Docosanoic acid, 1,1'-[2,2-bis(hydroxymethyl)-1,3-propanediyl] ester

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  • Identifiers

    CAS number
    68258-72-0

    Molecular formula
    C49H96O6

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

    Safety labels

  • Odor profile

    Fragrance
    Waxy 71.96%
    Fatty 55.97%
    Oily 45.55%
    Odorless 37.19%
    Sweet 20.64%
    Creamy 20.51%
    Woody 18.98%
    Balsamic 18.87%
    Amber 17.49%
    Clean 17.43%

     

    Flavor
    Waxy 53.31%
    Mild 42.89%
    Fatty 38.45%
    Oily 38.26%
    Bland 36.52%
    Faint 29.66%
    Soapy 24.18%
    Fat 24.06%
    Slightly waxy 24.06%
    Odorless 23.82%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    19.9

    pKa est.
    2.88 (strong acid)

    Molecular weight
    781.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1042°C

    Flash point

    • 272.58 ˚C est.

  • Synonyms

    • Pentaerythritol dibehenate
    • 68258-72-0
    • 2,2-Bis(hydroxymethyl)propane-1,3-diyl didocosanoate
    • EINECS 269-495-0
    • Docosanoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester
    • DTXSID40987785
    • Docosanoic acid, 1,1'-(2,2-bis(hydroxymethyl)-1,3-propanediyl) ester
    • Docosanoic acid, 1,1'-[2,2-bis(hydroxymethyl)-1,3-propanediyl] ester
    • RefChem:590041
    • DTXCID701414940
    • 269-495-0
    • QB5PA4MA38
    • SCHEMBL9479896
    • Docosanoic acid, diester with pentaerythritol
    • NS00061235
    • 1,1'-[2,2-Bis(hydroxymethyl)-1,3-propanediyl] didocosanoate
    • 68258-72-0

