Amyl Benzoate

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  • Identifiers

    CAS number
    2049-96-9

    Molecular formula
    C12H16O2

    SMILES
    CCCCCOC(=O)C1=CC=CC=C1

    Safety labels

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1473.0
    • Carbowax: 1940.0

  • Odor profile

    Balsamic 79.79%
    Fruity 77.31%
    Sweet 71.05%
    Floral 70.6%
    Green 67.36%
    Herbal 60.58%
    Woody 41.62%
    Jasmin 31.45%
    Spicy 31.26%
    Rose 29.56%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    6.8 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    266°C

    Flash point est.
    117.56 ˚C

  • Synonyms

    • PENTYL BENZOATE
    • 2049-96-9
    • Amyl benzoate
    • Benzoic acid, pentyl ester
    • n-Pentyl benzoate
    • n-Amyl benzoate
    • EINECS 218-077-6
    • CLE7K4B29S
    • BRN 2046708
    • AI3-07998
    • DTXSID2051849
    • UNII-CLE7K4B29S
    • amylbenzoat
    • MFCD00048843
    • Benzoic acid,pentylester
    • Benzoic Acid Amyl Ester
    • benzoic acid pentyl ester
    • Benzoic acid, amyl ester
    • Pentyl benzoate, AldrichCPR
    • AMYL BENZOATE [INCI]
    • SCHEMBL132946
    • DTXCID0030405
    • CHEBI:195048
    • STL453642
    • AKOS015888440
    • B1095
    • CS-0324029
    • NS00011957
    • D97838
    • Q27275524
    • 218-077-6

