Isoamyl pyruvate

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  • Identifiers

    CAS number
    7779-72-8

    Molecular formula
    C8H14O3

    SMILES
    CC(C)CCOC(=O)C(=O)C

  • Odor profile

    Fragrance
    Fruity 89.92%
    Sweet 75.95%
    Caramellic 72.37%
    Winey 46.26%
    Herbal 41.71%
    Buttery 40.19%
    Creamy 40.11%
    Floral 36.09%
    Oily 35.38%
    Rummy 34.7%

     

    Flavor
    Fruity 74.5%
    Sweet 46.64%
    Berry 34.99%
    Creamy 34.31%
    Tropical 32.69%
    Green 31.01%
    Oily 30.97%
    Butter 28.01%
    Cheese 26.06%
    Caramel 25.2%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    7.97 (neutral)

    Molecular weight
    158.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 185.00 °C. @ 760.00 mm Hg

    Flash point

    • 61.39 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • Isoamyl pyruvate
    • 3-Methylbutyl 2-oxopropanoate
    • 7779-72-8
    • Isopentyl pyruvate
    • Pyruvic acid, isopentyl ester
    • FEMA No. 2083
    • Propanoic acid, 2-oxo-, 3-methylbutyl ester
    • FZ347HUW87
    • EINECS 231-934-9
    • UNII-FZ347HUW87
    • Isopentyl 2-oxopropanoate
    • ISOAMYL PYRUVATE [FHFI]
    • DTXSID80228407
    • ISOPENTYL ALCOHOL, PYRUVATE
    • FEMA 2083
    • iso-Amyl pyruvate
    • Brenztraubensaureisoamylester
    • SCHEMBL996968
    • DTXCID60150898
    • CHEBI:173675
    • 2-Oxo-propanoic acid 3-methylbutyl ester
    • LS-13481
    • Propanoic acid,2-oxo-,3-methylbutyl ester
    • DB-240405
    • NS00022790
    • Q27278328
    • 231-934-9

