4-[(5-Butyldodecan-5-YL)oxy]-3-hydroxy-4-oxobutanoate

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  • Identifiers

    CAS number
    399551-19-0

    Molecular formula
    C20H37O5-

    SMILES
    CCCCCCCC(CCCC)(CCCC)OC(=O)C(CC(=O)[O-])O

    Safety labels

  • Odor profile

    Fragrance
    Oily 41.53%
    Fatty 41.16%
    Waxy 38.74%
    Odorless 35.89%
    Lactonic 34.99%
    Milky 31.71%
    Fruity 31.0%
    Herbal 29.66%
    Peach 28.39%
    Buttery 26.82%

     

    Flavor
    Bland 33.38%
    Mild 31.36%
    Odorless 31.23%
    Oily 26.75%
    Herbal 24.56%
    Waxy 24.06%
    Woody 23.09%
    Fatty 22.94%
    Slightly waxy 20.97%
    Bay oil 20.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.5

    pKa est.
    4.17 (weak acid)

    Molecular weight
    357.5 g/mol

    Flash point

    • 189.91 ˚C est.

  • Synonyms

    • 399551-19-0
    • 4-[(5-BUTYLDODECAN-5-YL)OXY]-3-HYDROXY-4-OXOBUTANOATE
    • 4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoate
    • DTXSID80634549
    • 399551-19-0

