Butanoic acid, 3-hydroxy-, butyl ester

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  • Identifiers

    CAS number
    53605-94-0

    Molecular formula
    C8H16O3

    SMILES
    CCCCOC(=O)CC(C)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 93.46%
    Green 72.75%
    Apple 59.47%
    Sweet 56.56%
    Winey 53.7%
    Fresh 50.16%
    Tropical 48.66%
    Pineapple 48.19%
    Waxy 37.03%
    Banana 36.67%

     

    Flavor
    Fruity 86.9%
    Pineapple 53.87%
    Tropical 49.22%
    Green 47.44%
    Sweet 45.25%
    Fruit 41.68%
    Grape 35.24%
    Apple 34.58%
    Berry 33.65%
    Ripe 31.94%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    8.66 (weak base)

    Molecular weight
    160.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    213°C

    Flash point

    • 87.62 ˚C est.

  • Synonyms

    • Butyl 3-hydroxybutanoate
    • Butyl 3-hydroxybutyrate
    • 53605-94-0
    • Butanoic acid, 3-hydroxy-, butyl ester
    • EINECS 258-658-1
    • AI3-04198
    • DTXSID20886065
    • RefChem:571413
    • DTXCID001025409
    • 258-658-1
    • Butyl 3-hydroxybutanoate #
    • SCHEMBL1455543
    • DA-34997
    • NS00057772
    • Q20878980
    • 53605-94-0

