2,2-Bis(hydroxymethyl)-1,3-propanediol octadecanoate

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  • Identifiers

    CAS number
    8045-34-9

    Molecular formula
    C23H48O6

    SMILES
    CCCCCCCCCCCCCCCCCC(=O)O.C(C(CO)(CO)CO)O

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  • Odor profile

    Fragrance
    Waxy 81.92%
    Fatty 75.79%
    Oily 43.56%
    Odorless 29.7%
    Creamy 28.82%
    Dairy 26.08%
    Soapy 22.1%
    Milky 22.08%
    Meaty 21.31%
    Savory 20.61%

     

    Flavor
    Fatty 63.43%
    Waxy 57.85%
    Mild 40.85%
    Fat 39.46%
    Coconut 36.45%
    Oily 32.48%
    Faint 32.15%
    Bland 31.19%
    Odorless 30.49%
    Soapy 28.68%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    7.25 (neutral)

    Molecular weight
    420.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    371°C

    Flash point

    • 187.95 ˚C est.

  • Synonyms

    • 8045-34-9
    • Octadecanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
    • RefChem:440845
    • 2,2-Bis(hydroxymethyl)-1,3-propanediol octadecanoate
    • 232-457-9
    • Stearic acid, ester with pentaerythritol
    • EINECS 232-457-9
    • SCHEMBL77297
    • DTXSID00873433
    • Octadecanoic acid 2,2-bis(hydroxymethyl)propane-1,3-diol (1:1)
    • Octadecanoic acid--2,2-bis(hydroxymethyl)propane-1,3-diol (1/1)
    • 8045-34-9

