Propanoic acid, 2-methyl-, 1-methyl-2-oxopropyl ester

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  • Identifiers

    CAS number
    85508-09-4

    Molecular formula
    C8H14O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 95.79%
    Caramellic 52.87%
    Buttery 49.38%
    Sweet 47.18%
    Berry 39.28%
    Creamy 37.27%
    Ethereal 36.7%
    Apple 35.13%
    Tropical 34.03%
    Pineapple 32.88%

     

    Flavor
    Fruity 80.5%
    Sweet 55.03%
    Creamy 52.17%
    Buttery 43.03%
    Butter 41.91%
    Berry 40.43%
    Cheese 35.16%
    Tropical 35.11%
    Caramel 32.55%
    Fatty 32.44%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    7.85 (neutral)

    Molecular weight
    158.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    182°C

    Flash point

    • 68.82 ˚C est.

  • Synonyms

    • Propanoic acid, 2-methyl-, 1-methyl-2-oxopropyl ester
    • RefChem:869293
    • 1-Methyl-2-oxopropyl isobutyrate
    • 85508-09-4
    • EINECS 287-433-0
    • 3-OXOBUTAN-2-YL 2-METHYLPROPANOATE
    • SCHEMBL682078
    • GHZUTKPCCBPMOD-UHFFFAOYSA-N
    • DTXSID601006065
    • NS00066235
    • 85508-09-4

