3-Hydroxy-3-methyl-5-oxopentanoic acid

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  • Identifiers

    CAS number
    541-07-1

    Molecular formula
    C6H10O4

    SMILES
    CC(CC=O)(CC(=O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 52.87%
    Odorless 33.61%
    Sour 28.47%
    Cheesy 26.27%
    Sweet 25.95%
    Roasted 22.99%
    Grape 22.98%
    Tropical 22.13%
    Fresh 21.86%
    Fatty 21.42%

     

    Flavor
    Odorless 44.54%
    Sour 36.48%
    Acidic 29.21%
    Pungent 29.1%
    Sharp 27.38%
    Cheese 25.09%
    Mild 24.24%
    Vinegar 23.32%
    Stinky 23.26%
    Tropical 22.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.3

    pKa est.
    5.93 (weak acid)

    Molecular weight
    146.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    313°C

    Flash point

    • 143.38 ˚C est.

  • Synonyms

    • Mevaldic acid
    • 3-hydroxy-3-methyl-5-oxopentanoic acid
    • 541-07-1
    • Pentanoic acid, 3-hydroxy-3-methyl-5-oxo-
    • 3-Hydroxy-3-methylglutaraldehydic acid
    • T76J110U2N
    • CHEBI:17646
    • RefChem:158420
    • GlyTouCan:G63259MJ
    • G63259MJ
    • UNII-T76J110U2N
    • (3RS)-MEVALDATE
    • MEVALDIC ACID [MI]
    • SCHEMBL543210
    • SCHEMBL5162890
    • MEVALDATE, (+/-)-
    • AKOS006379791
    • Q27102498
    • .BETA.,.DELTA.-DIHYDROXY-.BETA.-METHYL-.DELTA.-VALEROLACTONE
    • 541-07-1