  • Applications

    Docosanoic acid, 1,1'-[2,2-bis(hydroxymethyl)-1,3-propanediyl] ester (CAS 68258-72-0) is a high-molecular-weight wax ester that is commonly used as a thickener and emollient in cosmetics and personal care products. It can function as a lubricant or processing aid in polymer and plastics formulations, helping adjust rheology and impart slip. In coatings and inks, it acts as a wax additive to improve gloss, slip, and barrier properties, and may also serve as a conditioning or release component in industrial manufacturing. Additionally, it may be employed as a processing aid or plasticizer in polyolefin-based systems, or as an intermediate for specialty esters in formulation work.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.08
    methanol 12.68
    isopropanol 7.64
    water 0.38
    ethyl acetate 66.65
    n-propanol 13.4
    acetone 52.41
    n-butanol 12.16
    acetonitrile 15.18
    DMF 138.25
    toluene 36.05
    isobutanol 12.51
    1,4-dioxane 67.54
    methyl acetate 51.74
    THF 206.24
    2-butanone 68.63
    n-pentanol 12.46
    sec-butanol 14.65
    n-hexane 4.07
    ethylene glycol 2.48
    NMP 591.08
    cyclohexane 11.8
    DMSO 129.91
    n-butyl acetate 52.41
    n-octanol 19.67
    chloroform 242.8
    n-propyl acetate 64.01
    acetic acid 59.83
    dichloromethane 216.71
    cyclohexanone 215.31
    propylene glycol 6.66
    isopropyl acetate 67.71
    DMAc 340.09
    2-ethoxyethanol 37.12
    isopentanol 14.22
    n-heptane 4.31
    ethyl formate 38.94
    1,2-dichloroethane 112.76
    n-hexanol 9.98
    2-methoxyethanol 40.34
    isobutyl acetate 45.79
    tetrachloromethane 53.03
    n-pentyl acetate 113.62
    transcutol 190.79
    n-heptanol 18.03
    ethylbenzene 23.69
    MIBK 56.05
    2-propoxyethanol 39.37
    tert-butanol 14.94
    MTBE 32.2
    2-butoxyethanol 63.18
    propionic acid 47.68
    o-xylene 38.6
    formic acid 21.7
    diethyl ether 20.12
    m-xylene 30.41
    p-xylene 33.18
    chlorobenzene 67.39
    dimethyl carbonate 61.05
    n-octane 2.9
    formamide 36.11
    cyclopentanone 290.26
    2-pentanone 65.77
    anisole 46.26
    cyclopentyl methyl ether 122.54
    gamma-butyrolactone 359.12
    1-methoxy-2-propanol 47.99
    pyridine 101.26
    3-pentanone 73.74
    furfural 243.76
    n-dodecane 1.71
    diethylene glycol 17.32
    diisopropyl ether 14.5
    tert-amyl alcohol 25.17
    acetylacetone 133.68
    n-hexadecane 2.02
    acetophenone 90.59
    methyl propionate 80.92
    isopentyl acetate 57.58
    trichloroethylene 299.5
    n-nonanol 21.19
    cyclohexanol 37.42
    benzyl alcohol 31.91
    2-ethylhexanol 14.21
    isooctanol 20.53
    dipropyl ether 30.74
    1,2-dichlorobenzene 100.93
    ethyl lactate 48.01
    propylene carbonate 209.01
    n-methylformamide 53.36
    2-pentanol 12.36
    n-pentane 2.8
    1-propoxy-2-propanol 47.28
    1-methoxy-2-propyl acetate 88.24
    2-(2-methoxypropoxy) propanol 70.29
    mesitylene 22.95
    ε-caprolactone 241.07
    p-cymene 19.43
    epichlorohydrin 237.52
    1,1,1-trichloroethane 162.05
    2-aminoethanol 8.14
    morpholine-4-carbaldehyde 239.43
    sulfolane 718.84
    2,2,4-trimethylpentane 5.43
    2-methyltetrahydrofuran 128.63
    n-hexyl acetate 101.39
    isooctane 2.29
    2-(2-butoxyethoxy)ethanol 77.06
    sec-butyl acetate 59.37
    tert-butyl acetate 110.13
    decalin 8.99
    glycerin 16.03
    diglyme 195.26
    acrylic acid 46.17
    isopropyl myristate 29.78
    n-butyric acid 72.63
    acetyl acetate 74.64
    di(2-ethylhexyl) phthalate 37.35
    ethyl propionate 72.16
    nitromethane 137.92
    1,2-diethoxyethane 62.39
    benzonitrile 42.7
    trioctyl phosphate 25.47
    1-bromopropane 44.03
    gamma-valerolactone 391.02
    n-decanol 12.53
    triethyl phosphate 58.38
    4-methyl-2-pentanol 11.67
    propionitrile 19.46
    vinylene carbonate 178.83
    1,1,2-trichlorotrifluoroethane 246.64
    DMS 88.27
    cumene 18.55
    2-octanol 17.27
    2-hexanone 57.03
    octyl acetate 40.3
    limonene 31.55
    1,2-dimethoxyethane 76.18
    ethyl orthosilicate 52.2
    tributyl phosphate 35.89
    diacetone alcohol 98.6
    N,N-dimethylaniline 47.67
    acrylonitrile 28.13
    aniline 35.39
    1,3-propanediol 11.67
    bromobenzene 80.09
    dibromomethane 110.06
    1,1,2,2-tetrachloroethane 297.67
    2-methyl-cyclohexyl acetate 71.61
    tetrabutyl urea 53.42
    diisobutyl methanol 12.38
    2-phenylethanol 24.58
    styrene 25.02
    dioctyl adipate 63.04
    dimethyl sulfate 192.52
    ethyl butyrate 68.7
    methyl lactate 61.57
    butyl lactate 96.48
    diethyl carbonate 44.46
    propanediol butyl ether 54.38
    triethyl orthoformate 71.84
    p-tert-butyltoluene 20.29
    methyl 4-tert-butylbenzoate 142.7
    morpholine 91.42
    tert-butylamine 9.92
    n-dodecanol 8.06
    dimethoxymethane 74.89
    ethylene carbonate 137.74
    cyrene 113.51
    2-ethoxyethyl acetate 143.72
    2-ethylhexyl acetate 54.22
    1,2,4-trichlorobenzene 143.43
    4-methylpyridine 89.21
    dibutyl ether 35.09
    2,6-dimethyl-4-heptanol 12.38
    DEF 119.76
    dimethyl isosorbide 196.37
    tetrachloroethylene 177.71
    eugenol 91.45
    triacetin 175.22
    span 80 67.97
    1,4-butanediol 6.9
    1,1-dichloroethane 87.98
    2-methyl-1-pentanol 16.79
    methyl formate 50.25
    2-methyl-1-butanol 17.69
    n-decane 4.15
    butyronitrile 18.4
    3,7-dimethyl-1-octanol 20.53
    1-chlorooctane 21.43
    1-chlorotetradecane 6.25
    n-nonane 3.79
    undecane 2.46
    tert-butylcyclohexane 6.81
    cyclooctane 5.75
    cyclopentanol 45.98
    tetrahydropyran 82.34
    tert-amyl methyl ether 47.04
    2,5,8-trioxanonane 108.35
    1-hexene 10.58
    2-isopropoxyethanol 33.42
    2,2,2-trifluoroethanol 48.09
    methyl butyrate 95.97

    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