tert-Butyl phenylacetate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    16537-09-0

    Molecular formula
    C12H16O2

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

  • Odor profile

    Fragrance
    Floral 74.46%
    Honey 65.11%
    Sweet 64.85%
    Rose 56.21%
    Fruity 55.84%
    Balsamic 44.95%
    Green 41.53%
    Powdery 37.6%
    Herbal 36.31%
    Spicy 35.33%

     

    Flavor
    Sweet 79.97%
    Floral 69.42%
    Bitter 59.58%
    Rose 50.36%
    Fruity 48.85%
    Green 43.18%
    Honey 41.92%
    Herbal 38.06%
    Tropical 35.82%
    Balsam 34.33%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.81 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    242°C

    Flash point

    • 101.93 ˚C est.

  • Synonyms

    • tert-butyl 2-phenylacetate
    • 16537-09-0
    • tert-Butyl phenylacetate
    • tert-Butyl benzeneacetate
    • Phenyl-acetic acid tert-butyl ester
    • Benzeneacetic acid, 1,1-dimethylethyl ester
    • MFCD19600048
    • t-butyl phenylacetate
    • Acetic acid, phenyl-, tert-butyl ester
    • t-butyl phenyl acetate
    • SCHEMBL1346095
    • DTXSID40311506
    • RAA53709
    • NSC243709
    • AKOS013212442
    • NSC-243709
    • SB34126
    • Benzeneacetic acid,1-dimethylethyl ester
    • SY140087
    • Q63399061

