 4-t-butylphenylacetate
    • SCHEMBL846548
    • DTXCID8039033
    • FEMA 2690
    • s6037
    • methyl-2-(4-tert-butylphenyl)acetate
    • AKOS000295886
    • Methyl (4-tert-butylphenyl)acetate #
    • CS-W019287
    • FM67325
    • HY-W018501
    • Methyl2-(4-(tert-butyl)phenyl)acetate
    • AS-14809
    • SY015965
    • 4-tertbutylphenyl acetic acid methyl ester
    • 4-tert-butylphenyl acetic acid methyl ester
    • NS00022088
    • Methyl p-tert-butylphenylacetate, >=95%, FG
    • O11850
    • Methyl p-tert-butylphenylacetate, analytical standard
    • Q27270082
    • F0001-1026
    • 222-602-4
    • 805-525-6
    • InChI=1/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H

  • Applications

    Methyl p-tert-butylphenylacetate (CAS 3549-23-3) is an aromatic ester prized in fragrance and cosmetic chemistry for its warm, fruity-sweet odor and excellent tenacity; it is frequently incorporated into fine perfumes, soaps, deodorants, shampoos, personal-care products and household detergents to add depth, extend the dry-down and mask harsh chemical notes while also serving as a fixative that stabilizes essential-oil blends; in addition, the compound is employed as a flavour ingredient in foods, beverages and tobacco at trace levels, as a fragrance solvent in paints and inks, and as an intermediate in the manufacture of pharmaceuticals, agrochemicals and specialty polymers because its ester functionality can be selectively transformed through trans-esterification, hydrolysis or acylation reactions, making it a versatile building block in organic synthesis.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 809.37
    methanol 764.56
    isopropanol 585.06
    water 1.06
    ethyl acetate 732.72
    n-propanol 543.86
    acetone 524.3
    n-butanol 454.01
    acetonitrile 518.22
    DMF 923.77
    toluene 239.67
    isobutanol 315.78
    1,4-dioxane 1254.44
    methyl acetate 610.92
    THF 906.0
    2-butanone 483.04
    n-pentanol 269.95
    sec-butanol 384.61
    n-hexane 31.67
    ethylene glycol 148.56
    NMP 381.22
    cyclohexane 35.35
    DMSO 363.16
    n-butyl acetate 295.32
    n-octanol 122.36
    chloroform 1105.72
    n-propyl acetate 281.93
    acetic acid 353.06
    dichloromethane 763.0
    cyclohexanone 453.58
    propylene glycol 369.01
    isopropyl acetate 343.32
    DMAc 689.07
    2-ethoxyethanol 571.35
    isopentanol 311.24
    n-heptane 19.45
    ethyl formate 343.14
    1,2-dichloroethane 452.67
    n-hexanol 360.59
    2-methoxyethanol 995.9
    isobutyl acetate 191.13
    tetrachloromethane 100.72
    n-pentyl acetate 131.89
    transcutol 1137.1
    n-heptanol 125.45
    ethylbenzene 155.37
    MIBK 228.99
    2-propoxyethanol 688.91
    tert-butanol 749.41
    MTBE 489.48
    2-butoxyethanol 252.32
    propionic acid 350.22
    o-xylene 143.75
    formic acid 167.62
    diethyl ether 497.09
    m-xylene 176.98
    p-xylene 189.91
    chlorobenzene 272.6
    dimethyl carbonate 203.8
    n-octane 11.3
    formamide 291.41
    cyclopentanone 503.38
    2-pentanone 360.69
    anisole 381.06
    cyclopentyl methyl ether 357.57
    gamma-butyrolactone 586.76
    1-methoxy-2-propanol 817.62
    pyridine 508.9
    3-pentanone 285.97
    furfural 513.42
    n-dodecane 9.76
    diethylene glycol 501.46
    diisopropyl ether 125.68
    tert-amyl alcohol 439.66
    acetylacetone 408.28
    n-hexadecane 11.19
    acetophenone 266.4
    methyl propionate 499.19