  • Applications

    3-hydroxybutyl butyrate (butanoic acid, 3-hydroxy-, butyl ester) is commonly used as a fragrance ingredient and fixative in perfumery; it serves as an aroma component in cosmetics and personal care products; it can be applied as a scent additive in household cleaners and formulations; in industrial manufacturing it may function as a plasticizer or processing aid for polymers and coatings; it may also act as a solvent or processing aid in select formulations; and it is used as an intermediate in organic synthesis to access other esters and functional materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1791.88
    methanol 3022.25
    isopropanol 1489.02
    water 20.31
    ethyl acetate 269.39
    n-propanol 1133.98
    acetone 1083.69
    n-butanol 915.46
    acetonitrile 422.27
    DMF 1978.61
    toluene 52.07
    isobutanol 798.03
    1,4-dioxane 887.01
    methyl acetate 314.07
    THF 1499.59
    2-butanone 391.84
    n-pentanol 507.78
    sec-butanol 807.25
    n-hexane 37.87
    ethylene glycol 893.44
    NMP 1204.42
    cyclohexane 57.68
    DMSO 1998.58
    n-butyl acetate 207.6
    n-octanol 236.96
    chloroform 731.36
    n-propyl acetate 169.62
    acetic acid 2633.52
    dichloromethane 476.07
    cyclohexanone 766.57
    propylene glycol 1340.92
    isopropyl acetate 193.69
    DMAc 1002.32
    2-ethoxyethanol 632.91
    isopentanol 620.0
    n-heptane 19.21
    ethyl formate 308.42
    1,2-dichloroethane 315.11
    n-hexanol 491.54
    2-methoxyethanol 1568.09
    isobutyl acetate 131.72
    tetrachloromethane 75.24
    n-pentyl acetate 145.6
    transcutol 1462.55
    n-heptanol 170.16
    ethylbenzene 48.56
    MIBK 210.01
    2-propoxyethanol 725.97
    tert-butanol 1515.17
    MTBE 345.59
    2-butoxyethanol 331.06
    propionic acid 928.65
    o-xylene 60.52
    formic acid 899.52
    diethyl ether 213.66
    m-xylene 63.16
    p-xylene 74.83
    chlorobenzene 141.63
    dimethyl carbonate 133.57
    n-octane 8.54
    formamide 675.97
    cyclopentanone 872.29
    2-pentanone 351.53
    anisole 161.45
    cyclopentyl methyl ether 398.61
    gamma-butyrolactone 1017.3
    1-methoxy-2-propanol 1119.73
    pyridine 341.81
    3-pentanone 187.21
    furfural 778.64
    n-dodecane 10.42
    diethylene glycol 773.8
    diisopropyl ether 67.79
    tert-amyl alcohol 859.04
    acetylacetone 424.71
    n-hexadecane 11.36
    acetophenone 188.15
    methyl propionate 263.66
    isopentyl acetate 199.38
    trichloroethylene 656.91
    n-nonanol 191.37
    cyclohexanol 730.97
    benzyl alcohol 249.86
    2-ethylhexanol 192.56
    isooctanol 133.74
    dipropyl ether 128.11
    1,2-dichlorobenzene 159.94
    ethyl lactate 194.82
    propylene carbonate 517.35
    n-methylformamide 793.1
    2-pentanol 489.88
    n-pentane 28.87
    1-propoxy-2-propanol 469.61
    1-methoxy-2-propyl acetate 254.88
    2-(2-methoxypropoxy) propanol 364.93
    mesitylene 55.28
    ε-caprolactone 602.38
    p-cymene 51.87
    epichlorohydrin 754.13
    1,1,1-trichloroethane 296.61
    2-aminoethanol 1236.24
    morpholine-4-carbaldehyde 982.27
    sulfolane 1340.98
    2,2,4-trimethylpentane 21.25
    2-methyltetrahydrofuran 690.54
    n-hexyl acetate 286.49
    isooctane 17.57
    2-(2-butoxyethoxy)ethanol 559.07
    sec-butyl acetate 115.55
    tert-butyl acetate 252.11
    decalin 26.9
    glycerin 1365.58
    diglyme 714.16
    acrylic acid 852.75
    isopropyl myristate 104.74
    n-butyric acid 1066.14
    acetyl acetate 228.38
    di(2-ethylhexyl) phthalate 136.64
    ethyl propionate 150.04
    nitromethane 1542.63
    1,2-diethoxyethane 220.01
    benzonitrile 253.8
    trioctyl phosphate 108.81
    1-bromopropane 151.97
    gamma-valerolactone 1083.91
    n-decanol 137.51
    triethyl phosphate 91.34
    4-methyl-2-pentanol 225.97
    propionitrile 323.83
    vinylene carbonate 439.32
    1,1,2-trichlorotrifluoroethane 892.59
    DMS 197.21
    cumene 51.52
    2-octanol 127.9
    2-hexanone 226.18
    octyl acetate 148.08
    limonene 88.13
    1,2-dimethoxyethane 813.87
    ethyl orthosilicate 88.4
    tributyl phosphate 126.58
    diacetone alcohol 500.28
    N,N-dimethylaniline 136.39
    acrylonitrile 393.8
    aniline 213.86
    1,3-propanediol 1345.49
    bromobenzene 109.94
    dibromomethane 302.9
    1,1,2,2-tetrachloroethane 670.61
    2-methyl-cyclohexyl acetate 152.85
    tetrabutyl urea 174.98
    diisobutyl methanol 111.43
    2-phenylethanol 217.21
    styrene 61.55
    dioctyl adipate 180.41
    dimethyl sulfate 273.87
    ethyl butyrate 136.67
    methyl lactate 374.85
    butyl lactate 218.34
    diethyl carbonate 105.74
    propanediol butyl ether 582.76
    triethyl orthoformate 116.67
    p-tert-butyltoluene 53.08
    methyl 4-tert-butylbenzoate 229.02
    morpholine 1213.41
    tert-butylamine 643.72
    n-dodecanol 101.77
    dimethoxymethane 518.98
    ethylene carbonate 356.08
    cyrene 347.39
    2-ethoxyethyl acetate 188.28
    2-ethylhexyl acetate 135.88
    1,2,4-trichlorobenzene 217.36
    4-methylpyridine 335.84
    dibutyl ether 144.77
    2,6-dimethyl-4-heptanol 111.43
    DEF 456.21
    dimethyl isosorbide 469.85
    tetrachloroethylene 394.38
    eugenol 260.38
    triacetin 292.31
    span 80 405.59
    1,4-butanediol 495.67
    1,1-dichloroethane 338.31
    2-methyl-1-pentanol 378.63
    methyl formate 507.1
    2-methyl-1-butanol 557.04
    n-decane 16.1
    butyronitrile 389.4
    3,7-dimethyl-1-octanol 208.8
    1-chlorooctane 81.61
    1-chlorotetradecane 33.14
    n-nonane 15.45
    undecane 12.31
    tert-butylcyclohexane 29.24
    cyclooctane 13.94
    cyclopentanol 966.88
    tetrahydropyran 736.26
    tert-amyl methyl ether 230.79
    2,5,8-trioxanonane 560.4
    1-hexene 114.02
    2-isopropoxyethanol 372.19
    2,2,2-trifluoroethanol 519.17
    methyl butyrate 243.68

    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