Methyl levulinate

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  • Identifiers

    CAS number
    624-45-3

    Molecular formula
    C6H10O3

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

  • Odor profile

    Fragrance
    Fruity 94.63%
    Caramellic 71.94%
    Green 64.92%
    Sweet 63.28%
    Winey 49.76%
    Apple 49.04%
    Ethereal 44.75%
    Rummy 40.17%
    Pineapple 38.6%
    Tropical 38.22%

     

    Flavor
    Fruity 90.4%
    Sweet 76.15%
    Pineapple 46.8%
    Green 46.26%
    Apple 43.41%
    Floral 42.44%
    Berry 38.29%
    Rum 33.69%
    Banana 33.48%
    Fresh 33.08%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    7.43 (neutral)

    Molecular weight
    130.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 196.00 °C. @ 760.00 mm Hg

    Flash point

    • 71.05 ˚C est.

    Solubility expt.

    • Sparingly soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Methyl levulinate
    • 624-45-3
    • Methyl 4-oxopentanoate
    • methyllevulinate
    • Levulinic Acid Methyl Ester
    • Levulinic acid, methyl ester
    • Pentanoic acid, 4-oxo-, methyl ester
    • Methyl 4-oxovalerate
    • Methyl levulate
    • 4-oxo-pentanoic acid methyl ester
    • EINECS 210-846-4
    • MFCD00017499
    • NSC 24874
    • NSC-24874
    • 3Q95S830W6
    • AI3-00643
    • FEMA NO. 4478
    • DTXSID80211455
    • METHYL .BETA.-ACETYLPROPIONATE
    • 4-OXOPENTANOIC ACID METHYL ESTE
    • Methyl beta-acetylpropionate; NSC 24874
    • Me ester
    • UNII-3Q95S830W6
    • methyl-4-oxovalerate
    • methyl-4-oxopentanoate
    • methyl 4-oxo-pentanoate
    • Methyl 4-oxopentanoate #
    • SCHEMBL134985
    • 4-Oxovaleric Acid Methyl Ester
    • Methyl levulinate, >=98.0%
    • 4-Oxopentanoic acid methyl ester
    • UAGJVSRUFNSIHR-UHFFFAOYSA-
    • DTXCID80133946
    • CHEBI:173521
    • METHYL BETA-ACETYLPROPIONATE
    • NSC24874
    • Methyl ester of 4-Oxopentanoic acid
    • BBL011529
    • Levulinic acid, methyl ester (8CI)
    • STL146645
    • AKOS005720780
    • FM66769
    • Methyl -acetylpropionate; NSC 24874
    • AS-56854
    • SY048239
    • DB-054168
    • CS-0023754
    • L0044
    • NS00020857
    • EN300-78745
    • H11992
    • Q27257899
    • InChI=1/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3

