3-Hydroxy-3-methylvaleric acid ethyl ester

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  • Identifiers

    CAS number
    31033-23-5

    Molecular formula
    C8H16O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 91.0%
    Floral 47.47%
    Sweet 46.41%
    Fresh 46.15%
    Apple 37.46%
    Winey 36.52%
    Grape 34.6%
    Green 33.35%
    Tropical 29.29%
    Citrus 27.93%

     

    Flavor
    Fruity 81.8%
    Sweet 53.59%
    Green 50.25%
    Tropical 46.3%
    Pineapple 43.91%
    Fruit 39.32%
    Bitter 36.66%
    Apple 35.44%
    Banana 34.31%
    Citrus 33.38%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    8.9 (weak base)

    Molecular weight
    160.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    192°C

    Flash point

    • 77.88 ˚C est.

  • Synonyms

    • 3-Hydroxy-3-methylvaleric acid ethyl ester
    • 31033-23-5
    • AKOS011682502
    • DB-315447
    • Pentanoic acid, 3-hydroxy-3-methyl-, ethyl ester
    • 31033-23-5

  • Applications

    3-Hydroxy-3-methylvaleric acid ethyl ester (CAS 31033-23-5) is typically used as a fragrance intermediate and aroma ingredient in perfumery and consumer products; it may serve as a building block in the synthesis of specialty esters for cosmetics and personal care; it can function as a flavor precursor or aroma additive in the food and beverage sector; in industrial manufacturing it is used as an organic synthesis intermediate for chiral esters and other fine chemicals; in pharmaceutical research it may be evaluated as a chiral building block for small-molecule synthesis; and in household product formulations it can appear as a fragrance component in cleaners, detergents, and air fresheners.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1818.19
    methanol 2819.61
    isopropanol 1738.1
    water 53.74
    ethyl acetate 270.73
    n-propanol 1134.61
    acetone 709.26
    n-butanol 940.71
    acetonitrile 421.77
    DMF 1420.74
    toluene 113.21
    isobutanol 788.47
    1,4-dioxane 1353.53
    methyl acetate 344.47
    THF 1459.05
    2-butanone 347.45
    n-pentanol 529.71
    sec-butanol 967.71
    n-hexane 60.92
    ethylene glycol 759.11
    NMP 801.09
    cyclohexane 116.5
    DMSO 878.38
    n-butyl acetate 148.11
    n-octanol 298.23
    chloroform 870.22
    n-propyl acetate 140.18
    acetic acid 1199.33
    dichloromethane 473.36
    cyclohexanone 570.22
    propylene glycol 1202.46
    isopropyl acetate 183.53
    DMAc 959.04
    2-ethoxyethanol 687.76
    isopentanol 613.87
    n-heptane 32.83
    ethyl formate 309.5
    1,2-dichloroethane 252.63
    n-hexanol 575.29
    2-methoxyethanol 1629.49
    isobutyl acetate 105.8
    tetrachloromethane 119.53
    n-pentyl acetate 128.16
    transcutol 1006.73
    n-heptanol 219.32
    ethylbenzene 78.96
    MIBK 195.94
    2-propoxyethanol 780.33
    tert-butanol 1682.44
    MTBE 437.31
    2-butoxyethanol 340.55
    propionic acid 695.27
    o-xylene 110.97
    formic acid 638.94
    diethyl ether 329.6
    m-xylene 103.29
    p-xylene 120.58
    chlorobenzene 151.38
    dimethyl carbonate 134.65
    n-octane 16.09
    formamide 490.92
    cyclopentanone 587.37
    2-pentanone 289.71
    anisole 219.87
    cyclopentyl methyl ether 389.54
    gamma-butyrolactone 644.37
    1-methoxy-2-propanol 1129.08
    pyridine 372.03
    3-pentanone 183.16
    furfural 592.63
    n-dodecane 19.87
    diethylene glycol 760.15
    diisopropyl ether 90.93
    tert-amyl alcohol 975.03
    acetylacetone 316.54
