Pentanoic acid, 2-acetyl-, ethyl ester

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  • Identifiers

    CAS number
    1540-28-9

    Molecular formula
    C9H16O3

    SMILES
    CCCC(C(=O)C)C(=O)OCC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 96.21%
    Green 68.97%
    Herbal 59.36%
    Apple 59.19%
    Winey 55.44%
    Floral 52.69%
    Sweet 41.78%
    Caramellic 40.78%
    Tropical 35.93%
    Pineapple 35.72%

     

    Flavor
    Fruity 87.25%
    Berry 43.62%
    Pineapple 40.25%
    Tropical 38.69%
    Cheese 38.6%
    Sweet 33.54%
    Fruit 33.28%
    Grape 32.84%
    Fatty 30.97%
    Apple 30.54%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.19 (weak base)

    Molecular weight
    172.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    204°C

    Flash point

    • 81.7 ˚C est.

  • Synonyms

    • 1540-28-9
    • Ethyl 2-acetylvalerate
    • Pentanoic acid, 2-acetyl-, ethyl ester
    • n-Amyl acetoacetate
    • Ethyl alpha-propylacetoacetate
    • NSC 6764
    • EINECS 216-269-4
    • NSC 67958
    • Valeric acid, 2-acetyl-, ethyl ester
    • AI3-06005
    • DTXSID40870885
    • RefChem:171439
    • DTXCID60818567
    • Ethyl 2-acetylpentanoate
    • Ethyl 2-propylacetoacetate
    • Ethyl 2-n-propylacetoacetate
    • MFCD00048563
    • 2-ACETYL-PENTANOIC ACID ETHYL ESTER
    • Ethyl .alpha.-propylacetoacetate
    • Ethyl2-acetylpentanoate
    • Ethyl 2-propyl-3-oxobutanoate
    • SCHEMBL3010250
    • SCHEMBL7812076
    • Ethyl 2-(n-propyl)acetoacetate
    • NSC6764
    • ALBB-021834
    • NSC-6764
    • NSC67958
    • NSC-67958
    • AKOS006220441
    • 2-Propyl-3-oxobutanoic acid ethyl ester
    • LS-06676
    • DB-043208
    • CS-0216383
    • NS00047596
    • EN300-41607
    • G92104
    • 540E289
    • 1540-28-9

