Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester

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  • Identifiers

    CAS number
    53161-46-9

    Molecular formula
    C27H54O5

    SMILES
    CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO

    Safety labels

  • Odor profile

    Fragrance
    Waxy 62.04%
    Fatty 47.12%
    Oily 44.81%
    Odorless 36.08%
    Woody 28.13%
    Sweet 27.3%
    Fresh 25.08%
    Amber 24.59%
    Clean 23.33%
    Balsamic 22.91%

     

    Flavor
    Waxy 54.1%
    Mild 41.06%
    Oily 37.98%
    Fatty 36.96%
    Bland 31.48%
    Soapy 28.82%
    Faint 25.02%
    Odorless 23.84%
    Slightly waxy 23.24%
    Beer 23.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.8

    pKa est.
    5.53 (weak acid)

    Molecular weight
    458.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    600°C

    Flash point

    • 232.16 ˚C est.

  • Synonyms

    • Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester
    • DTXSID10886039
    • RefChem:590046
    • DTXCID301025389
    • Pentaerythritol monobehenate
    • pentaerythritol behenate
    • 53161-46-9
    • pentaerythrityl monobehenate
    • 3-Hydroxy-2,2-bis(hydroxymethyl)propyl docosanoate
    • HN66T7Z22J
    • EINECS 258-401-3
    • UNII-HN66T7Z22J
    • SCHEMBL217209
    • Docosanoic acid,3-hydroxy-2,2-bis(hydroxymethyl)propyl ester
    • NS00056933
    • Q27280012
    • 53161-46-9