  • Applications

    Isoamyl pyruvate, CAS number: 7779-72-8, is primarily used as an intermediate in the synthesis of fragrance and flavor compounds, acting as a building block for fruity aroma notes in perfumery and flavor formulations. In cosmetics and personal care, it is commonly considered as a fragrance ingredient or synthesis precursor. In industrial manufacturing, it can serve as a reagent for esterification and related organic syntheses, enabling the preparation of related aroma esters. It may also be evaluated for use in household products as a fragrance component and in coatings or inks where fragrance additives are desired, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1153.63
    methanol 1526.68
    isopropanol 769.6
    water 5.1
    ethyl acetate 822.14
    n-propanol 810.59
    acetone 1462.78
    n-butanol 693.72
    acetonitrile 779.34
    DMF 1650.99
    toluene 183.59
    isobutanol 599.97
    1,4-dioxane 875.46
    methyl acetate 877.18
    THF 1375.11
    2-butanone 978.64
    n-pentanol 439.6
    sec-butanol 785.43
    n-hexane 46.4
    ethylene glycol 323.95
    NMP 1950.41
    cyclohexane 76.88
    DMSO 1634.54
    n-butyl acetate 588.08
    n-octanol 174.03
    chloroform 1704.22
    n-propyl acetate 430.46
    acetic acid 2651.97
    dichloromethane 1333.74
    cyclohexanone 1510.2
    propylene glycol 427.26
    isopropyl acetate 463.52
    DMAc 1282.36
    2-ethoxyethanol 685.54
    isopentanol 612.84
    n-heptane 14.84
    ethyl formate 641.71
    1,2-dichloroethane 1129.71
    n-hexanol 424.63
    2-methoxyethanol 1354.54
    isobutyl acetate 245.51
    tetrachloromethane 241.31
    n-pentyl acetate 288.9
    transcutol 2327.29
    n-heptanol 166.9
    ethylbenzene 153.19
    MIBK 405.86
    2-propoxyethanol 706.98
    tert-butanol 1003.02
    MTBE 616.17
    2-butoxyethanol 386.4
    propionic acid 1165.19
    o-xylene 192.92
    formic acid 1150.34
    diethyl ether 435.48
    m-xylene 173.89
    p-xylene 221.9
    chlorobenzene 515.74
    dimethyl carbonate 251.89
    n-octane 7.32
    formamide 1623.71
    cyclopentanone 1568.97
    2-pentanone 717.64
    anisole 377.04
    cyclopentyl methyl ether 617.63
    gamma-butyrolactone 1835.85
    1-methoxy-2-propanol 843.79
    pyridine 894.67
    3-pentanone 486.34
    furfural 1534.74
    n-dodecane 6.28
    diethylene glycol 626.65
    diisopropyl ether 132.47
    tert-amyl alcohol 955.81
    acetylacetone 855.04
    n-hexadecane 7.46
    acetophenone 468.55
    methyl propionate 610.24
    isopentyl acetate 547.51
    trichloroethylene 2582.52
    n-nonanol 145.36
    cyclohexanol 748.05
    benzyl alcohol 398.63
    2-ethylhexanol 242.97
    isooctanol 141.85
    dipropyl ether 142.12
    1,2-dichlorobenzene 560.93
    ethyl lactate 244.33
    propylene carbonate 1015.01
    n-methylformamide 1134.71
    2-pentanol 473.78
    n-pentane 35.8
    1-propoxy-2-propanol 470.13
    1-methoxy-2-propyl acetate 545.11
    2-(2-methoxypropoxy) propanol 413.76
    mesitylene 121.52
    ε-caprolactone 1257.09
    p-cymene 102.98
    epichlorohydrin 1636.66
    1,1,1-trichloroethane 1047.51
    2-aminoethanol 598.19
    morpholine-4-carbaldehyde 1431.12
    sulfolane 2059.93
    2,2,4-trimethylpentane 35.2
    2-methyltetrahydrofuran 1213.68
    n-hexyl acetate 469.56
    isooctane 22.01
    2-(2-butoxyethoxy)ethanol 597.28
    sec-butyl acetate 306.12
    tert-butyl acetate 540.42
    decalin 48.8
    glycerin 550.73
    diglyme 968.99
    acrylic acid 1149.18
    isopropyl myristate 121.53
    n-butyric acid 1374.5
    acetyl acetate 565.75
    di(2-ethylhexyl) phthalate 168.63
    ethyl propionate 364.86
    nitromethane 3222.28
    1,2-diethoxyethane 425.87
    benzonitrile 512.03
    trioctyl phosphate 103.32
    1-bromopropane 428.32
    gamma-valerolactone 1814.71
    n-decanol 97.04
    triethyl phosphate 150.99
    4-methyl-2-pentanol 237.16
    propionitrile 521.78
    vinylene carbonate 887.23
    1,1,2-trichlorotrifluoroethane 1584.93
    DMS 430.13
    cumene 117.44
    2-octanol 120.87
    2-hexanone 456.44
    octyl acetate 176.9
    limonene 169.2
    1,2-dimethoxyethane 867.03
    ethyl orthosilicate 145.97
    tributyl phosphate 157.68
    diacetone alcohol 749.54
    N,N-dimethylaniline 274.09
    acrylonitrile 769.23
    aniline 476.71
    1,3-propanediol 819.07
    bromobenzene 449.88
    dibromomethane 856.09
    1,1,2,2-tetrachloroethane 2267.36
    2-methyl-cyclohexyl acetate 309.76
    tetrabutyl urea 187.85
    diisobutyl methanol 131.01
    2-phenylethanol 383.76
    styrene 188.83
    dioctyl adipate 227.88
    dimethyl sulfate 499.12
    ethyl butyrate 310.54
    methyl lactate 384.48
    butyl lactate 301.74
    diethyl carbonate 218.46
    propanediol butyl ether 488.79
    triethyl orthoformate 198.82
    p-tert-butyltoluene 98.3
    methyl 4-tert-butylbenzoate 339.51
    morpholine 1303.46
    tert-butylamine 512.17
    n-dodecanol 65.95
    dimethoxymethane 569.61
    ethylene carbonate 678.11
    cyrene 452.96
    2-ethoxyethyl acetate 434.9
    2-ethylhexyl acetate 396.11
    1,2,4-trichlorobenzene 705.55
    4-methylpyridine 966.02
    dibutyl ether 148.84
    2,6-dimethyl-4-heptanol 131.01
    DEF 877.52
    dimethyl isosorbide 669.42
    tetrachloroethylene 1376.32
    eugenol 359.81
    triacetin 422.76
    span 80 375.6
    1,4-butanediol 298.06
    1,1-dichloroethane 1044.13
    2-methyl-1-pentanol 477.59
    methyl formate 856.08
    2-methyl-1-butanol 636.57
    n-decane 11.04
    butyronitrile 530.62
    3,7-dimethyl-1-octanol 210.92
    1-chlorooctane 89.06
    1-chlorotetradecane 29.32
    n-nonane 10.28
    undecane 8.02
    tert-butylcyclohexane 41.7
    cyclooctane 20.83
    cyclopentanol 833.44
    tetrahydropyran 841.38
    tert-amyl methyl ether 477.16
    2,5,8-trioxanonane 611.19
    1-hexene 188.55
    2-isopropoxyethanol 444.12
    2,2,2-trifluoroethanol 837.27
    methyl butyrate 588.79

    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