  • Applications

    3-Hydroxy-3-methyl-5-oxopentanoic acid, CAS 541-07-1, is a useful intermediate in organic synthesis and is regarded as a building block for beta-hydroxy ketone motifs and related hydroxyl-carboxyl structures. In practice, it is commonly used as a precursor in the synthesis of pharmaceutical active ingredients and agrochemicals, and also as a chiral building block for drug-like and bioactive derivatives. Additionally, it can be explored as a precursor for applications in fine chemicals and industrial synthesis, serving as a starting point for intermediates and functional compounds. With a carboxyl and a hydroxyl group, it also serves as a feedstock for polymer and specialty resin formulations, or as a component in resin systems and coatings or printing inks to enhance functionality or crosslinking. Use and handling depend on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 483.99
    methanol 1147.3
    isopropanol 273.16
    water 851.44
    ethyl acetate 102.29
    n-propanol 302.57
    acetone 313.25
    n-butanol 190.05
    acetonitrile 154.96
    DMF 1647.82
    toluene 7.91
    isobutanol 168.67
    1,4-dioxane 164.78
    methyl acetate 148.23
    THF 521.71
    2-butanone 148.05
    n-pentanol 108.38
    sec-butanol 166.53
    n-hexane 2.49
    ethylene glycol 694.7
    NMP 982.97
    cyclohexane 1.11
    DMSO 740.19
    n-butyl acetate 42.07
    n-octanol 57.46
    chloroform 10.29
    n-propyl acetate 73.93
    acetic acid 762.72
    dichloromethane 15.57
    cyclohexanone 139.43
    propylene glycol 727.78
    isopropyl acetate 64.15
    DMAc 902.16
    2-ethoxyethanol 425.81
    isopentanol 112.78
    n-heptane 2.35
    ethyl formate 174.06
    1,2-dichloroethane 18.36
    n-hexanol 80.22
    2-methoxyethanol 962.16
    isobutyl acetate 42.93
    tetrachloromethane 3.6
    n-pentyl acetate 38.09
    transcutol 500.66
    n-heptanol 46.38
    ethylbenzene 5.21
    MIBK 88.17
    2-propoxyethanol 324.47
    tert-butanol 250.78
    MTBE 49.58
    2-butoxyethanol 148.38
    propionic acid 385.03
    o-xylene 9.99
    formic acid 1228.43
    diethyl ether 49.08
    m-xylene 12.75
    p-xylene 7.28
    chlorobenzene 7.86
    dimethyl carbonate 165.27
    n-octane 1.15
    formamide 861.42
    cyclopentanone 301.21
    2-pentanone 131.24
    anisole 37.81
    cyclopentyl methyl ether 114.21
    gamma-butyrolactone 490.73
    1-methoxy-2-propanol 667.08
    pyridine 52.63
    3-pentanone 75.79
    furfural 358.04
    n-dodecane 1.36
    diethylene glycol 472.04
    diisopropyl ether 14.88
    tert-amyl alcohol 155.29
    acetylacetone 170.41
    n-hexadecane 1.43
    acetophenone 58.71
    methyl propionate 170.25
    isopentyl acetate 34.63
    trichloroethylene 29.27
    n-nonanol 47.88
    cyclohexanol 88.15
    benzyl alcohol 63.58
    2-ethylhexanol 29.0
    isooctanol 35.12
    dipropyl ether 31.96
    1,2-dichlorobenzene 9.93
    ethyl lactate 133.33
    propylene carbonate 217.63
    n-methylformamide 896.08
    2-pentanol 97.02
    n-pentane 2.77
    1-propoxy-2-propanol 175.59
    1-methoxy-2-propyl acetate 96.96
    2-(2-methoxypropoxy) propanol 160.07
    mesitylene 8.59
    ε-caprolactone 179.95
    p-cymene 7.22
    epichlorohydrin 246.14
    1,1,1-trichloroethane 11.99
    2-aminoethanol 707.53
    morpholine-4-carbaldehyde 719.39
    sulfolane 558.95
    2,2,4-trimethylpentane 2.21
    2-methyltetrahydrofuran 160.07
    n-hexyl acetate 68.01
    isooctane 2.29
    2-(2-butoxyethoxy)ethanol 228.81
    sec-butyl acetate 39.76
    tert-butyl acetate 78.57
    decalin 1.53
    glycerin 1081.04
    diglyme 297.73
    acrylic acid 432.31
    isopropyl myristate 23.75
    n-butyric acid 260.15
    acetyl acetate 66.34
    di(2-ethylhexyl) phthalate 39.86
    ethyl propionate 77.73
    nitromethane 793.51
    1,2-diethoxyethane 52.75
    benzonitrile 37.67
    trioctyl phosphate 32.64
    1-bromopropane 8.95
    gamma-valerolactone 551.49
    n-decanol 34.06
    triethyl phosphate 28.13
    4-methyl-2-pentanol 55.5
    propionitrile 93.74
    vinylene carbonate 183.23
    1,1,2-trichlorotrifluoroethane 302.24
    DMS 70.89
    cumene 6.53
    2-octanol 28.44
    2-hexanone 75.62
    octyl acetate 39.58
    limonene 10.86
    1,2-dimethoxyethane 355.75
    ethyl orthosilicate 25.05
    tributyl phosphate 35.46
    diacetone alcohol 218.95
    N,N-dimethylaniline 37.15
    acrylonitrile 161.68
    aniline 35.87
    1,3-propanediol 551.78
    bromobenzene 4.17
    dibromomethane 7.55
    1,1,2,2-tetrachloroethane 24.27
    2-methyl-cyclohexyl acetate 37.16
    tetrabutyl urea 58.11
    diisobutyl methanol 19.06
    2-phenylethanol 50.99
    styrene 5.03
    dioctyl adipate 49.58
    dimethyl sulfate 282.66
    ethyl butyrate 43.67
    methyl lactate 303.75
    butyl lactate 72.25
    diethyl carbonate 29.99
    propanediol butyl ether 234.03
    triethyl orthoformate 32.28
    p-tert-butyltoluene 7.94
    methyl 4-tert-butylbenzoate 87.07
    morpholine 318.03
    tert-butylamine 72.73
    n-dodecanol 23.69
    dimethoxymethane 505.4
    ethylene carbonate 133.49
    cyrene 236.07
    2-ethoxyethyl acetate 65.78
    2-ethylhexyl acetate 23.05
    1,2,4-trichlorobenzene 14.71
    4-methylpyridine 62.46
    dibutyl ether 21.48
    2,6-dimethyl-4-heptanol 19.06
    DEF 218.6
    dimethyl isosorbide 218.08
    tetrachloroethylene 15.55
    eugenol 104.47
    triacetin 102.86
    span 80 141.5
    1,4-butanediol 243.99
    1,1-dichloroethane 14.51
    2-methyl-1-pentanol 64.89
    methyl formate 654.75
    2-methyl-1-butanol 115.95
    n-decane 2.11
    butyronitrile 78.06
    3,7-dimethyl-1-octanol 37.4
    1-chlorooctane 9.47
    1-chlorotetradecane 4.21
    n-nonane 1.89
    undecane 1.65
    tert-butylcyclohexane 2.27
    cyclooctane 0.78
    cyclopentanol 190.2
    tetrahydropyran 79.71
    tert-amyl methyl ether 51.03
    2,5,8-trioxanonane 239.84
    1-hexene 8.71
    2-isopropoxyethanol 204.16
    2,2,2-trifluoroethanol 371.99
    methyl butyrate 107.67

    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