  • Applications

    Docosanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester is a long-chain fatty acid ester of a triol; it can serve as a fatty ester additive in various formulations. In cosmetics and personal care, it acts as an emollient and thickener/emulsifier, enhancing texture and conditioning in creams and lotions. In polymers and coatings, the molecule can function as a reactive crosslinkable additive or internal plasticizer for alkyds, polyurethanes, and epoxies, with residual hydroxyl groups that can react with isocyanates or epoxides to tailor hardness, flexibility, and adhesion. It also serves as a processing aid or rheology modifier in industrial coatings and inks, helping control flow and leveling. As an intermediate, it can be used to make other functional fatty ester derivatives or to form specialty plasticizers and lubricants for polymers and adhesives. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.02
    methanol 13.93
    isopropanol 7.71
    water 0.39
    ethyl acetate 40.68
    n-propanol 12.25
    acetone 36.4
    n-butanol 12.4
    acetonitrile 9.53
    DMF 112.62
    toluene 18.07
    isobutanol 13.0
    1,4-dioxane 59.84
    methyl acetate 34.15
    THF 201.74
    2-butanone 52.61
    n-pentanol 12.33
    sec-butanol 13.93
    n-hexane 3.55
    ethylene glycol 2.5
    NMP 379.05
    cyclohexane 16.12
    DMSO 149.57
    n-butyl acetate 47.45
    n-octanol 24.14
    chloroform 159.53
    n-propyl acetate 60.78
    acetic acid 42.91
    dichloromethane 138.69
    cyclohexanone 190.71
    propylene glycol 6.57
    isopropyl acetate 49.6
    DMAc 254.34
    2-ethoxyethanol 38.58
    isopentanol 17.03
    n-heptane 4.66
    ethyl formate 28.17
    1,2-dichloroethane 86.88
    n-hexanol 11.29
    2-methoxyethanol 43.52
    isobutyl acetate 46.67
    tetrachloromethane 44.32
    n-pentyl acetate 116.17
    transcutol 222.86
    n-heptanol 23.52
    ethylbenzene 15.96
    MIBK 54.03
    2-propoxyethanol 38.85
    tert-butanol 21.38
    MTBE 32.4
    2-butoxyethanol 74.65
    propionic acid 37.77
    o-xylene 24.91
    formic acid 17.12
    diethyl ether 16.99
    m-xylene 18.23
    p-xylene 23.64
    chlorobenzene 36.8
    dimethyl carbonate 33.44
    n-octane 3.17
    formamide 30.9
    cyclopentanone 227.8
    2-pentanone 49.66
    anisole 33.98
    cyclopentyl methyl ether 109.34
    gamma-butyrolactone 257.68
    1-methoxy-2-propanol 51.54
    pyridine 61.26
    3-pentanone 52.99
    furfural 161.22
    n-dodecane 1.87
    diethylene glycol 19.58
    diisopropyl ether 13.93
    tert-amyl alcohol 29.75
    acetylacetone 91.44
    n-hexadecane 2.23
    acetophenone 69.36
    methyl propionate 52.74
    isopentyl acetate 59.49
    trichloroethylene 189.36
    n-nonanol 25.37
    cyclohexanol 41.58
    benzyl alcohol 26.15
    2-ethylhexanol 17.37
    isooctanol 28.17
    dipropyl ether 31.81
    1,2-dichlorobenzene 57.65
    ethyl lactate 44.39
    propylene carbonate 156.02
    n-methylformamide 38.07
    2-pentanol 12.64
    n-pentane 2.54
    1-propoxy-2-propanol 51.13
    1-methoxy-2-propyl acetate 75.36
    2-(2-methoxypropoxy) propanol 74.79
    mesitylene 16.7
    ε-caprolactone 198.99
    p-cymene 17.64
    epichlorohydrin 177.48
    1,1,1-trichloroethane 110.72
    2-aminoethanol 8.32
    morpholine-4-carbaldehyde 185.3
    sulfolane 605.81
    2,2,4-trimethylpentane 5.72
    2-methyltetrahydrofuran 113.24
    n-hexyl acetate 100.37
    isooctane 2.65
    2-(2-butoxyethoxy)ethanol 87.61
    sec-butyl acetate 54.49
    tert-butyl acetate 96.54
    decalin 9.13
    glycerin 17.54
    diglyme 212.82
    acrylic acid 33.3
    isopropyl myristate 31.58
    n-butyric acid 65.81
    acetyl acetate 40.29
    di(2-ethylhexyl) phthalate 34.9
    ethyl propionate 55.1
    nitromethane 89.48
    1,2-diethoxyethane 63.7
    benzonitrile 30.98
    trioctyl phosphate 26.21
    1-bromopropane 35.03
    gamma-valerolactone 304.96
    n-decanol 15.13
    triethyl phosphate 54.0
    4-methyl-2-pentanol 14.03
    propionitrile 13.97
    vinylene carbonate 115.5
    1,1,2-trichlorotrifluoroethane 186.09
    DMS 58.09
    cumene 14.96
    2-octanol 22.57
    2-hexanone 51.56
    octyl acetate 39.95
    limonene 29.78
    1,2-dimethoxyethane 85.76
    ethyl orthosilicate 51.02
    tributyl phosphate 34.27
    diacetone alcohol 103.23
    N,N-dimethylaniline 36.02
    acrylonitrile 18.37
    aniline 23.24
    1,3-propanediol 14.0
    bromobenzene 40.7
    dibromomethane 80.62
    1,1,2,2-tetrachloroethane 213.3
    2-methyl-cyclohexyl acetate 71.02
    tetrabutyl urea 53.57
    diisobutyl methanol 16.78
    2-phenylethanol 23.59
    styrene 15.77
    dioctyl adipate 64.81
    dimethyl sulfate 115.13
    ethyl butyrate 62.94
    methyl lactate 45.61
    butyl lactate 96.41
    diethyl carbonate 38.69
    propanediol butyl ether 64.2
    triethyl orthoformate 67.92
    p-tert-butyltoluene 18.03
    methyl 4-tert-butylbenzoate 124.16
    morpholine 89.31
    tert-butylamine 14.14
    n-dodecanol 9.88
    dimethoxymethane 58.52
    ethylene carbonate 98.07
    cyrene 102.28
    2-ethoxyethyl acetate 119.54
    2-ethylhexyl acetate 52.54
    1,2,4-trichlorobenzene 79.26
    4-methylpyridine 52.56
    dibutyl ether 38.95
    2,6-dimethyl-4-heptanol 16.78
    DEF 96.54
    dimethyl isosorbide 183.11
    tetrachloroethylene 134.62
    eugenol 87.58
    triacetin 142.74
    span 80 71.45
    1,4-butanediol 7.02
    1,1-dichloroethane 59.57
    2-methyl-1-pentanol 17.89
    methyl formate 31.03
    2-methyl-1-butanol 18.33
    n-decane 4.56
    butyronitrile 15.71
    3,7-dimethyl-1-octanol 25.18
    1-chlorooctane 22.67
    1-chlorotetradecane 6.28
    n-nonane 4.19
    undecane 2.69
    tert-butylcyclohexane 6.94
    cyclooctane 5.68
    cyclopentanol 49.11
    tetrahydropyran 81.2
    tert-amyl methyl ether 44.01
    2,5,8-trioxanonane 119.8
    1-hexene 8.42
    2-isopropoxyethanol 34.99
    2,2,2-trifluoroethanol 36.09
    methyl butyrate 84.56

    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