  • Applications

    tert-Butyl phenylacetate (CAS 16537-09-0) is primarily used as an aroma chemical in perfumery, where it contributes to distinct floral and woody notes and can act as a fragrance fixative in certain formulations. It is also employed in cosmetics and personal care as a fragrance ingredient, and in the flavor industry as a flavor precursor or aroma component in limited applications. In industrial manufacturing, it serves as a synthetic intermediate for the preparation of other esters and specialty chemicals, and it may be encountered in pharmaceutical or agrochemical research as a building block in small‑molecule synthesis, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 740.97
    methanol 980.94
    isopropanol 539.77
    water 7.56
    ethyl acetate 335.05
    n-propanol 519.8
    acetone 511.57
    n-butanol 485.24
    acetonitrile 334.25
    DMF 970.08
    toluene 177.42
    isobutanol 371.31
    1,4-dioxane 777.45
    methyl acetate 389.88
    THF 912.03
    2-butanone 349.38
    n-pentanol 317.75
    sec-butanol 409.71
    n-hexane 136.0
    ethylene glycol 210.94
    NMP 812.32
    cyclohexane 155.24
    DMSO 501.01
    n-butyl acetate 283.13
    n-octanol 207.23
    chloroform 1218.84
    n-propyl acetate 202.76
    acetic acid 813.95
    dichloromethane 733.64
    cyclohexanone 536.41
    propylene glycol 336.19
    isopropyl acetate 237.87
    DMAc 989.04
    2-ethoxyethanol 370.25
    isopentanol 360.47
    n-heptane 70.97
    ethyl formate 282.4
    1,2-dichloroethane 430.64
    n-hexanol 493.75
    2-methoxyethanol 702.05
    isobutyl acetate 160.76
    tetrachloromethane 116.7
    n-pentyl acetate 163.49
    transcutol 1164.04
    n-heptanol 161.27
    ethylbenzene 125.8
    MIBK 211.25
    2-propoxyethanol 700.34
    tert-butanol 567.57
    MTBE 383.79
    2-butoxyethanol 287.72
    propionic acid 485.02
    o-xylene 134.74
    formic acid 331.13
    diethyl ether 392.79
    m-xylene 139.07
    p-xylene 167.58
    chlorobenzene 249.07
    dimethyl carbonate 194.48
    n-octane 27.11
    formamide 268.74
    cyclopentanone 499.7
    2-pentanone 293.11
    anisole 262.49
    cyclopentyl methyl ether 400.16
    gamma-butyrolactone 605.63
    1-methoxy-2-propanol 550.25
    pyridine 407.51
    3-pentanone 251.12
    furfural 549.08
    n-dodecane 26.94
    diethylene glycol 495.65
    diisopropyl ether 132.81
    tert-amyl alcohol 409.08
    acetylacetone 346.51
    n-hexadecane 29.44
    acetophenone 230.43
    methyl propionate 316.13
    isopentyl acetate 263.49
    trichloroethylene 765.64
    n-nonanol 185.25
    cyclohexanol 414.31
    benzyl alcohol 220.5
    2-ethylhexanol 235.95
    isooctanol 124.45
    dipropyl ether 242.27
    1,2-dichlorobenzene 236.19
    ethyl lactate 175.97
    propylene carbonate 431.35
    n-methylformamide 397.05
    2-pentanol 312.8
    n-pentane 99.7
    1-propoxy-2-propanol 445.41
    1-methoxy-2-propyl acetate 340.17
    2-(2-methoxypropoxy) propanol 351.41
    mesitylene 98.85
    ε-caprolactone 463.3
    p-cymene 86.97
    epichlorohydrin 574.79
    1,1,1-trichloroethane 411.23
    2-aminoethanol 379.74
    morpholine-4-carbaldehyde 815.33
    sulfolane 595.76
    2,2,4-trimethylpentane 47.31
    2-methyltetrahydrofuran 573.17
    n-hexyl acetate 313.11
    isooctane 33.83
    2-(2-butoxyethoxy)ethanol 452.21
    sec-butyl acetate 159.14
    tert-butyl acetate 275.06
    decalin 71.49
    glycerin 381.73
    diglyme 621.28
    acrylic acid 392.61
    isopropyl myristate 129.96
    n-butyric acid 540.92
    acetyl acetate 293.36
    di(2-ethylhexyl) phthalate 151.55
    ethyl propionate 214.78
    nitromethane 723.71
    1,2-diethoxyethane 307.59
    benzonitrile 251.78
    trioctyl phosphate 101.27
    1-bromopropane 299.3
    gamma-valerolactone 731.14
    n-decanol 140.78
    triethyl phosphate 133.1
    4-methyl-2-pentanol 179.57
    propionitrile 280.46
    vinylene carbonate 400.52
    1,1,2-trichlorotrifluoroethane 567.09
    DMS 293.38
    cumene 98.2
    2-octanol 112.13
    2-hexanone 218.55
    octyl acetate 176.62
    limonene 136.63
    1,2-dimethoxyethane 593.69
    ethyl orthosilicate 130.16
    tributyl phosphate 135.02
    diacetone alcohol 335.94
    N,N-dimethylaniline 198.12
    acrylonitrile 303.76
    aniline 246.64
    1,3-propanediol 420.76
    bromobenzene 220.52
    dibromomethane 512.58
    1,1,2,2-tetrachloroethane 747.52
    2-methyl-cyclohexyl acetate 203.55
    tetrabutyl urea 180.41
    diisobutyl methanol 115.94
    2-phenylethanol 274.1
    styrene 143.34
    dioctyl adipate 195.01
    dimethyl sulfate 266.74
    ethyl butyrate 208.88
    methyl lactate 242.7
    butyl lactate 185.5
    diethyl carbonate 175.2
    propanediol butyl ether 320.69
    triethyl orthoformate 180.31
    p-tert-butyltoluene 91.58
    methyl 4-tert-butylbenzoate 243.95
    morpholine 860.51
    tert-butylamine 377.07
    n-dodecanol 109.96
    dimethoxymethane 494.24
    ethylene carbonate 350.87
    cyrene 280.85
    2-ethoxyethyl acetate 238.41
    2-ethylhexyl acetate 211.95
    1,2,4-trichlorobenzene 280.51
    4-methylpyridine 414.36
    dibutyl ether 211.5
    2,6-dimethyl-4-heptanol 115.94
    DEF 403.58
    dimethyl isosorbide 470.6
    tetrachloroethylene 431.09
    eugenol 247.34
    triacetin 313.54
    span 80 336.73
    1,4-butanediol 192.85
    1,1-dichloroethane 445.61
    2-methyl-1-pentanol 260.92
    methyl formate 340.08
    2-methyl-1-butanol 348.88
    n-decane 43.38
    butyronitrile 306.44
    3,7-dimethyl-1-octanol 196.17
    1-chlorooctane 134.78
    1-chlorotetradecane 62.77
    n-nonane 44.19
    undecane 32.8
    tert-butylcyclohexane 69.45
    cyclooctane 50.85
    cyclopentanol 405.08
    tetrahydropyran 670.72
    tert-amyl methyl ether 299.19
    2,5,8-trioxanonane 484.51
    1-hexene 266.47
    2-isopropoxyethanol 257.03
    2,2,2-trifluoroethanol 270.41
    methyl butyrate 266.97

    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