  • Applications

    2,2-Bis(hydroxymethyl)-1,3-propanediol octadecanoate (CAS 8045-34-9) is a fatty‑acid diol ester used primarily as an emollient and thickener in cosmetics and personal care formulations; it also functions as a lubricating plasticizer and flow‑enhancing additive in polymers and coatings, including alkyd resins and PVC. It may serve as a processing aid in industrial manufacturing and as a flexibilizing component in adhesives, and can act as a compatibility agent in certain polymer systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 38.37
    methanol 33.42
    isopropanol 64.5
    water 0.01
    ethyl acetate 122.27
    n-propanol 52.18
    acetone 63.36
    n-butanol 63.57
    acetonitrile 22.04
    DMF 180.14
    toluene 44.33
    isobutanol 57.24
    1,4-dioxane 126.38
    methyl acetate 68.49
    THF 544.51
    2-butanone 114.93
    n-pentanol 59.06
    sec-butanol 65.82
    n-hexane 30.57
    ethylene glycol 2.47
    NMP 440.84
    cyclohexane 85.36
    DMSO 276.31
    n-butyl acetate 225.64
    n-octanol 71.18
    chloroform 269.69
    n-propyl acetate 204.25
    acetic acid 36.86
    dichloromethane 268.58
    cyclohexanone 395.71
    propylene glycol 12.23
    isopropyl acetate 152.76
    DMAc 296.55
    2-ethoxyethanol 106.33
    isopentanol 94.27
    n-heptane 33.43
    ethyl formate 54.78
    1,2-dichloroethane 224.72
    n-hexanol 70.96
    2-methoxyethanol 109.98
    isobutyl acetate 163.14
    tetrachloromethane 79.25
    n-pentyl acetate 307.38
    transcutol 561.52
    n-heptanol 67.86
    ethylbenzene 50.78
    MIBK 177.67
    2-propoxyethanol 141.46
    tert-butanol 127.24
    MTBE 163.32
    2-butoxyethanol 171.32
    propionic acid 50.97
    o-xylene 52.57
    formic acid 6.87
    diethyl ether 95.52
    m-xylene 49.38
    p-xylene 73.88
    chlorobenzene 86.92
    dimethyl carbonate 29.46
    n-octane 15.8
    formamide 14.79
    cyclopentanone 424.17
    2-pentanone 147.06
    anisole 108.56
    cyclopentyl methyl ether 279.46
    gamma-butyrolactone 356.41
    1-methoxy-2-propanol 147.86
    pyridine 135.53
    3-pentanone 109.19
    furfural 234.08
    n-dodecane 8.61
    diethylene glycol 46.66
    diisopropyl ether 70.11
    tert-amyl alcohol 127.05
    acetylacetone 178.54
    n-hexadecane 10.51
    acetophenone 150.79
    methyl propionate 91.58
    isopentyl acetate 252.08
    trichloroethylene 336.82
    n-nonanol 74.54
    cyclohexanol 129.89
    benzyl alcohol 65.69
    2-ethylhexanol 84.07
    isooctanol 81.79
    dipropyl ether 186.49
    1,2-dichlorobenzene 127.09
    ethyl lactate 77.29
    propylene carbonate 209.45
    n-methylformamide 45.43
    2-pentanol 67.56
    n-pentane 17.21
    1-propoxy-2-propanol 182.45
    1-methoxy-2-propyl acetate 211.17
    2-(2-methoxypropoxy) propanol 155.58
    mesitylene 49.95
    ε-caprolactone 343.35
    p-cymene 57.36
    epichlorohydrin 349.23
    1,1,1-trichloroethane 245.31
    2-aminoethanol 14.94
    morpholine-4-carbaldehyde 277.12
    sulfolane 753.73
    2,2,4-trimethylpentane 20.82
    2-methyltetrahydrofuran 348.99
    n-hexyl acetate 270.86
    isooctane 15.12
    2-(2-butoxyethoxy)ethanol 209.84
    sec-butyl acetate 181.5
    tert-butyl acetate 254.74
    decalin 39.7
    glycerin 20.86
    diglyme 443.69
    acrylic acid 29.02
    isopropyl myristate 106.7
    n-butyric acid 138.97
    acetyl acetate 73.69
    di(2-ethylhexyl) phthalate 72.52
    ethyl propionate 162.95
    nitromethane 81.32
    1,2-diethoxyethane 265.26
    benzonitrile 80.49
    trioctyl phosphate 61.99
    1-bromopropane 154.07
    gamma-valerolactone 484.71
    n-decanol 48.98
    triethyl phosphate 120.08
    4-methyl-2-pentanol 62.59
    propionitrile 38.82
    vinylene carbonate 128.57
    1,1,2-trichlorotrifluoroethane 231.8
    DMS 112.61
    cumene 48.14
    2-octanol 70.61
    2-hexanone 185.61
    octyl acetate 118.98
    limonene 108.75
    1,2-dimethoxyethane 285.66
    ethyl orthosilicate 121.93
    tributyl phosphate 84.99
    diacetone alcohol 226.2
    N,N-dimethylaniline 99.91
    acrylonitrile 36.52
    aniline 50.97
    1,3-propanediol 37.57
    bromobenzene 106.13
    dibromomethane 192.54
    1,1,2,2-tetrachloroethane 402.79
    2-methyl-cyclohexyl acetate 221.37
    tetrabutyl urea 137.05
    diisobutyl methanol 78.23
    2-phenylethanol 74.55
    styrene 55.1
    dioctyl adipate 163.26
    dimethyl sulfate 89.84
    ethyl butyrate 229.97
    methyl lactate 50.98
    butyl lactate 176.72
    diethyl carbonate 111.76
    propanediol butyl ether 127.73
    triethyl orthoformate 195.77
    p-tert-butyltoluene 58.71
    methyl 4-tert-butylbenzoate 200.15
    morpholine 216.86
    tert-butylamine 93.87
    n-dodecanol 35.21
    dimethoxymethane 113.38
    ethylene carbonate 123.25
    cyrene 160.73
    2-ethoxyethyl acetate 242.87
    2-ethylhexyl acetate 215.98
    1,2,4-trichlorobenzene 155.89
    4-methylpyridine 148.19
    dibutyl ether 206.32
    2,6-dimethyl-4-heptanol 78.23
    DEF 206.47
    dimethyl isosorbide 375.58
    tetrachloroethylene 233.24
    eugenol 147.3
    triacetin 245.39
    span 80 156.73
    1,4-butanediol 16.2
    1,1-dichloroethane 170.54
    2-methyl-1-pentanol 76.72
    methyl formate 28.0
    2-methyl-1-butanol 74.53
    n-decane 20.43
    butyronitrile 66.1
    3,7-dimethyl-1-octanol 90.34
    1-chlorooctane 94.42
    1-chlorotetradecane 29.02
    n-nonane 20.26
    undecane 12.45
    tert-butylcyclohexane 34.12
    cyclooctane 24.63
    cyclopentanol 134.88
    tetrahydropyran 256.97
    tert-amyl methyl ether 156.58
    2,5,8-trioxanonane 267.2
    1-hexene 69.27
    2-isopropoxyethanol 111.41
    2,2,2-trifluoroethanol 18.36
    methyl butyrate 237.67

    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