Isopropyl levulinate

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  • Identifiers

    CAS number
    21884-26-4

    Molecular formula
    C8H14O3

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

  • Odor profile

    Fragrance
    Fruity 95.42%
    Caramellic 66.83%
    Sweet 64.55%
    Buttery 48.12%
    Winey 47.23%
    Apple 42.8%
    Creamy 39.58%
    Pineapple 39.48%
    Ethereal 35.93%
    Oily 34.52%

     

    Flavor
    Fruity 91.18%
    Sweet 70.91%
    Pineapple 53.56%
    Berry 40.95%
    Tropical 40.76%
    Fruit 37.72%
    Banana 36.81%
    Apple 36.08%
    Green 32.99%
    Grape 32.03%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    8.23 (weak base)

    Molecular weight
    158.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    209°C

    Flash point

    • 83.95 ˚C est.

  • Synonyms

    • Isopropyl 4-oxopentanoate
    • 21884-26-4
    • Isopropyl 4-oxovalerate
    • propan-2-yl 4-oxopentanoate
    • isopropyl levulinate
    • Pentanoic acid, 4-oxo-, 1-methylethyl ester
    • 2-Propyl Levulinate
    • 8B7CLH9MLK
    • iso-Propyl levulinate
    • NSC-40953
    • iso-Propyl 4-oxopentanoate
    • DTXSID50176284
    • EINECS 244-630-6
    • NSC 40953
    • LEVULINIC ACID, ISOPROPYL ESTER
    • AI3-31914
    • NSC40953
    • Isopropyl4-oxopentanoate
    • UNII-8B7CLH9MLK
    • Isopropyl 4-oxopentanoate #
    • SCHEMBL811107
    • DTXCID9098775
    • 4-oxo-pentanoic acid isopropyl ester
    • MFCD19347183
    • DB-230558
    • CS-0449980
    • NS00021860
    • Q63409657
    • 244-630-6

