Isobutyl 3-hydroxybutanoate

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  • Identifiers

    CAS number
    85762-19-2

    Molecular formula
    C8H16O3

    SMILES
    CC(C)COC(=O)CC(C)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 91.74%
    Apple 54.18%
    Sweet 52.03%
    Green 50.02%
    Winey 48.16%
    Tropical 41.88%
    Pineapple 41.29%
    Fresh 40.4%
    Ethereal 34.28%
    Grape 34.04%

     

    Flavor
    Fruity 82.85%
    Sweet 48.37%
    Tropical 47.22%
    Pineapple 40.19%
    Green 35.51%
    Bitter 33.21%
    Berry 31.98%
    Fruit 30.49%
    Ripe 29.09%
    Apple 28.24%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    8.59 (weak base)

    Molecular weight
    160.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    206°C

    Flash point

    • 81.36 ˚C est.

  • Synonyms

    • Isobutyl 3-hydroxybutanoate
    • 85762-19-2
    • DTXSID00336078
    • RefChem:349557
    • DTXCID50287167
    • DBUHENMJXAGYNE-UHFFFAOYSA-N
    • 2-Methylpropyl 3-hydroxybutanoate
    • Butanoic acid, 3-hydroxy-, 2-methylpropyl ester
    • Isobutyl 3-hydroxybutyrate
    • isobutyl-3-hydroxybu-tanoat
    • SCHEMBL1456508
    • 2-(4-Methoxyphenyl)-N'-[(E)-1-(5-nitro-2-furyl)ethylidene]acetohydrazide
    • DB-430499
    • 85762-19-2