  • Applications

    Propanoic acid, 2-methyl-, 1-methyl-2-oxopropyl ester (CAS 85508-09-4) is primarily used as an intermediate in organic synthesis, serving as a precursor to pharmaceutical and fine-chemical compounds in industrial manufacturing; it can function as a reactive ester in formulations for coatings, inks and adhesives, enabling acyl transfer or crosslinking under suitable conditions; the α-ketoester functionality provides a handle for further transformations in chemical synthesis toward specialty intermediates; in perfumery and cosmetics, it may be evaluated as an aroma-related ingredient or precursor; it can also act as a building block in polymer or plastics chemistry, contributing to tailored properties in specialty polymers; usages are subject to local regulations and formulation specifics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1356.87
    methanol 1811.22
    isopropanol 1286.74
    water 43.7
    ethyl acetate 811.7
    n-propanol 1047.48
    acetone 1495.96
    n-butanol 897.93
    acetonitrile 1618.17
    DMF 1560.41
    toluene 492.73
    isobutanol 863.59
    1,4-dioxane 1620.9
    methyl acetate 1083.18
    THF 1320.13
    2-butanone 1160.28
    n-pentanol 762.89
    sec-butanol 1256.86
    n-hexane 148.86
    ethylene glycol 311.91
    NMP 1393.64
    cyclohexane 228.25
    DMSO 1202.7
    n-butyl acetate 607.17
    n-octanol 487.81
    chloroform 2779.93
    n-propyl acetate 596.18
    acetic acid 1160.74
    dichloromethane 2751.77
    cyclohexanone 1359.65
    propylene glycol 400.41
    isopropyl acetate 500.94
    DMAc 1688.15
    2-ethoxyethanol 923.9
    isopentanol 799.07
    n-heptane 88.47
    ethyl formate 968.38
    1,2-dichloroethane 1328.46
    n-hexanol 610.31
    2-methoxyethanol 1260.85
    isobutyl acetate 345.25
    tetrachloromethane 487.9
    n-pentyl acetate 448.79
    transcutol 1163.18
    n-heptanol 383.84
    ethylbenzene 451.04
    MIBK 454.92
    2-propoxyethanol 714.19
    tert-butanol 1492.59
    MTBE 1060.81
    2-butoxyethanol 554.99
    propionic acid 868.29
    o-xylene 491.75
    formic acid 608.75
    diethyl ether 720.65
    m-xylene 357.11
    p-xylene 714.75
    chlorobenzene 673.12
    dimethyl carbonate 284.83
    n-octane 62.11
    formamide 894.73
    cyclopentanone 1298.48
    2-pentanone 751.92
    anisole 740.78
    cyclopentyl methyl ether 630.96
    gamma-butyrolactone 1565.94
    1-methoxy-2-propanol 800.02
    pyridine 1199.95
    3-pentanone 609.52
    furfural 1515.46
    n-dodecane 55.93
    diethylene glycol 509.65
    diisopropyl ether 241.66
    tert-amyl alcohol 1363.36
    acetylacetone 830.15
    n-hexadecane 61.34
    acetophenone 772.73
    methyl propionate 626.37
    isopentyl acetate 560.15
    trichloroethylene 2361.15
    n-nonanol 391.48
    cyclohexanol 837.44
    benzyl alcohol 693.8
    2-ethylhexanol 399.8
    isooctanol 310.8
    dipropyl ether 336.32
    1,2-dichlorobenzene 647.62
    ethyl lactate 291.53
    propylene carbonate 938.92
    n-methylformamide 1081.62
    2-pentanol 665.09
    n-pentane 142.87
    1-propoxy-2-propanol 493.02
    1-methoxy-2-propyl acetate 408.81
    2-(2-methoxypropoxy) propanol 444.73
    mesitylene 235.67
    ε-caprolactone 1152.0
    p-cymene 252.86
    epichlorohydrin 1512.76
    1,1,1-trichloroethane 1369.59
    2-aminoethanol 585.98
    morpholine-4-carbaldehyde 1371.45
    sulfolane 1374.36
    2,2,4-trimethylpentane 114.97
    2-methyltetrahydrofuran 1233.39
    n-hexyl acetate 671.15
    isooctane 61.53
    2-(2-butoxyethoxy)ethanol 555.94
    sec-butyl acetate 400.48
    tert-butyl acetate 503.49
    decalin 125.0
    glycerin 412.46
    diglyme 1079.7
    acrylic acid 741.3
    isopropyl myristate 243.93
    n-butyric acid 928.26
    acetyl acetate 556.33
    di(2-ethylhexyl) phthalate 236.9
    ethyl propionate 492.54
    nitromethane 1840.17
    1,2-diethoxyethane 577.98
    benzonitrile 923.95
    trioctyl phosphate 191.72
    1-bromopropane 868.36
    gamma-valerolactone 1644.35
    n-decanol 280.78
    triethyl phosphate 255.38
    4-methyl-2-pentanol 354.68
    propionitrile 932.26
    vinylene carbonate 957.4
    1,1,2-trichlorotrifluoroethane 1039.48
    DMS 442.66
    cumene 329.97
    2-octanol 352.63
    2-hexanone 666.36
    octyl acetate 329.94
    limonene 334.93
    1,2-dimethoxyethane 1562.54
    ethyl orthosilicate 229.12
    tributyl phosphate 226.29
    diacetone alcohol 573.61
    N,N-dimethylaniline 579.34
    acrylonitrile 1184.2
    aniline 585.02
    1,3-propanediol 778.64
    bromobenzene 694.09
    dibromomethane 1774.5
    1,1,2,2-tetrachloroethane 1855.7
    2-methyl-cyclohexyl acetate 396.06
    tetrabutyl urea 297.73
    diisobutyl methanol 227.02
    2-phenylethanol 496.01
    styrene 513.88
    dioctyl adipate 337.07
    dimethyl sulfate 462.65
    ethyl butyrate 494.14
    methyl lactate 315.6
    butyl lactate 326.26
    diethyl carbonate 370.72
    propanediol butyl ether 503.2
    triethyl orthoformate 308.46
    p-tert-butyltoluene 228.23
    methyl 4-tert-butylbenzoate 494.78
    morpholine 1514.47
    tert-butylamine 994.61
    n-dodecanol 214.37
    dimethoxymethane 801.63
    ethylene carbonate 765.01
    cyrene 451.03
    2-ethoxyethyl acetate 491.59
    2-ethylhexyl acetate 439.49
    1,2,4-trichlorobenzene 788.28
    4-methylpyridine 1305.1
    dibutyl ether 432.83
    2,6-dimethyl-4-heptanol 227.02
    DEF 932.45
    dimethyl isosorbide 632.77
    tetrachloroethylene 1204.35
    eugenol 483.94
    triacetin 533.83
    span 80 395.69
    1,4-butanediol 440.77
    1,1-dichloroethane 1564.35
    2-methyl-1-pentanol 756.33
    methyl formate 951.22
    2-methyl-1-butanol 818.01
    n-decane 91.99
    butyronitrile 974.65
    3,7-dimethyl-1-octanol 410.37
    1-chlorooctane 303.66
    1-chlorotetradecane 130.1
    n-nonane 91.55
    undecane 68.64
    tert-butylcyclohexane 130.08
    cyclooctane 66.07
    cyclopentanol 910.11
    tetrahydropyran 1193.92
    tert-amyl methyl ether 763.71
    2,5,8-trioxanonane 682.16
    1-hexene 460.68
    2-isopropoxyethanol 633.46
    2,2,2-trifluoroethanol 491.09
    methyl butyrate 802.65

    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