  • Applications

    Amyl benzoate (CAS 2049-96-9) is widely used as a fragrance ingredient and fixative in perfumes, cosmetics, and personal care due to its sweet, fruity–floral, balsamic odor and moderate volatility; as a scenting/masking agent in household cleaners, air fresheners, and candles; as a solvent/co-solvent and coalescent for nitrocellulose, cellulose acetate, acrylics, alkyds, and epoxy resins in paints, inks, and adhesives, improving flow, gloss, and open time; as a mild plasticizer for cellulosics and films; as a food flavoring at low levels to impart banana/pear/rum notes in beverages, confections, and baked goods (where permitted); as an intermediate in organic synthesis and an analytical reference; valued for odor longevity, good solvency and resin compatibility, and typical ester biodegradability; note potential skin/eye irritation and handle/store in closed containers away from strong oxidizers and heat sources.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4159.67
    methanol 5528.81
    isopropanol 2121.61
    water 0.19
    ethyl acetate 4826.39
    n-propanol 3054.87
    acetone 5933.63
    n-butanol 2946.7
    acetonitrile 5974.99
    DMF 7193.67
    toluene 2139.69
    isobutanol 2228.09
    1,4-dioxane 3332.95
    methyl acetate 3359.4
    THF 3039.32
    2-butanone 4460.65
    n-pentanol 1654.98
    sec-butanol 2227.04
    n-hexane 307.98
    ethylene glycol 280.45
    NMP 3393.12
    cyclohexane 520.27
    DMSO 4969.27
    n-butyl acetate 3152.09
    n-octanol 568.64
    chloroform 8072.39
    n-propyl acetate 2544.55
    acetic acid 2594.06
    dichloromethane 9431.7
    cyclohexanone 5376.39
    propylene glycol 451.53
    isopropyl acetate 2155.78
    DMAc 4005.67
    2-ethoxyethanol 1748.21
    isopentanol 2376.1
    n-heptane 98.29
    ethyl formate 2196.56
    1,2-dichloroethane 8262.31
    n-hexanol 1681.23
    2-methoxyethanol 3433.45
    isobutyl acetate 1191.27
    tetrachloromethane 578.22
    n-pentyl acetate 1269.2
    transcutol 6959.8
    n-heptanol 541.98
    ethylbenzene 964.67
    MIBK 1633.45
    2-propoxyethanol 2240.03
    tert-butanol 1901.52
    MTBE 2397.48
    2-butoxyethanol 1013.84
    propionic acid 1895.09
    o-xylene 884.02
    formic acid 630.94
    diethyl ether 4110.01
    m-xylene 972.11
    p-xylene 1037.54
    chlorobenzene 3392.11
    dimethyl carbonate 1014.15
    n-octane 48.47
    formamide 1606.56
    cyclopentanone 4065.45
    2-pentanone 3922.32
    anisole 2021.76
    cyclopentyl methyl ether 2084.14
    gamma-butyrolactone 3927.88
    1-methoxy-2-propanol 2189.09
    pyridine 5741.86
    3-pentanone 2596.38
    furfural 3429.07
    n-dodecane 42.01
    diethylene glycol 1132.45
    diisopropyl ether 715.81
    tert-amyl alcohol 1829.01
    acetylacetone 3023.83
    n-hexadecane 51.34
    acetophenone 1758.08
    methyl propionate 3094.55
    isopentyl acetate 2196.6
    trichloroethylene 12076.14
    n-nonanol 487.05
    cyclohexanol 2077.25
    benzyl alcohol 1338.7
    2-ethylhexanol 864.38
    isooctanol 460.15
    dipropyl ether 1069.94
    1,2-dichlorobenzene 2546.52
    ethyl lactate 620.56
    propylene carbonate 2205.1
    n-methylformamide 3177.0
    2-pentanol 1725.26
    n-pentane 239.3
    1-propoxy-2-propanol 1476.99
    1-methoxy-2-propyl acetate 1669.13
    2-(2-methoxypropoxy) propanol 912.01
    mesitylene 483.3
    ε-caprolactone 3700.43
    p-cymene 340.1
    epichlorohydrin 6102.58
    1,1,1-trichloroethane 4573.82
    2-aminoethanol 961.85
    morpholine-4-carbaldehyde 2930.38
    sulfolane 3421.93
    2,2,4-trimethylpentane 107.43
    2-methyltetrahydrofuran 2929.61
    n-hexyl acetate 1628.06
    isooctane 87.46
    2-(2-butoxyethoxy)ethanol 1516.99
    sec-butyl acetate 1415.83
    tert-butyl acetate 1705.89
    decalin 204.26
    glycerin 514.26
    diglyme 2989.38
    acrylic acid 1577.5
    isopropyl myristate 475.72
    n-butyric acid 3585.85
    acetyl acetate 2001.0
    di(2-ethylhexyl) phthalate 355.56
    ethyl propionate 1962.77
    nitromethane 5652.19
    1,2-diethoxyethane 2739.83
    benzonitrile 2597.52
    trioctyl phosphate 268.8
    1-bromopropane 4351.51
    gamma-valerolactone 4442.71
    n-decanol 333.2
    triethyl phosphate 440.97
    4-methyl-2-pentanol 720.54
    propionitrile 3992.62
    vinylene carbonate 2258.53
    1,1,2-trichlorotrifluoroethane 2708.02
    DMS 1267.84
    cumene 484.18
    2-octanol 401.71
    2-hexanone 2418.12
    octyl acetate 613.84
    limonene 554.71
    1,2-dimethoxyethane 3463.18
    ethyl orthosilicate 423.62
    tributyl phosphate 410.81
    diacetone alcohol 1436.75
    N,N-dimethylaniline 993.26
    acrylonitrile 5138.67
    aniline 2261.56
    1,3-propanediol 1626.78
    bromobenzene 3718.68
    dibromomethane 6214.96
    1,1,2,2-tetrachloroethane 8939.26
    2-methyl-cyclohexyl acetate 805.66
    tetrabutyl urea 558.15
    diisobutyl methanol 383.67
    2-phenylethanol 1204.56
    styrene 1677.96
    dioctyl adipate 634.43
    dimethyl sulfate 1177.02
    ethyl butyrate 1598.33
    methyl lactate 824.5
    butyl lactate 803.56
    diethyl carbonate 932.71
    propanediol butyl ether 919.73
    triethyl orthoformate 743.62
    p-tert-butyltoluene 301.18
    methyl 4-tert-butylbenzoate 753.55
    morpholine 4827.82
    tert-butylamine 1337.54
    n-dodecanol 244.32
    dimethoxymethane 3114.29
    ethylene carbonate 1922.92
    cyrene 632.67
    2-ethoxyethyl acetate 1690.63
    2-ethylhexyl acetate 1617.62
    1,2,4-trichlorobenzene 2546.41
    4-methylpyridine 5840.11
    dibutyl ether 1156.83
    2,6-dimethyl-4-heptanol 383.67
    DEF 4885.24
    dimethyl isosorbide 1286.37
    tetrachloroethylene 4740.11
    eugenol 860.03
    triacetin 1033.73
    span 80 732.02
    1,4-butanediol 494.96
    1,1-dichloroethane 6862.03
    2-methyl-1-pentanol 1512.74
    methyl formate 1908.71
    2-methyl-1-butanol 2372.76
    n-decane 72.91
    butyronitrile 4463.85
    3,7-dimethyl-1-octanol 657.15
    1-chlorooctane 510.59
    1-chlorotetradecane 163.55
    n-nonane 70.96
    undecane 52.75
    tert-butylcyclohexane 158.42
    cyclooctane 118.47
    cyclopentanol 1445.33
    tetrahydropyran 4662.11
    tert-amyl methyl ether 1584.15
    2,5,8-trioxanonane 1682.58
    1-hexene 1585.34
    2-isopropoxyethanol 1174.1
    2,2,2-trifluoroethanol 556.48
    methyl butyrate 3148.03

    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
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 0.1%
Cascarilla 2 8007-06-5 Croton eluteria Bennett, fam. Euphorbiaceae 0.02%
Osmanthus concentrate 1 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.32%
Osmanthus concentrate 2 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.04%
Hedychium coronarium flower headspace (China) Hedychium coronarium Koenig, fam. Zingiberaceae 0.33%
Jasmine rose absolute (India) Gardenia jasminoides Ellis, fam. Rubiaceae 0.07%
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 0.01%