  • Applications

    4-[(5-Butyldodecan-5-YL)oxy]-3-hydroxy-4-oxobutanoate (CAS 399551-19-0) is a lipophilic ester bearing a hydroxy and ketone functionality, typically used as an intermediate for the preparation of specialty esters and lipophilic additives. Real-world applications may include use as an emollient and solvent component in cosmetics and personal care formulations; a plasticizer or processing aid for polymers and coatings; an additive in coatings and inks to improve flow, gloss, and film formation; an intermediate in the production of specialty esters and lipophilic additives for the chemical industry; and as a co-solvent or formulation additive in cleaning products, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 509.38
    methanol 521.17
    isopropanol 452.47
    water 0.25
    ethyl acetate 566.86
    n-propanol 584.88
    acetone 814.86
    n-butanol 437.08
    acetonitrile 280.6
    DMF 1594.67
    toluene 271.97
    isobutanol 466.8
    1,4-dioxane 566.85
    methyl acetate 506.91
    THF 1359.91
    2-butanone 760.66
    n-pentanol 384.1
    sec-butanol 556.82
    n-hexane 59.14
    ethylene glycol 64.2
    NMP 1749.98
    cyclohexane 117.39
    DMSO 1878.53
    n-butyl acetate 485.69
    n-octanol 200.64
    chloroform 824.52
    n-propyl acetate 470.04
    acetic acid 514.49
    dichloromethane 923.47
    cyclohexanone 1303.8
    propylene glycol 161.2
    isopropyl acetate 513.66
    DMAc 1947.67
    2-ethoxyethanol 554.67
    isopentanol 441.18
    n-heptane 22.42
    ethyl formate 333.31
    1,2-dichloroethane 944.96
    n-hexanol 292.29
    2-methoxyethanol 688.7
    isobutyl acetate 334.47
    tetrachloromethane 168.88
    n-pentyl acetate 502.05
    transcutol 1290.84
    n-heptanol 195.4
    ethylbenzene 187.78
    MIBK 507.77
    2-propoxyethanol 522.07
    tert-butanol 620.48
    MTBE 641.05
    2-butoxyethanol 437.54
    propionic acid 434.79
    o-xylene 250.38
    formic acid 162.49
    diethyl ether 428.03
    m-xylene 203.38
    p-xylene 243.02
    chlorobenzene 405.43
    dimethyl carbonate 267.5
    n-octane 17.6
    formamide 310.09
    cyclopentanone 1353.31
    2-pentanone 665.22
    anisole 388.82
    cyclopentyl methyl ether 726.95
    gamma-butyrolactone 1275.56
    1-methoxy-2-propanol 635.17
    pyridine 684.9
    3-pentanone 558.19
    furfural 879.22
    n-dodecane 13.07
    diethylene glycol 284.64
    diisopropyl ether 177.21
    tert-amyl alcohol 660.91
    acetylacetone 841.65
    n-hexadecane 15.44
    acetophenone 488.58
    methyl propionate 519.41
    isopentyl acetate 520.26
    trichloroethylene 1268.69
    n-nonanol 186.93
    cyclohexanol 512.47
    benzyl alcohol 331.33
    2-ethylhexanol 207.1
    isooctanol 181.47
    dipropyl ether 201.38
    1,2-dichlorobenzene 428.88
    ethyl lactate 247.57
    propylene carbonate 728.59
    n-methylformamide 564.5
    2-pentanol 358.6
    n-pentane 49.26
    1-propoxy-2-propanol 403.72
    1-methoxy-2-propyl acetate 518.19
    2-(2-methoxypropoxy) propanol 438.13
    mesitylene 143.99
    ε-caprolactone 1105.9
    p-cymene 113.88
    epichlorohydrin 1323.48
    1,1,1-trichloroethane 731.13
    2-aminoethanol 224.94
    morpholine-4-carbaldehyde 1170.08
    sulfolane 1998.64
    2,2,4-trimethylpentane 49.04
    2-methyltetrahydrofuran 1020.72
    n-hexyl acetate 573.43
    isooctane 26.84
    2-(2-butoxyethoxy)ethanol 560.63
    sec-butyl acetate 391.09
    tert-butyl acetate 629.61
    decalin 73.75
    glycerin 202.46
    diglyme 958.42
    acrylic acid 318.39
    isopropyl myristate 191.83
    n-butyric acid 632.09
    acetyl acetate 405.09
    di(2-ethylhexyl) phthalate 213.77
    ethyl propionate 409.73
    nitromethane 890.22
    1,2-diethoxyethane 472.87
    benzonitrile 367.6
    trioctyl phosphate 153.05
    1-bromopropane 542.29
    gamma-valerolactone 1572.08
    n-decanol 125.11
    triethyl phosphate 202.36
    4-methyl-2-pentanol 232.93
    propionitrile 310.81
    vinylene carbonate 555.52
    1,1,2-trichlorotrifluoroethane 849.43
    DMS 422.32
    cumene 141.52
    2-octanol 162.97
    2-hexanone 483.41
    octyl acetate 255.38
    limonene 198.31
    1,2-dimethoxyethane 821.34
    ethyl orthosilicate 196.17
    tributyl phosphate 190.68
    diacetone alcohol 662.69
    N,N-dimethylaniline 299.2
    acrylonitrile 341.78
    aniline 345.26
    1,3-propanediol 324.9
    bromobenzene 411.51
    dibromomethane 653.94
    1,1,2,2-tetrachloroethane 1274.92
    2-methyl-cyclohexyl acetate 362.03
    tetrabutyl urea 271.66
    diisobutyl methanol 123.97
    2-phenylethanol 281.47
    styrene 215.23
    dioctyl adipate 308.27
    dimethyl sulfate 569.6
    ethyl butyrate 324.09
    methyl lactate 320.81
    butyl lactate 397.53
    diethyl carbonate 216.6
    propanediol butyl ether 417.77
    triethyl orthoformate 243.14
    p-tert-butyltoluene 112.97
    methyl 4-tert-butylbenzoate 463.28
    morpholine 917.3
    tert-butylamine 380.18
    n-dodecanol 88.75
    dimethoxymethane 671.28
    ethylene carbonate 516.89
    cyrene 440.73
    2-ethoxyethyl acetate 596.67
    2-ethylhexyl acetate 408.31
    1,2,4-trichlorobenzene 531.36
    4-methylpyridine 752.91
    dibutyl ether 245.83
    2,6-dimethyl-4-heptanol 123.97
    DEF 915.3
    dimethyl isosorbide 648.76
    tetrachloroethylene 772.51
    eugenol 385.28
    triacetin 539.13
    span 80 380.74
    1,4-butanediol 164.53
    1,1-dichloroethane 720.65
    2-methyl-1-pentanol 399.69
    methyl formate 360.8
    2-methyl-1-butanol 458.74
    n-decane 25.86
    butyronitrile 348.58
    3,7-dimethyl-1-octanol 214.93
    1-chlorooctane 162.05
    1-chlorotetradecane 54.47
    n-nonane 23.9
    undecane 17.3
    tert-butylcyclohexane 56.56
    cyclooctane 32.11
    cyclopentanol 573.6
    tetrahydropyran 840.98
    tert-amyl methyl ether 541.56
    2,5,8-trioxanonane 637.77
    1-hexene 223.89
    2-isopropoxyethanol 435.73
    2,2,2-trifluoroethanol 221.37
    methyl butyrate 593.3

    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