Butanoic acid, 3-oxo-, hexadecyl ester

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  • Identifiers

    CAS number
    57582-42-0

    Molecular formula
    C20H38O3

    SMILES
    CCCCCCCCCCCCCCCCOC(=O)CC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fatty 70.7%
    Waxy 64.47%
    Oily 56.55%
    Fruity 45.66%
    Sweet 38.25%
    Creamy 38.21%
    Dairy 33.69%
    Floral 33.31%
    Milky 30.34%
    Buttery 30.23%

     

    Flavor
    Waxy 65.5%
    Fatty 54.57%
    Oily 48.44%
    Soapy 42.89%
    Fruity 39.81%
    Coconut 39.64%
    Creamy 39.37%
    Fat 36.26%
    Mild 36.0%
    Sweet 35.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.6

    pKa est.
    7.36 (neutral)

    Molecular weight
    326.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    393°C

    Flash point

    • 173.4 ˚C est.

  • Synonyms

    • Butanoic acid, 3-oxo-, hexadecyl ester
    • RefChem:571492
    • Hexadecyl acetoacetate
    • hexadecyl 3-oxobutanoate
    • 57582-42-0
    • EINECS 260-825-9
    • SCHEMBL5972557
    • DTXSID60206208
    • QJADJIMJRBMECI-UHFFFAOYSA-N
    • DB-319633
    • NS00033751
    • 57582-42-0