  • Applications

    Pentanoic acid, 2-acetyl-, ethyl ester (CAS 1540-28-9) is primarily used as a fragrance ingredient in perfumery and cosmetics, contributing fruity and creamy notes; it may also be used in flavor applications and for aroma in food formulations. In household products, it provides scent in cleaners and air fresheners. In industrial manufacturing, it is used as an intermediate in organic synthesis to access other esters and aroma-related compounds. In coatings and inks, it can serve as a fragrance additive or processing aid.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1338.37
    methanol 1986.79
    isopropanol 1393.81
    water 3.53
    ethyl acetate 459.37
    n-propanol 1173.52
    acetone 993.29
    n-butanol 997.17
    acetonitrile 785.78
    DMF 1765.46
    toluene 387.69
    isobutanol 901.9
    1,4-dioxane 1421.62
    methyl acetate 583.38
    THF 1652.87
    2-butanone 697.17
    n-pentanol 699.06
    sec-butanol 1128.2
    n-hexane 107.34
    ethylene glycol 396.5
    NMP 1453.81
    cyclohexane 268.79
    DMSO 1286.62
    n-butyl acetate 363.48
    n-octanol 316.24
    chloroform 2563.92
    n-propyl acetate 281.78
    acetic acid 1325.08
    dichloromethane 1880.35
    cyclohexanone 1284.69
    propylene glycol 583.71
    isopropyl acetate 296.03
    DMAc 1219.19
    2-ethoxyethanol 626.88
    isopentanol 748.31
    n-heptane 49.08
    ethyl formate 518.0
    1,2-dichloroethane 1009.91
    n-hexanol 666.86
    2-methoxyethanol 1283.76
    isobutyl acetate 205.63
    tetrachloromethane 326.24
    n-pentyl acetate 271.02
    transcutol 853.91
    n-heptanol 249.52
    ethylbenzene 242.69
    MIBK 336.14
    2-propoxyethanol 791.12
    tert-butanol 1368.15
    MTBE 615.65
    2-butoxyethanol 349.74
    propionic acid 815.64
    o-xylene 278.36
    formic acid 383.93
    diethyl ether 512.1
    m-xylene 268.22
    p-xylene 331.39
    chlorobenzene 653.0
    dimethyl carbonate 209.11
    n-octane 29.98
    formamide 403.01
    cyclopentanone 1259.79
    2-pentanone 504.07
    anisole 422.1
    cyclopentyl methyl ether 657.68
    gamma-butyrolactone 1345.06
    1-methoxy-2-propanol 914.53
    pyridine 1074.68
    3-pentanone 379.18
    furfural 1154.8
    n-dodecane 30.56
    diethylene glycol 678.66
    diisopropyl ether 145.31
    tert-amyl alcohol 1036.3
    acetylacetone 519.53
    n-hexadecane 34.89
    acetophenone 404.58
    methyl propionate 428.54
    isopentyl acetate 347.53
    trichloroethylene 1976.79
    n-nonanol 253.97
    cyclohexanol 1148.25
    benzyl alcohol 480.15
    2-ethylhexanol 306.41
    isooctanol 203.67
    dipropyl ether 217.09
    1,2-dichlorobenzene 540.23
    ethyl lactate 233.85
    propylene carbonate 746.94
    n-methylformamide 817.84
    2-pentanol 605.74
    n-pentane 106.58
    1-propoxy-2-propanol 490.99
    1-methoxy-2-propyl acetate 349.44
    2-(2-methoxypropoxy) propanol 346.88
    mesitylene 179.63
    ε-caprolactone 944.34
    p-cymene 146.22
    epichlorohydrin 1312.23
    1,1,1-trichloroethane 1073.59
    2-aminoethanol 693.91
    morpholine-4-carbaldehyde 1142.67
    sulfolane 1601.37
    2,2,4-trimethylpentane 59.34
    2-methyltetrahydrofuran 1115.18
    n-hexyl acetate 457.67
    isooctane 43.81
    2-(2-butoxyethoxy)ethanol 439.44
    sec-butyl acetate 198.47
    tert-butyl acetate 348.36
    decalin 99.87
    glycerin 617.6
    diglyme 718.39
    acrylic acid 694.99
    isopropyl myristate 166.32
    n-butyric acid 944.14
    acetyl acetate 338.5
    di(2-ethylhexyl) phthalate 197.05
    ethyl propionate 260.59
    nitromethane 1271.71
    1,2-diethoxyethane 316.33
    benzonitrile 648.83
    trioctyl phosphate 151.44
    1-bromopropane 695.53
    gamma-valerolactone 1405.61
    n-decanol 182.78
    triethyl phosphate 159.98
    4-methyl-2-pentanol 297.49
    propionitrile 731.33
    vinylene carbonate 724.25
    1,1,2-trichlorotrifluoroethane 1002.98
    DMS 294.35
    cumene 171.13
    2-octanol 214.36
    2-hexanone 379.23
    octyl acetate 225.31
    limonene 231.29
    1,2-dimethoxyethane 997.2
    ethyl orthosilicate 146.13
    tributyl phosphate 166.36
    diacetone alcohol 499.87
    N,N-dimethylaniline 315.29
    acrylonitrile 836.54
    aniline 560.07
    1,3-propanediol 869.19
    bromobenzene 661.58
    dibromomethane 1330.5
    1,1,2,2-tetrachloroethane 1729.77
    2-methyl-cyclohexyl acetate 270.51
    tetrabutyl urea 234.93
    diisobutyl methanol 168.29
    2-phenylethanol 424.39
    styrene 303.23
    dioctyl adipate 247.4
    dimethyl sulfate 376.09
    ethyl butyrate 252.44
    methyl lactate 334.45
    butyl lactate 252.98
    diethyl carbonate 202.34
    propanediol butyl ether 416.64
    triethyl orthoformate 188.26
    p-tert-butyltoluene 145.78
    methyl 4-tert-butylbenzoate 347.16
    morpholine 1543.59
    tert-butylamine 760.47
    n-dodecanol 138.2
    dimethoxymethane 700.43
    ethylene carbonate 590.78
    cyrene 407.85
    2-ethoxyethyl acetate 296.48
    2-ethylhexyl acetate 260.4
    1,2,4-trichlorobenzene 632.76
    4-methylpyridine 1046.38
    dibutyl ether 225.23
    2,6-dimethyl-4-heptanol 168.29
    DEF 636.51
    dimethyl isosorbide 555.79
    tetrachloroethylene 1062.88
    eugenol 356.3
    triacetin 340.35
    span 80 374.93
    1,4-butanediol 433.19
    1,1-dichloroethane 1220.71
    2-methyl-1-pentanol 562.27
    methyl formate 648.97
    2-methyl-1-butanol 753.53
    n-decane 49.15
    butyronitrile 774.08
    3,7-dimethyl-1-octanol 269.73
    1-chlorooctane 195.48
    1-chlorotetradecane 81.11
    n-nonane 50.81
    undecane 37.4
    tert-butylcyclohexane 83.57
    cyclooctane 60.29
    cyclopentanol 1180.1
    tetrahydropyran 1345.98
    tert-amyl methyl ether 442.77
    2,5,8-trioxanonane 517.94
    1-hexene 342.32
    2-isopropoxyethanol 416.41
    2,2,2-trifluoroethanol 323.47
    methyl butyrate 416.17

    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