  • Applications

    Isobutyl 3-hydroxybutanoate (CAS 85762-19-2) is commonly used as a synthetic intermediate and chiral building block in the synthesis of pharmaceuticals and agrochemicals. It also serves as a solvent or co-solvent in industrial formulations such as coatings and inks, and in cleaning products, as well as in polymer formulations. Due to its hydroxy ester functionality, it may be evaluated as a fragrance or cosmetic ingredient, contributing to aroma notes and formulation performance. Additionally, it can function as an additive or precursor in polymer/plastics chemistry to enable solubility enhancement or to furnish subsequent chemical transformations, depending on formulation requirements and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1048.49
    methanol 1600.12
    isopropanol 927.5
    water 34.31
    ethyl acetate 150.86
    n-propanol 775.38
    acetone 554.02
    n-butanol 666.07
    acetonitrile 192.65
    DMF 991.2
    toluene 56.99
    isobutanol 566.92
    1,4-dioxane 457.5
    methyl acetate 229.94
    THF 794.02
    2-butanone 323.5
    n-pentanol 384.0
    sec-butanol 669.46
    n-hexane 55.83
    ethylene glycol 547.74
    NMP 751.18
    cyclohexane 52.05
    DMSO 791.22
    n-butyl acetate 162.69
    n-octanol 210.23
    chloroform 591.68
    n-propyl acetate 119.17
    acetic acid 1329.58
    dichloromethane 309.27
    cyclohexanone 488.59
    propylene glycol 913.06
    isopropyl acetate 131.16
    DMAc 786.5
    2-ethoxyethanol 406.35
    isopentanol 497.01
    n-heptane 21.21
    ethyl formate 199.55
    1,2-dichloroethane 209.75
    n-hexanol 449.74
    2-methoxyethanol 898.69
    isobutyl acetate 104.23
    tetrachloromethane 92.31
    n-pentyl acetate 108.91
    transcutol 733.84
    n-heptanol 172.28
    ethylbenzene 58.46
    MIBK 162.92
    2-propoxyethanol 542.27
    tert-butanol 1030.49
    MTBE 349.01
    2-butoxyethanol 270.13
    propionic acid 665.41
    o-xylene 68.46
    formic acid 610.08
    diethyl ether 174.74
    m-xylene 67.04
    p-xylene 85.24
    chlorobenzene 110.59
    dimethyl carbonate 91.18
    n-octane 9.8
    formamide 310.19
    cyclopentanone 524.48
    2-pentanone 237.5
    anisole 136.64
    cyclopentyl methyl ether 262.48
    gamma-butyrolactone 528.84
    1-methoxy-2-propanol 664.91
    pyridine 241.6
    3-pentanone 155.89
    furfural 453.57
    n-dodecane 10.13
    diethylene glycol 524.11
    diisopropyl ether 61.44
    tert-amyl alcohol 742.92
    acetylacetone 232.78
    n-hexadecane 10.8
    acetophenone 159.76
    methyl propionate 167.35
    isopentyl acetate 169.24
    trichloroethylene 452.6
    n-nonanol 164.69
    cyclohexanol 499.0
    benzyl alcohol 197.22
    2-ethylhexanol 184.9
    isooctanol 128.87
    dipropyl ether 101.27
    1,2-dichlorobenzene 126.24
    ethyl lactate 151.73
    propylene carbonate 323.97
    n-methylformamide 438.12
    2-pentanol 403.6
    n-pentane 42.24
    1-propoxy-2-propanol 359.65
    1-methoxy-2-propyl acetate 177.74
    2-(2-methoxypropoxy) propanol 274.23
    mesitylene 51.79
    ε-caprolactone 382.18
    p-cymene 52.14
    epichlorohydrin 404.06
    1,1,1-trichloroethane 242.31
    2-aminoethanol 784.14
    morpholine-4-carbaldehyde 604.74
    sulfolane 712.83
    2,2,4-trimethylpentane 30.57
    2-methyltetrahydrofuran 460.93
    n-hexyl acetate 216.56
    isooctane 20.99
    2-(2-butoxyethoxy)ethanol 360.71
    sec-butyl acetate 97.43
    tert-butyl acetate 181.04
    decalin 29.5
    glycerin 984.6
    diglyme 466.51
    acrylic acid 618.04
    isopropyl myristate 77.2
    n-butyric acid 637.75
    acetyl acetate 137.55
    di(2-ethylhexyl) phthalate 116.35
    ethyl propionate 107.3
    nitromethane 660.07
    1,2-diethoxyethane 131.77
    benzonitrile 167.12
    trioctyl phosphate 90.5
    1-bromopropane 142.19
    gamma-valerolactone 609.14
    n-decanol 117.84
    triethyl phosphate 77.71
    4-methyl-2-pentanol 211.86
    propionitrile 200.21
    vinylene carbonate 278.92
    1,1,2-trichlorotrifluoroethane 662.84
    DMS 145.67
    cumene 54.79
    2-octanol 122.44
    2-hexanone 187.55
    octyl acetate 114.04
    limonene 84.4
    1,2-dimethoxyethane 514.67
    ethyl orthosilicate 76.19
    tributyl phosphate 103.87
    diacetone alcohol 355.2
    N,N-dimethylaniline 121.07
    acrylonitrile 232.97
    aniline 169.48
    1,3-propanediol 794.49
    bromobenzene 83.08
    dibromomethane 221.17
    1,1,2,2-tetrachloroethane 503.65
    2-methyl-cyclohexyl acetate 134.05
    tetrabutyl urea 136.18
    diisobutyl methanol 100.48
    2-phenylethanol 186.32
    styrene 67.02
    dioctyl adipate 131.41
    dimethyl sulfate 186.96
    ethyl butyrate 103.03
    methyl lactate 253.67
    butyl lactate 169.93
    diethyl carbonate 82.43
    propanediol butyl ether 434.46
    triethyl orthoformate 93.1
    p-tert-butyltoluene 54.2
    methyl 4-tert-butylbenzoate 182.41
    morpholine 641.64
    tert-butylamine 544.85
    n-dodecanol 86.57
    dimethoxymethane 295.18
    ethylene carbonate 223.11
    cyrene 273.82
    2-ethoxyethyl acetate 128.94
    2-ethylhexyl acetate 126.45
    1,2,4-trichlorobenzene 176.53
    4-methylpyridine 251.83
    dibutyl ether 101.37
    2,6-dimethyl-4-heptanol 100.48
    DEF 290.11
    dimethyl isosorbide 320.0
    tetrachloroethylene 320.97
    eugenol 204.72
    triacetin 201.96
    span 80 288.96
    1,4-butanediol 336.48
    1,1-dichloroethane 262.08
    2-methyl-1-pentanol 332.56
    methyl formate 306.64
    2-methyl-1-butanol 479.55
    n-decane 16.71
    butyronitrile 232.36
    3,7-dimethyl-1-octanol 192.66
    1-chlorooctane 71.77
    1-chlorotetradecane 28.29
    n-nonane 16.42
    undecane 12.44
    tert-butylcyclohexane 33.5
    cyclooctane 16.11
    cyclopentanol 602.05
    tetrahydropyran 428.25
    tert-amyl methyl ether 251.06
    2,5,8-trioxanonane 348.08
    1-hexene 140.51
    2-isopropoxyethanol 272.34
    2,2,2-trifluoroethanol 386.27
    methyl butyrate 170.53

    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