  • Applications

    Butanoic acid, 3-oxo-, hexadecyl ester (CAS 57582-42-0) is used primarily as a fragrance ingredient and fixative in perfumery, helping to extend and balance aroma. It may be employed in cosmetics and personal care products as a scented component, and in household products such as detergents and cleaners for fragrance performance. It serves as an intermediate in industrial manufacturing for the synthesis of fragrance-related compounds and specialty esters, and may be used in coatings or inks as a fragrance additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 44.86
    methanol 52.38
    isopropanol 69.69
    water 0.04
    ethyl acetate 287.84
    n-propanol 67.83
    acetone 273.36
    n-butanol 79.79
    acetonitrile 102.2
    DMF 481.82
    toluene 136.18
    isobutanol 85.19
    1,4-dioxane 315.74
    methyl acetate 211.36
    THF 999.18
    2-butanone 314.68
    n-pentanol 69.79
    sec-butanol 92.46
    n-hexane 32.31
    ethylene glycol 5.63
    NMP 1123.13
    cyclohexane 158.48
    DMSO 620.96
    n-butyl acetate 312.92
    n-octanol 73.14
    chloroform 1060.53
    n-propyl acetate 365.76
    acetic acid 127.82
    dichloromethane 1061.04
    cyclohexanone 1056.15
    propylene glycol 21.73
    isopropyl acetate 278.13
    DMAc 820.43
    2-ethoxyethanol 150.03
    isopentanol 115.49
    n-heptane 26.22
    ethyl formate 152.64
    1,2-dichloroethane 742.52
    n-hexanol 64.42
    2-methoxyethanol 170.2
    isobutyl acetate 257.65
    tetrachloromethane 213.73
    n-pentyl acetate 409.89
    transcutol 753.51
    n-heptanol 61.04
    ethylbenzene 103.32
    MIBK 321.08
    2-propoxyethanol 166.11
    tert-butanol 154.33
    MTBE 224.31
    2-butoxyethanol 180.36
    propionic acid 130.53
    o-xylene 127.71
    formic acid 24.47
    diethyl ether 153.32
    m-xylene 110.57
    p-xylene 165.28
    chlorobenzene 289.36
    dimethyl carbonate 83.9
    n-octane 13.54
    formamide 57.0
    cyclopentanone 1101.19
    2-pentanone 333.98
    anisole 223.35
    cyclopentyl methyl ether 520.85
    gamma-butyrolactone 971.16
    1-methoxy-2-propanol 201.19
    pyridine 391.69
    3-pentanone 281.5
    furfural 614.87
    n-dodecane 8.49
    diethylene glycol 69.63
    diisopropyl ether 85.46
    tert-amyl alcohol 170.88
    acetylacetone 474.25
    n-hexadecane 10.75
    acetophenone 306.36
    methyl propionate 231.34
    isopentyl acetate 317.35
    trichloroethylene 1218.65
    n-nonanol 77.04
    cyclohexanol 243.44
    benzyl alcohol 141.81
    2-ethylhexanol 86.59
    isooctanol 74.34
    dipropyl ether 191.67
    1,2-dichlorobenzene 358.97
    ethyl lactate 136.56
    propylene carbonate 526.78
    n-methylformamide 142.28
    2-pentanol 76.78
    n-pentane 18.19
    1-propoxy-2-propanol 189.85
    1-methoxy-2-propyl acetate 293.95
    2-(2-methoxypropoxy) propanol 221.11
    mesitylene 90.98
    ε-caprolactone 787.34
    p-cymene 80.7
    epichlorohydrin 936.44
    1,1,1-trichloroethane 836.17
    2-aminoethanol 25.01
    morpholine-4-carbaldehyde 640.91
    sulfolane 1680.95
    2,2,4-trimethylpentane 22.28
    2-methyltetrahydrofuran 690.75
    n-hexyl acetate 394.29
    isooctane 12.82
    2-(2-butoxyethoxy)ethanol 264.85
    sec-butyl acetate 272.63
    tert-butyl acetate 398.56
    decalin 59.74
    glycerin 41.32
    diglyme 617.11
    acrylic acid 92.84
    isopropyl myristate 136.61
    n-butyric acid 291.66
    acetyl acetate 213.73
    di(2-ethylhexyl) phthalate 116.81
    ethyl propionate 306.31
    nitromethane 355.09
    1,2-diethoxyethane 315.35
    benzonitrile 212.12
    trioctyl phosphate 84.59
    1-bromopropane 356.79
    gamma-valerolactone 1163.9
    n-decanol 50.78
    triethyl phosphate 183.04
    4-methyl-2-pentanol 65.81
    propionitrile 120.76
    vinylene carbonate 388.07
    1,1,2-trichlorotrifluoroethane 599.61
    DMS 225.9
    cumene 81.26
    2-octanol 63.92
    2-hexanone 322.79
    octyl acetate 161.29
    limonene 158.98
    1,2-dimethoxyethane 466.16
    ethyl orthosilicate 169.33
    tributyl phosphate 124.13
    diacetone alcohol 355.39
    N,N-dimethylaniline 170.85
    acrylonitrile 135.21
    aniline 143.54
    1,3-propanediol 53.01
    bromobenzene 345.89
    dibromomethane 679.83
    1,1,2,2-tetrachloroethane 1262.25
    2-methyl-cyclohexyl acetate 308.39
    tetrabutyl urea 198.19
    diisobutyl methanol 69.21
    2-phenylethanol 120.26
    styrene 125.06
    dioctyl adipate 250.98
    dimethyl sulfate 247.72
    ethyl butyrate 315.07
    methyl lactate 109.4
    butyl lactate 252.93
    diethyl carbonate 180.89
    propanediol butyl ether 158.42
    triethyl orthoformate 248.13
    p-tert-butyltoluene 75.4
    methyl 4-tert-butylbenzoate 315.3
    morpholine 462.14
    tert-butylamine 106.3
    n-dodecanol 36.53
    dimethoxymethane 223.29
    ethylene carbonate 352.14
    cyrene 278.14
    2-ethoxyethyl acetate 387.84
    2-ethylhexyl acetate 278.36
    1,2,4-trichlorobenzene 444.47
    4-methylpyridine 413.22
    dibutyl ether 232.86
    2,6-dimethyl-4-heptanol 69.21
    DEF 451.86
    dimethyl isosorbide 552.15
    tetrachloroethylene 714.01
    eugenol 232.54
    triacetin 444.07
    span 80 215.2
    1,4-butanediol 24.71
    1,1-dichloroethane 602.87
    2-methyl-1-pentanol 95.85
    methyl formate 105.08
    2-methyl-1-butanol 104.68
    n-decane 19.6
    butyronitrile 154.27
    3,7-dimethyl-1-octanol 95.52
    1-chlorooctane 113.74
    1-chlorotetradecane 35.43
    n-nonane 18.91
    undecane 12.05
    tert-butylcyclohexane 39.23
    cyclooctane 31.88
    cyclopentanol 270.61
    tetrahydropyran 559.98
    tert-amyl methyl ether 221.98
    2,5,8-trioxanonane 383.48
    1-hexene 89.43
    2-isopropoxyethanol 141.29
    2,2,2-trifluoroethanol 72.5
    methyl butyrate 462.14

    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