    n-hexadecane 21.31
    acetophenone 183.91
    methyl propionate 250.54
    isopentyl acetate 147.31
    trichloroethylene 467.56
    n-nonanol 243.38
    cyclohexanol 782.39
    benzyl alcohol 266.2
    2-ethylhexanol 212.3
    isooctanol 156.44
    dipropyl ether 140.78
    1,2-dichlorobenzene 145.53
    ethyl lactate 180.5
    propylene carbonate 360.43
    n-methylformamide 669.59
    2-pentanol 532.06
    n-pentane 68.64
    1-propoxy-2-propanol 441.63
    1-methoxy-2-propyl acetate 222.62
    2-(2-methoxypropoxy) propanol 332.05
    mesitylene 76.15
    ε-caprolactone 467.57
    p-cymene 62.26
    epichlorohydrin 556.87
    1,1,1-trichloroethane 311.74
    2-aminoethanol 1094.16
    morpholine-4-carbaldehyde 969.64
    sulfolane 659.95
    2,2,4-trimethylpentane 32.82
    2-methyltetrahydrofuran 712.73
    n-hexyl acetate 273.87
    isooctane 25.85
    2-(2-butoxyethoxy)ethanol 487.24
    sec-butyl acetate 107.94
    tert-butyl acetate 227.37
    decalin 40.86
    glycerin 1196.44
    diglyme 674.89
    acrylic acid 539.26
    isopropyl myristate 105.72
    n-butyric acid 683.75
    acetyl acetate 194.96
    di(2-ethylhexyl) phthalate 125.73
    ethyl propionate 146.67
    nitromethane 930.17
    1,2-diethoxyethane 206.27
    benzonitrile 235.91
    trioctyl phosphate 101.87
    1-bromopropane 181.63
    gamma-valerolactone 924.42
    n-decanol 178.66
    triethyl phosphate 88.14
    4-methyl-2-pentanol 251.24
    propionitrile 357.21
    vinylene carbonate 342.91
    1,1,2-trichlorotrifluoroethane 661.42
    DMS 164.36
    cumene 68.5
    2-octanol 170.63
    2-hexanone 186.96
    octyl acetate 149.02
    limonene 99.99
    1,2-dimethoxyethane 930.96
    ethyl orthosilicate 87.99
    tributyl phosphate 111.72
    diacetone alcohol 455.65
    N,N-dimethylaniline 168.01
    acrylonitrile 376.12
    aniline 276.23
    1,3-propanediol 1279.81
    bromobenzene 121.35
    dibromomethane 333.36
    1,1,2,2-tetrachloroethane 519.8
    2-methyl-cyclohexyl acetate 136.42
    tetrabutyl urea 152.7
    diisobutyl methanol 111.63
    2-phenylethanol 247.02
    styrene 93.01
    dioctyl adipate 150.03
    dimethyl sulfate 214.06
    ethyl butyrate 121.8
    methyl lactate 322.23
    butyl lactate 166.97
    diethyl carbonate 98.22
    propanediol butyl ether 506.77
    triethyl orthoformate 113.46
    p-tert-butyltoluene 68.32
    methyl 4-tert-butylbenzoate 211.31
    morpholine 1533.13
    tert-butylamine 834.25
    n-dodecanol 134.43
    dimethoxymethane 640.59
    ethylene carbonate 287.48
    cyrene 312.63
    2-ethoxyethyl acetate 164.18
    2-ethylhexyl acetate 106.85
    1,2,4-trichlorobenzene 182.85
    4-methylpyridine 389.07
    dibutyl ether 151.6
    2,6-dimethyl-4-heptanol 111.63
    DEF 391.4
    dimethyl isosorbide 402.15
    tetrachloroethylene 309.12
    eugenol 237.61
    triacetin 226.23
    span 80 375.36
    1,4-butanediol 493.3
    1,1-dichloroethane 352.58
    2-methyl-1-pentanol 368.49
    methyl formate 487.3
    2-methyl-1-butanol 563.1
    n-decane 32.2
    butyronitrile 409.05
    3,7-dimethyl-1-octanol 225.58
    1-chlorooctane 103.12
    1-chlorotetradecane 46.42
    n-nonane 30.57
    undecane 24.35
    tert-butylcyclohexane 42.1
    cyclooctane 28.23
    cyclopentanol 842.04
    tetrahydropyran 864.29
    tert-amyl methyl ether 298.92
    2,5,8-trioxanonane 511.4
    1-hexene 161.85
    2-isopropoxyethanol 412.45
    2,2,2-trifluoroethanol 339.24
    methyl butyrate 212.47

    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