  • Applications

    Methyl levulinate (CAS 624-45-3) is commonly used as a solvent in industrial applications, particularly for coatings, inks, and adhesives. It is also employed as a fragrance solvent in perfumery and as a solvent in cosmetics and personal care formulations. In organic synthesis, it serves as an intermediate for preparing ester derivatives and related compounds. Additionally, it is used as a solvent in cleaning and household formulation chemistries. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 906.86
    methanol 1540.33
    isopropanol 696.67
    water 207.97
    ethyl acetate 211.7
    n-propanol 460.1
    acetone 427.95
    n-butanol 377.09
    acetonitrile 624.99
    DMF 781.47
    toluene 101.67
    isobutanol 309.34
    1,4-dioxane 832.46
    methyl acetate 370.34
    THF 503.42
    2-butanone 290.57
    n-pentanol 233.23
    sec-butanol 392.91
    n-hexane 14.36
    ethylene glycol 267.45
    NMP 567.52
    cyclohexane 26.06
    DMSO 625.61
    n-butyl acetate 58.36
    n-octanol 83.42
    chloroform 477.21
    n-propyl acetate 83.73
    acetic acid 666.15
    dichloromethane 571.27
    cyclohexanone 273.6
    propylene glycol 220.24
    isopropyl acetate 92.06
    DMAc 840.76
    2-ethoxyethanol 480.12
    isopentanol 270.31
    n-heptane 8.11
    ethyl formate 344.96
    1,2-dichloroethane 254.21
    n-hexanol 106.31
    2-methoxyethanol 961.3
    isobutyl acetate 45.5
    tetrachloromethane 69.3
    n-pentyl acetate 52.55
    transcutol 508.64
    n-heptanol 63.53
    ethylbenzene 61.29
    MIBK 74.98
    2-propoxyethanol 223.74
    tert-butanol 602.16
    MTBE 241.5
    2-butoxyethanol 149.17
    propionic acid 350.02
    o-xylene 86.57
    formic acid 778.54
    diethyl ether 211.26
    m-xylene 51.38
    p-xylene 96.03
    chlorobenzene 113.61
    dimethyl carbonate 91.23
    n-octane 5.22
    formamide 1035.51
    cyclopentanone 269.44
    2-pentanone 141.37
    anisole 180.25
    cyclopentyl methyl ether 151.54
    gamma-butyrolactone 383.27
    1-methoxy-2-propanol 447.22
    pyridine 446.18
    3-pentanone 107.67
    furfural 497.76
    n-dodecane 5.94
    diethylene glycol 241.29
    diisopropyl ether 31.26
    tert-amyl alcohol 381.48
    acetylacetone 146.13
    n-hexadecane 6.34
    acetophenone 138.66
    methyl propionate 172.62
    isopentyl acetate 55.64
    trichloroethylene 394.97
    n-nonanol 71.23
    cyclohexanol 241.15
    benzyl alcohol 206.79
    2-ethylhexanol 57.54
    isooctanol 48.9
    dipropyl ether 49.58
    1,2-dichlorobenzene 98.74
    ethyl lactate 62.69
    propylene carbonate 187.03
    n-methylformamide 655.2
    2-pentanol 165.88
    n-pentane 17.07
    1-propoxy-2-propanol 114.27
    1-methoxy-2-propyl acetate 70.33
    2-(2-methoxypropoxy) propanol 144.63
    mesitylene 27.93
    ε-caprolactone 258.12
    p-cymene 26.49
    epichlorohydrin 454.75
    1,1,1-trichloroethane 178.43
    2-aminoethanol 455.5
    morpholine-4-carbaldehyde 659.7
    sulfolane 317.28
    2,2,4-trimethylpentane 10.4
    2-methyltetrahydrofuran 376.8
    n-hexyl acetate 89.7
    isooctane 4.57
    2-(2-butoxyethoxy)ethanol 190.8
    sec-butyl acetate 53.43
    tert-butyl acetate 82.09
    decalin 13.01
    glycerin 307.98
    diglyme 378.61
    acrylic acid 311.63
    isopropyl myristate 34.34
    n-butyric acid 315.55
    acetyl acetate 125.52
    di(2-ethylhexyl) phthalate 45.14
    ethyl propionate 89.62
    nitromethane 883.29
    1,2-diethoxyethane 129.57
    benzonitrile 202.44
    trioctyl phosphate 29.28
    1-bromopropane 147.6
    gamma-valerolactone 513.86
    n-decanol 49.73
    triethyl phosphate 42.81
    4-methyl-2-pentanol 78.19
    propionitrile 305.31
    vinylene carbonate 213.84
    1,1,2-trichlorotrifluoroethane 331.26
    DMS 75.47
    cumene 42.1
    2-octanol 45.07
    2-hexanone 97.57
    octyl acetate 49.21
    limonene 36.11
    1,2-dimethoxyethane 651.67
    ethyl orthosilicate 41.93
    tributyl phosphate 36.53
    diacetone alcohol 152.53
    N,N-dimethylaniline 138.6
    acrylonitrile 387.21
    aniline 241.53
    1,3-propanediol 580.4
    bromobenzene 94.47
    dibromomethane 299.86
    1,1,2,2-tetrachloroethane 303.08
    2-methyl-cyclohexyl acetate 56.76
    tetrabutyl urea 55.98
    diisobutyl methanol 31.63
    2-phenylethanol 109.56
    styrene 80.06
    dioctyl adipate 61.01
    dimethyl sulfate 136.05
    ethyl butyrate 59.93
    methyl lactate 116.08
    butyl lactate 49.95
    diethyl carbonate 54.25
    propanediol butyl ether 127.69
    triethyl orthoformate 50.69
    p-tert-butyltoluene 25.25
    methyl 4-tert-butylbenzoate 96.14
    morpholine 928.0
    tert-butylamine 321.51
    n-dodecanol 37.29
    dimethoxymethane 351.94
    ethylene carbonate 174.53
    cyrene 133.95
    2-ethoxyethyl acetate 88.18
    2-ethylhexyl acetate 41.46
    1,2,4-trichlorobenzene 125.69
    4-methylpyridine 445.07
    dibutyl ether 65.49
    2,6-dimethyl-4-heptanol 31.63
    DEF 274.09
    dimethyl isosorbide 178.45
    tetrachloroethylene 206.05
    eugenol 116.99
    triacetin 100.52
    span 80 100.98
    1,4-butanediol 212.51
    1,1-dichloroethane 264.35
    2-methyl-1-pentanol 180.4
    methyl formate 451.48
    2-methyl-1-butanol 253.95
    n-decane 9.59
    butyronitrile 288.57
    3,7-dimethyl-1-octanol 71.86
    1-chlorooctane 33.65
    1-chlorotetradecane 15.02
    n-nonane 8.82
    undecane 7.27
    tert-butylcyclohexane 12.11
    cyclooctane 6.94
    cyclopentanol 286.59
    tetrahydropyran 393.08
    tert-amyl methyl ether 158.97
    2,5,8-trioxanonane 270.08
    1-hexene 56.93
    2-isopropoxyethanol 232.31
    2,2,2-trifluoroethanol 297.4
    methyl butyrate 133.68

    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