[5,6-Bis(2,3-dihydroxypropoxy)-3,4,5,6-tetrakis(2,3-dihydroxypropyl)-8,9-dihydroxy-4-(3-hydroxy-2-octadecanoyloxypropyl)-2-octadecanoyloxynonyl] octadecanoate

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  • Identifiers

    CAS number
    12709-64-7

    Molecular formula
    C84H164O23

    SMILES
    CCCCCCCCCCCCCCCCCC(=O)OCC(C(CC(CO)O)C(CC(CO)O)(CC(CO)OC(=O)CCCCCCCCCCCCCCCCC)C(CC(CO)O)(C(CC(CO)O)(CC(CO)O)OCC(CO)O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 46.59%
    Waxy 45.62%
    Oily 36.06%
    Fatty 33.83%
    Alcoholic 25.41%
    Fresh 19.95%
    Milky 19.11%
    Lactonic 18.91%
    Sweet 18.24%
    Amber 18.07%

     

    Flavor
    Odorless 42.05%
    Bland 40.52%
    Mild 36.48%
    Waxy 29.79%
    Fatty 25.26%
    Bitter 24.63%
    Sweet-like 24.06%
    Faint 21.54%
    Slightly waxy 21.14%
    Bay oil 20.69%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    17.4

    pKa est.
    -216.17 (strong acid)

    Molecular weight
    1542.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    8103°C

    Flash point

    • -1201.82 ˚C est.

  • Synonyms

    • 12709-64-7
    • [5,6-bis(2,3-dihydroxypropoxy)-3,4,5,6-tetrakis(2,3-dihydroxypropyl)-8,9-dihydroxy-4-(3-hydroxy-2-octadecanoyloxypropyl)-2-octadecanoyloxynonyl] octadecanoate
    • SCHEMBL29393370
    • JJGGZDOVCQFFTL-UHFFFAOYSA-N
    • 12709-64-7