    isopentyl acetate 262.57
    trichloroethylene 883.55
    n-nonanol 111.87
    cyclohexanol 295.16
    benzyl alcohol 288.53
    2-ethylhexanol 170.96
    isooctanol 102.64
    dipropyl ether 205.29
    1,2-dichlorobenzene 239.79
    ethyl lactate 180.73
    propylene carbonate 370.57
    n-methylformamide 451.48
    2-pentanol 290.81
    n-pentane 21.23
    1-propoxy-2-propanol 424.9
    1-methoxy-2-propyl acetate 386.43
    2-(2-methoxypropoxy) propanol 268.19
    mesitylene 99.17
    ε-caprolactone 449.61
    p-cymene 75.41
    epichlorohydrin 734.65
    1,1,1-trichloroethane 515.41
    2-aminoethanol 396.89
    morpholine-4-carbaldehyde 737.68
    sulfolane 431.21
    2,2,4-trimethylpentane 17.8
    2-methyltetrahydrofuran 580.02
    n-hexyl acetate 202.38
    isooctane 16.53
    2-(2-butoxyethoxy)ethanol 367.62
    sec-butyl acetate 212.87
    tert-butyl acetate 359.91
    decalin 29.25
    glycerin 333.61
    diglyme 621.91
    acrylic acid 238.98
    isopropyl myristate 93.4
    n-butyric acid 479.5
    acetyl acetate 345.5
    di(2-ethylhexyl) phthalate 89.01
    ethyl propionate 294.18
    nitromethane 598.65
    1,2-diethoxyethane 376.47
    benzonitrile 263.66
    trioctyl phosphate 61.66
    1-bromopropane 276.13
    gamma-valerolactone 821.21
    n-decanol 89.54
    triethyl phosphate 107.01
    4-methyl-2-pentanol 163.3
    propionitrile 393.97
    vinylene carbonate 360.44
    1,1,2-trichlorotrifluoroethane 530.35
    DMS 225.81
    cumene 104.13
    2-octanol 82.54
    2-hexanone 244.02
    octyl acetate 114.54
    limonene 104.19
    1,2-dimethoxyethane 726.36
    ethyl orthosilicate 107.67
    tributyl phosphate 85.41
    diacetone alcohol 435.13
    N,N-dimethylaniline 232.57
    acrylonitrile 413.02
    aniline 345.69
    1,3-propanediol 495.71
    bromobenzene 266.92
    dibromomethane 479.69
    1,1,2,2-tetrachloroethane 791.49
    2-methyl-cyclohexyl acetate 177.59
    tetrabutyl urea 99.86
    diisobutyl methanol 92.79
    2-phenylethanol 286.85
    styrene 180.57
    dioctyl adipate 133.33
    dimethyl sulfate 228.91
    ethyl butyrate 234.04
    methyl lactate 256.58
    butyl lactate 139.2
    diethyl carbonate 168.27
    propanediol butyl ether 257.79
    triethyl orthoformate 158.75
    p-tert-butyltoluene 80.82
    methyl 4-tert-butylbenzoate 203.52
    morpholine 1345.71
    tert-butylamine 396.48
    n-dodecanol 69.38
    dimethoxymethane 608.02
    ethylene carbonate 316.77
    cyrene 234.73
    2-ethoxyethyl acetate 241.22
    2-ethylhexyl acetate 206.96
    1,2,4-trichlorobenzene 280.52
    4-methylpyridine 534.99
    dibutyl ether 151.66
    2,6-dimethyl-4-heptanol 92.79
    DEF 398.91
    dimethyl isosorbide 421.51
    tetrachloroethylene 417.46
    eugenol 208.98
    triacetin 224.04
    span 80 218.8
    1,4-butanediol 190.56
    1,1-dichloroethane 569.61
    2-methyl-1-pentanol 211.91
    methyl formate 321.17
    2-methyl-1-butanol 267.3
    n-decane 17.01
    butyronitrile 381.67
    3,7-dimethyl-1-octanol 132.59
    1-chlorooctane 81.57
    1-chlorotetradecane 33.34
    n-nonane 15.95
    undecane 12.33
    tert-butylcyclohexane 32.46
    cyclooctane 12.68
    cyclopentanol 273.63
    tetrahydropyran 767.82
    tert-amyl methyl ether 302.57
    2,5,8-trioxanonane 436.8
    1-hexene 152.09
    2-isopropoxyethanol 359.72
    2,2,2-trifluoroethanol 146.38
    methyl butyrate 324.56

    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