Butyl phenylacetate

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  • Identifiers

    CAS number
    122-43-0

    Molecular formula
    C12H16O2

    SMILES
    CCCCOC(=O)CC1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1932.0

  • Odor profile

    Fragrance
    Sweet 84.82%
    Floral 81.49%
    Honey 78.71%
    Rose 73.43%
    Fruity 64.4%
    Balsamic 55.87%
    Cocoa 47.04%
    Chocolate 44.38%
    Waxy 39.55%
    Powdery 38.93%

     

    Flavor
    Sweet 69.7%
    Honey 68.67%
    Rose 67.36%
    Floral 60.66%
    Balsam 56.14%
    Chocolate 48.4%
    Waxy 41.02%
    Fruity 39.9%
    Hyacinth 36.32%
    Cocoa 33.69%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.29 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 133.00 to 135.00 °C. @ 15.00 mm Hg

    Flash point

    • 115.93 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in oils
    • 1 mL in 1 mL 95% ethanol (in ethanol)

  • Synonyms

    • Butyl phenylacetate
    • butyl 2-phenylacetate
    • 122-43-0
    • Benzeneacetic acid, butyl ester
    • n-Butyl phenylacetate
    • Butyl benzene acetate
    • Butyl alpha-toluate
    • Butyl benzeneacetate
    • Butyl phenylethanoate
    • Phenylethanoic acid butyl ester
    • ACETIC ACID, PHENYL-, BUTYL ESTER
    • FEMA No. 2209
    • Phenylacetic acid butyl ester
    • UNII-TR6RZ109SI
    • EINECS 204-543-6
    • TR6RZ109SI
    • BRN 2046682
    • 2-phenylacetic acid butyl ester
    • AI3-02942
    • n-Butyl phenyl acetate
    • BUTYL .ALPHA.-TOLUATE
    • DTXSID9059541
    • BUTYL PHENYLACETATE [FCC]
    • BUTYL PHENYLACETATE [FHFI]
    • 4-09-00-01619 (Beilstein Handbook Reference)
    • BUTYL PHENYL ACETATE
    • Butylphenylacetat
    • Benzoate butyl ester
    • N-Butyl benzoic acid
    • Benzoate, butyl ester
    • Benzoate N-butyl ester
    • SCHEMBL456516
    • DTXCID8033728
    • FEMA 2209
    • CHEBI:179903
    • AKOS015890782
    • Butyl phenylacetate, >=98%, FCC, FG
    • AS-77100
    • CS-0456232
    • NS00012061
    • Q27290201
    • 204-543-6

  • Applications

    Butyl phenylacetate (CAS 122-43-0) is an aromatic ester used primarily as a fragrance and flavor ingredient in fine fragrances, cosmetics and personal care, soaps and detergents, household cleaners, and air-care products, prized for its sweet, floral, honey-like, slightly fruity character; in foods and beverages it is employed at very low levels to round out honeyed, floral and fruity notes in confections, baked goods, beverages and chewing gum; in formulations it acts as a modifier and soft fixative that smooths harsh edges, enhances bloom, improves substantivity and blends well with floral, fruity, balsamic and gourmand profiles, and it is also suitable for candles, reed diffusers and room sprays; usage levels should follow applicable safety standards and regulatory limits (e.g., IFRA and local regulations).