  • Applications

    Identified as [5,6-Bis(2,3-dihydroxypropoxy)-3,4,5,6-tetrakis(2,3-dihydroxypropyl)-8,9-dihydroxy-4-(3-hydroxy-2-octadecanoyloxypropyl)-2-octadecanoyloxynonyl] octadecanoate (CAS 12709-64-7), this polyol-containing lipid ester offers multiple real-world applications as a cosmetic emollient, humectant, and emulsifier in personal care formulations; it may function as a surfactant or emulsifier in coatings, inks, and cleaning formulations; it can act as a plasticizer or processing aid in polymer and plastics systems; it may be used as an excipient or formulation aid in pharmaceutical topical products; and in industrial manufacturing it can serve as an additive for compatibility and stabilization of oil–lipid blends. Usage depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24.27
    methanol 63.32
    isopropanol 14.81
    water 2.86
    ethyl acetate 21.9
    n-propanol 21.71
    acetone 44.09
    n-butanol 11.47
    acetonitrile 12.5
    DMF 212.2
    toluene 7.14
    isobutanol 10.69
    1,4-dioxane 41.7
    methyl acetate 31.05
    THF 79.52
    2-butanone 31.38
    n-pentanol 11.19
    sec-butanol 13.42
    n-hexane 0.73
    ethylene glycol 25.45
    NMP 311.69
    cyclohexane 1.28
    DMSO 224.01
    n-butyl acetate 12.34
    n-octanol 7.81
    chloroform 25.23
    n-propyl acetate 15.9
    acetic acid 142.02
    dichloromethane 25.0
    cyclohexanone 54.2
    propylene glycol 37.38
    isopropyl acetate 15.93
    DMAc 280.16
    2-ethoxyethanol 52.15
    isopentanol 7.21
    n-heptane 0.75
    ethyl formate 25.03
    1,2-dichloroethane 18.13
    n-hexanol 6.13
    2-methoxyethanol 81.82
    isobutyl acetate 7.8
    tetrachloromethane 6.44
    n-pentyl acetate 20.18
    transcutol 94.2
    n-heptanol 8.53
    ethylbenzene 3.95
    MIBK 11.23
    2-propoxyethanol 35.71
    tert-butanol 12.83
    MTBE 9.32
    2-butoxyethanol 36.35
    propionic acid 52.74
    o-xylene 6.93
    formic acid 118.16
    diethyl ether 9.98
    m-xylene 5.02
    p-xylene 4.74
    chlorobenzene 7.47
    dimethyl carbonate 42.31
    n-octane 0.55
    formamide 105.13
    cyclopentanone 86.72
    2-pentanone 21.8
    anisole 10.03
    cyclopentyl methyl ether 24.07
    gamma-butyrolactone 126.59
    1-methoxy-2-propanol 60.96
    pyridine 35.72
    3-pentanone 20.62
    furfural 97.24
    n-dodecane 0.35
    diethylene glycol 37.96
    diisopropyl ether 2.57
    tert-amyl alcohol 13.34
    acetylacetone 49.72
    n-hexadecane 0.38
    acetophenone 21.28
    methyl propionate 34.47
    isopentyl acetate 9.58
    trichloroethylene 42.48
    n-nonanol 7.95
    cyclohexanol 13.92
    benzyl alcohol 16.85
    2-ethylhexanol 3.65
    isooctanol 5.87
    dipropyl ether 7.25
    1,2-dichlorobenzene 8.33
    ethyl lactate 25.17
    propylene carbonate 58.2
    n-methylformamide 98.13
    2-pentanol 7.44
    n-pentane 0.77
    1-propoxy-2-propanol 26.4
    1-methoxy-2-propyl acetate 30.86
    2-(2-methoxypropoxy) propanol 32.62
    mesitylene 2.87
    ε-caprolactone 65.08
    p-cymene 2.83
    epichlorohydrin 64.5
    1,1,1-trichloroethane 14.54
    2-aminoethanol 39.02
    morpholine-4-carbaldehyde 187.05
    sulfolane 259.26
    2,2,4-trimethylpentane 0.54
    2-methyltetrahydrofuran 31.46
    n-hexyl acetate 18.79
    isooctane 0.22
    2-(2-butoxyethoxy)ethanol 40.51
    sec-butyl acetate 10.0
    tert-butyl acetate 16.62
    decalin 0.72
    glycerin 71.85
    diglyme 70.22
    acrylic acid 76.41
    isopropyl myristate 5.34
    n-butyric acid 40.14
    acetyl acetate 26.12
    di(2-ethylhexyl) phthalate 9.39
    ethyl propionate 15.13
    nitromethane 155.29
    1,2-diethoxyethane 18.0
    benzonitrile 11.43
    trioctyl phosphate 7.63
    1-bromopropane 6.91
    gamma-valerolactone 174.11
    n-decanol 4.85
    triethyl phosphate 10.96
    4-methyl-2-pentanol 3.82
    propionitrile 11.02
    vinylene carbonate 57.26
    1,1,2-trichlorotrifluoroethane 122.3
    DMS 26.54
    cumene 2.67
    2-octanol 5.65
    2-hexanone 15.49
    octyl acetate 9.74
    limonene 4.31
    1,2-dimethoxyethane 51.07
    ethyl orthosilicate 8.98
    tributyl phosphate 8.04
    diacetone alcohol 35.33
    N,N-dimethylaniline 11.13
    acrylonitrile 20.18
    aniline 14.56
    1,3-propanediol 35.42
    bromobenzene 6.05
    dibromomethane 13.32
    1,1,2,2-tetrachloroethane 36.24
    2-methyl-cyclohexyl acetate 11.54
    tetrabutyl urea 14.43
    diisobutyl methanol 2.27
    2-phenylethanol 11.12
    styrene 4.3
    dioctyl adipate 13.19
    dimethyl sulfate 113.21
    ethyl butyrate 12.37
    methyl lactate 60.75
    butyl lactate 31.79
    diethyl carbonate 9.18
    propanediol butyl ether 43.35
    triethyl orthoformate 12.51
    p-tert-butyltoluene 3.05
    methyl 4-tert-butylbenzoate 31.79
    morpholine 62.36
    tert-butylamine 4.99
    n-dodecanol 3.08
    dimethoxymethane 75.72
    ethylene carbonate 41.77
    cyrene 60.48
    2-ethoxyethyl acetate 38.58
    2-ethylhexyl acetate 7.59
    1,2,4-trichlorobenzene 14.58
    4-methylpyridine 25.97
    dibutyl ether 5.52
    2,6-dimethyl-4-heptanol 2.27
    DEF 51.37
    dimethyl isosorbide 51.23
    tetrachloroethylene 27.55
    eugenol 28.48
    triacetin 46.08
    span 80 33.62
    1,4-butanediol 19.67
    1,1-dichloroethane 13.79
    2-methyl-1-pentanol 7.6
    methyl formate 75.66
    2-methyl-1-butanol 9.17
    n-decane 0.72
    butyronitrile 7.88
    3,7-dimethyl-1-octanol 4.48
    1-chlorooctane 3.28
    1-chlorotetradecane 1.11
    n-nonane 0.65
    undecane 0.47
    tert-butylcyclohexane 0.56
    cyclooctane 0.57
    cyclopentanol 24.43
    tetrahydropyran 24.23
    tert-amyl methyl ether 10.29
    2,5,8-trioxanonane 46.58
    1-hexene 2.46
    2-isopropoxyethanol 27.23
    2,2,2-trifluoroethanol 84.11
    methyl butyrate 21.91

    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