  • Applications

    Isopropyl levulinate (CAS 21884-26-4) is used as a solvent and fixative in fragrance formulations, helping dissolve and stabilize aroma components. It serves as a solvent and carrier in cosmetics and personal care products, aiding solubility and distribution of active ingredients. It is employed as a solvent base in household cleaning products and formulations. It functions as a processing solvent and intermediate in coatings and inks, facilitating resin dissolution and formulation. In industrial manufacturing, it is used as an intermediate or solvent in the synthesis of aroma-related compounds and other formulation ingredients.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1141.22
    methanol 1862.96
    isopropanol 888.72
    water 65.61
    ethyl acetate 382.18
    n-propanol 755.79
    acetone 985.84
    n-butanol 628.79
    acetonitrile 726.37
    DMF 2038.33
    toluene 172.57
    isobutanol 555.51
    1,4-dioxane 764.39
    methyl acetate 595.67
    THF 873.64
    2-butanone 666.96
    n-pentanol 369.54
    sec-butanol 688.48
    n-hexane 72.02
    ethylene glycol 399.18
    NMP 1521.76
    cyclohexane 44.02
    DMSO 1302.84
    n-butyl acetate 197.16
    n-octanol 139.06
    chloroform 1072.01
    n-propyl acetate 194.27
    acetic acid 1650.27
    dichloromethane 805.45
    cyclohexanone 700.96
    propylene glycol 492.74
    isopropyl acetate 237.06
    DMAc 2191.89
    2-ethoxyethanol 718.03
    isopentanol 489.58
    n-heptane 14.95
    ethyl formate 432.86
    1,2-dichloroethane 488.21
    n-hexanol 256.93
    2-methoxyethanol 1380.99
    isobutyl acetate 126.86
    tetrachloromethane 162.21
    n-pentyl acetate 133.14
    transcutol 1120.71
    n-heptanol 90.35
    ethylbenzene 120.29
    MIBK 232.32
    2-propoxyethanol 499.12
    tert-butanol 926.44
    MTBE 561.16
    2-butoxyethanol 210.83
    propionic acid 824.0
    o-xylene 141.48
    formic acid 1020.55
    diethyl ether 399.08
    m-xylene 120.3
    p-xylene 170.4
    chlorobenzene 254.96
    dimethyl carbonate 185.29
    n-octane 7.32
    formamide 992.56
    cyclopentanone 730.64
    2-pentanone 405.82
    anisole 288.84
    cyclopentyl methyl ether 379.56
    gamma-butyrolactone 907.95
    1-methoxy-2-propanol 829.56
    pyridine 531.36
    3-pentanone 305.81
    furfural 911.89
    n-dodecane 7.52
    diethylene glycol 489.02
    diisopropyl ether 93.08
    tert-amyl alcohol 758.6
    acetylacetone 465.09
    n-hexadecane 8.41
    acetophenone 304.94
    methyl propionate 366.87
    isopentyl acetate 197.16
    trichloroethylene 957.1
    n-nonanol 112.27
    cyclohexanol 432.76
    benzyl alcohol 311.07
    2-ethylhexanol 127.42
    isooctanol 73.0
    dipropyl ether 102.01
    1,2-dichlorobenzene 249.3
    ethyl lactate 157.18
    propylene carbonate 481.03
    n-methylformamide 1044.22
    2-pentanol 363.33
    n-pentane 49.75
    1-propoxy-2-propanol 269.26
    1-methoxy-2-propyl acetate 231.55
    2-(2-methoxypropoxy) propanol 297.18
    mesitylene 71.17
    ε-caprolactone 650.41
    p-cymene 54.25
    epichlorohydrin 805.83
    1,1,1-trichloroethane 451.98
    2-aminoethanol 633.86
    morpholine-4-carbaldehyde 1245.26
    sulfolane 1039.91
    2,2,4-trimethylpentane 32.76
    2-methyltetrahydrofuran 686.09
    n-hexyl acetate 248.7
    isooctane 15.19
    2-(2-butoxyethoxy)ethanol 349.49
    sec-butyl acetate 152.83
    tert-butyl acetate 263.59
    decalin 37.66
    glycerin 687.66
    diglyme 588.34
    acrylic acid 743.41
    isopropyl myristate 79.61
    n-butyric acid 710.85
    acetyl acetate 283.98
    di(2-ethylhexyl) phthalate 112.03
    ethyl propionate 196.94
    nitromethane 1803.31
    1,2-diethoxyethane 221.87
    benzonitrile 334.18
    trioctyl phosphate 65.39
    1-bromopropane 311.71
    gamma-valerolactone 1139.26
    n-decanol 75.37
    triethyl phosphate 94.57
    4-methyl-2-pentanol 174.58
    propionitrile 436.21
    vinylene carbonate 470.78
    1,1,2-trichlorotrifluoroethane 921.02
    DMS 228.16
    cumene 87.07
    2-octanol 70.32
    2-hexanone 253.32
    octyl acetate 107.44
    limonene 83.38
    1,2-dimethoxyethane 949.76
    ethyl orthosilicate 91.72
    tributyl phosphate 99.1
    diacetone alcohol 375.58
    N,N-dimethylaniline 218.68
    acrylonitrile 559.87
    aniline 334.28
    1,3-propanediol 754.14
    bromobenzene 217.47
    dibromomethane 520.61
    1,1,2,2-tetrachloroethane 821.34
    2-methyl-cyclohexyl acetate 141.73
    tetrabutyl urea 133.36
    diisobutyl methanol 66.11
    2-phenylethanol 197.58
    styrene 153.55
    dioctyl adipate 136.12
    dimethyl sulfate 393.65
    ethyl butyrate 129.35
    methyl lactate 292.54
    butyl lactate 148.13
    diethyl carbonate 107.9
    propanediol butyl ether 308.15
    triethyl orthoformate 107.84
    p-tert-butyltoluene 53.86
    methyl 4-tert-butylbenzoate 200.6
    morpholine 1041.68
    tert-butylamine 499.47
    n-dodecanol 53.54
    dimethoxymethane 605.45
    ethylene carbonate 368.61
    cyrene 301.07
    2-ethoxyethyl acetate 204.46
    2-ethylhexyl acetate 160.9
    1,2,4-trichlorobenzene 331.53
    4-methylpyridine 702.1
    dibutyl ether 120.36
    2,6-dimethyl-4-heptanol 66.11
    DEF 625.04
    dimethyl isosorbide 375.07
    tetrachloroethylene 520.5
    eugenol 212.79
    triacetin 279.84
    span 80 219.04
    1,4-butanediol 298.53
    1,1-dichloroethane 542.33
    2-methyl-1-pentanol 328.49
    methyl formate 686.14
    2-methyl-1-butanol 496.84
    n-decane 13.66
    butyronitrile 421.46
    3,7-dimethyl-1-octanol 140.92
    1-chlorooctane 68.4
    1-chlorotetradecane 24.98
    n-nonane 13.18
    undecane 9.74
    tert-butylcyclohexane 36.47
    cyclooctane 13.73
    cyclopentanol 527.95
    tetrahydropyran 549.45
    tert-amyl methyl ether 421.86
    2,5,8-trioxanonane 398.63
    1-hexene 199.7
    2-isopropoxyethanol 387.07
    2,2,2-trifluoroethanol 580.99
    methyl butyrate 299.51

    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