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1622.21
    methanol 1930.37
    isopropanol 819.2
    water 0.29
    ethyl acetate 874.19
    n-propanol 953.23
    acetone 1415.33
    n-butanol 780.06
    acetonitrile 1256.69
    DMF 1765.47
    toluene 281.04
    isobutanol 602.36
    1,4-dioxane 1308.34
    methyl acetate 708.53
    THF 1238.75
    2-butanone 829.45
    n-pentanol 487.52
    sec-butanol 585.95
    n-hexane 50.73
    ethylene glycol 177.32
    NMP 822.22
    cyclohexane 102.1
    DMSO 1943.08
    n-butyl acetate 605.19
    n-octanol 162.48
    chloroform 2540.99
    n-propyl acetate 456.23
    acetic acid 928.91
    dichloromethane 2489.79
    cyclohexanone 1104.85
    propylene glycol 306.53
    isopropyl acetate 430.56
    DMAc 1056.99
    2-ethoxyethanol 581.2
    isopentanol 535.12
    n-heptane 25.57
    ethyl formate 475.77
    1,2-dichloroethane 1741.71
    n-hexanol 469.66
    2-methoxyethanol 1096.27
    isobutyl acetate 276.41
    tetrachloromethane 134.59
    n-pentyl acetate 229.42
    transcutol 2304.42
    n-heptanol 141.48
    ethylbenzene 181.49
    MIBK 341.31
    2-propoxyethanol 682.74
    tert-butanol 677.67
    MTBE 476.01
    2-butoxyethanol 300.83
    propionic acid 580.74
    o-xylene 160.61
    formic acid 224.56
    diethyl ether 758.67
    m-xylene 171.66
    p-xylene 224.04
    chlorobenzene 574.67
    dimethyl carbonate 240.3
    n-octane 12.84
    formamide 426.59
    cyclopentanone 1062.81
    2-pentanone 666.94
    anisole 453.9
    cyclopentyl methyl ether 485.94
    gamma-butyrolactone 1029.11
    1-methoxy-2-propanol 730.5
    pyridine 1173.19
    3-pentanone 473.05
    furfural 885.68
    n-dodecane 14.78
    diethylene glycol 513.35
    diisopropyl ether 141.44
    tert-amyl alcohol 475.12
    acetylacetone 712.84
    n-hexadecane 17.01
    acetophenone 396.22
    methyl propionate 565.84
    isopentyl acetate 464.11
    trichloroethylene 2654.18
    n-nonanol 143.83
    cyclohexanol 535.75
    benzyl alcohol 361.26
    2-ethylhexanol 237.5
    isooctanol 121.08
    dipropyl ether 271.92
    1,2-dichlorobenzene 512.58
    ethyl lactate 200.98
    propylene carbonate 576.05
    n-methylformamide 653.97
    2-pentanol 399.33
    n-pentane 32.6
    1-propoxy-2-propanol 441.22
    1-methoxy-2-propyl acetate 452.7
    2-(2-methoxypropoxy) propanol 370.46
    mesitylene 108.62
    ε-caprolactone 757.71
    p-cymene 96.49
    epichlorohydrin 1450.07
    1,1,1-trichloroethane 933.65
    2-aminoethanol 450.84
    morpholine-4-carbaldehyde 849.08
    sulfolane 1101.61
    2,2,4-trimethylpentane 21.99
    2-methyltetrahydrofuran 818.84
    n-hexyl acetate 361.03
    isooctane 18.4
    2-(2-butoxyethoxy)ethanol 527.57
    sec-butyl acetate 280.52
    tert-butyl acetate 392.8
    decalin 49.39
    glycerin 315.39
    diglyme 1003.02
    acrylic acid 479.22
    isopropyl myristate 141.65
    n-butyric acid 880.76
    acetyl acetate 483.84
    di(2-ethylhexyl) phthalate 145.25
    ethyl propionate 389.39
    nitromethane 1478.12
    1,2-diethoxyethane 629.64
    benzonitrile 497.23
    trioctyl phosphate 94.99
    1-bromopropane 769.23
    gamma-valerolactone 1143.93
    n-decanol 108.37
    triethyl phosphate 156.14
    4-methyl-2-pentanol 182.71
    propionitrile 735.59
    vinylene carbonate 585.76
    1,1,2-trichlorotrifluoroethane 815.34
    DMS 350.04
    cumene 118.73
    2-octanol 97.69
    2-hexanone 478.02
    octyl acetate 177.35
    limonene 151.26
    1,2-dimethoxyethane 1007.14
    ethyl orthosilicate 140.28
    tributyl phosphate 136.95
    diacetone alcohol 424.43
    N,N-dimethylaniline 254.5
    acrylonitrile 877.31
    aniline 422.51
    1,3-propanediol 584.39
    bromobenzene 627.55
    dibromomethane 1553.67
    1,1,2,2-tetrachloroethane 2197.71
    2-methyl-cyclohexyl acetate 253.06
    tetrabutyl urea 181.72
    diisobutyl methanol 125.81
    2-phenylethanol 331.33
    styrene 286.54
    dioctyl adipate 228.91
    dimethyl sulfate 351.33
    ethyl butyrate 370.14
    methyl lactate 270.73
    butyl lactate 215.95
    diethyl carbonate 270.43
    propanediol butyl ether 309.28
    triethyl orthoformate 226.82
    p-tert-butyltoluene 88.18
    methyl 4-tert-butylbenzoate 260.32
    morpholine 1637.91
    tert-butylamine 376.62
    n-dodecanol 84.53
    dimethoxymethane 788.14
    ethylene carbonate 490.46
    cyrene 273.67
    2-ethoxyethyl acetate 368.04
    2-ethylhexyl acetate 329.08
    1,2,4-trichlorobenzene 552.1
    4-methylpyridine 916.49
    dibutyl ether 264.84
    2,6-dimethyl-4-heptanol 125.81
    DEF 732.81
    dimethyl isosorbide 507.91
    tetrachloroethylene 1121.94
    eugenol 299.5
    triacetin 342.98
    span 80 296.24
    1,4-butanediol 220.54
    1,1-dichloroethane 1309.96
    2-methyl-1-pentanol 375.4
    methyl formate 459.86
    2-methyl-1-butanol 489.71
    n-decane 22.51
    butyronitrile 766.51
    3,7-dimethyl-1-octanol 180.4
    1-chlorooctane 126.37
    1-chlorotetradecane 51.9
    n-nonane 20.57
    undecane 17.59
    tert-butylcyclohexane 42.19
    cyclooctane 21.27
    cyclopentanol 471.77
    tetrahydropyran 1240.82
    tert-amyl methyl ether 289.95
    2,5,8-trioxanonane 680.32
    1-hexene 308.7
    2-isopropoxyethanol 371.72
    2,2,2-trifluoroethanol 193.05
    methyl butyrate 571.74

    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

Botanical

Name CAS Botanical Proportion
Osmanthus concentrate 1 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.25%
Osmanthus concentrate 2 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.12%