[5,6-bis(2,3-dihydroxypropoxy)-3,4,5,6-tetrakis(2,3-dihydroxypropyl)-8,9-dihydroxy-4-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl]-2-[(Z)-octadec-9-enoyl]oxynonyl] (Z)-octadec-9-enoate

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  • Identifiers

    CAS number
    102051-00-3

    Molecular formula
    C84H158O23

    SMILES
    CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C(CC(CO)O)C(CC(CO)O)(CC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCC)C(CC(CO)O)(C(CC(CO)O)(CC(CO)O)OCC(CO)O)OCC(CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 42.67%
    Waxy 42.44%
    Oily 39.17%
    Fatty 36.92%
    Alcoholic 23.44%
    Lactonic 21.31%
    Fresh 21.01%
    Milky 20.66%
    Sweet 20.46%
    Buttery 20.16%

     

    Flavor
    Odorless 38.57%
    Bland 36.95%
    Mild 35.58%
    Waxy 29.48%
    Fatty 23.33%
    Bitter 22.45%
    Sweet-like 22.43%
    Faint 22.09%
    Slightly waxy 20.89%
    Bay oil 20.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    14.7

    pKa est.
    -217.67 (strong acid)

    Molecular weight
    1536.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    7583°C

    Flash point

    • -1208.06 ˚C est.

  • Synonyms

    • 102051-00-3
    • [5,6-bis(2,3-dihydroxypropoxy)-3,4,5,6-tetrakis(2,3-dihydroxypropyl)-8,9-dihydroxy-4-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl]-2-[(Z)-octadec-9-enoyl]oxynonyl] (Z)-octadec-9-enoate
    • SCHEMBL29357247
    • ACVWOBDQDPKAQH-IUPFWZBJSA-N
    • 102051-00-3

  • Applications

    Chemical name: [5,6-bis(2,3-dihydroxypropoxy)-3,4,5,6-tetrakis(2,3-dihydroxypropyl)-8,9-dihydroxy-4-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl]-2-[(Z)-octadec-9-enoyl]oxynonyl] (Z)-octadec-9-enoate; CAS number: 102051-00-3. This molecule is a highly functional lipid-like polyol fatty ester that may serve as an emollient, humectant, and conditioning agent in cosmetics and personal care; it can act as a nonionic surfactant or emulsifier in household products and formulations; it may function as a plasticizer or lubricating additive in polymers, coatings, and inks; it is used as an industrial intermediate for the synthesis of specialty esters and surfactants; and it may be evaluated as an excipient or carrier in pharmaceutical formulations, subject to regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.66
    methanol 64.72
    isopropanol 18.24
    water 1.31
    ethyl acetate 25.19
    n-propanol 26.58
    acetone 49.09
    n-butanol 14.54
    acetonitrile 13.22
    DMF 232.0
    toluene 9.6
    isobutanol 13.64
    1,4-dioxane 50.76
    methyl acetate 34.89
    THF 100.91
    2-butanone 38.76
    n-pentanol 13.74
    sec-butanol 17.67
    n-hexane 1.06
    ethylene glycol 21.9
    NMP 313.14
    cyclohexane 1.88
    DMSO 215.62
    n-butyl acetate 12.95
    n-octanol 10.1
    chloroform 29.65
    n-propyl acetate 17.18
    acetic acid 130.4
    dichloromethane 28.16
    cyclohexanone 62.77
    propylene glycol 40.12
    isopropyl acetate 17.82
    DMAc 311.04
    2-ethoxyethanol 54.45
    isopentanol 9.27
    n-heptane 1.04
    ethyl formate 25.77
    1,2-dichloroethane 20.42
    n-hexanol 7.64
    2-methoxyethanol 85.61
    isobutyl acetate 8.91
    tetrachloromethane 7.2
    n-pentyl acetate 22.26
    transcutol 97.73
    n-heptanol 10.17
    ethylbenzene 5.21
    MIBK 13.7
    2-propoxyethanol 39.63
    tert-butanol 16.98
    MTBE 13.69
    2-butoxyethanol 37.87
    propionic acid 55.1
    o-xylene 8.96
    formic acid 89.38
    diethyl ether 13.93
    m-xylene 6.53
    p-xylene 5.73
    chlorobenzene 8.75
    dimethyl carbonate 46.57
    n-octane 0.76
    formamide 85.08
    cyclopentanone 96.47
    2-pentanone 26.99
    anisole 12.74
    cyclopentyl methyl ether 30.83
    gamma-butyrolactone 125.58
    1-methoxy-2-propanol 72.34
    pyridine 42.75
    3-pentanone 26.97
    furfural 86.91
    n-dodecane 0.51
    diethylene glycol 36.5
    diisopropyl ether 3.6
    tert-amyl alcohol 18.23
    acetylacetone 54.93
    n-hexadecane 0.56
    acetophenone 24.12
    methyl propionate 42.15
    isopentyl acetate 10.56
    trichloroethylene 46.2
    n-nonanol 10.35
    cyclohexanol 17.84
    benzyl alcohol 19.25
    2-ethylhexanol 4.53
    isooctanol 7.21
    dipropyl ether 9.05
    1,2-dichlorobenzene 9.35
    ethyl lactate 27.27
    propylene carbonate 55.18
    n-methylformamide 95.75
    2-pentanol 10.07
    n-pentane 1.23
    1-propoxy-2-propanol 30.63
    1-methoxy-2-propyl acetate 32.13
    2-(2-methoxypropoxy) propanol 35.69
    mesitylene 3.68
    ε-caprolactone 68.8
    p-cymene 3.44
    epichlorohydrin 72.65
    1,1,1-trichloroethane 16.36
    2-aminoethanol 38.12
    morpholine-4-carbaldehyde 193.12
    sulfolane 246.84
    2,2,4-trimethylpentane 0.83
    2-methyltetrahydrofuran 39.12
    n-hexyl acetate 21.99
    isooctane 0.33
    2-(2-butoxyethoxy)ethanol 43.05
    sec-butyl acetate 11.58
    tert-butyl acetate 19.08
    decalin 1.0
    glycerin 68.08
    diglyme 73.16
    acrylic acid 74.21
    isopropyl myristate 6.62
    n-butyric acid 43.04
    acetyl acetate 26.47
    di(2-ethylhexyl) phthalate 10.73
    ethyl propionate 17.17
    nitromethane 141.17
    1,2-diethoxyethane 20.65
    benzonitrile 12.37
    trioctyl phosphate 8.81
    1-bromopropane 8.91
    gamma-valerolactone 172.34
    n-decanol 6.44
    triethyl phosphate 11.03
    4-methyl-2-pentanol 5.16
    propionitrile 13.13
    vinylene carbonate 53.49
    1,1,2-trichlorotrifluoroethane 119.99
    DMS 27.21
    cumene 3.42
    2-octanol 7.17
    2-hexanone 18.71
    octyl acetate 11.76
    limonene 5.53
    1,2-dimethoxyethane 56.51
    ethyl orthosilicate 9.56
    tributyl phosphate 8.97
    diacetone alcohol 40.66
    N,N-dimethylaniline 14.48
    acrylonitrile 21.74
    aniline 18.0
    1,3-propanediol 36.13
    bromobenzene 7.14
    dibromomethane 15.64
    1,1,2,2-tetrachloroethane 40.62
    2-methyl-cyclohexyl acetate 12.9
    tetrabutyl urea 16.53
    diisobutyl methanol 2.95
    2-phenylethanol 12.9
    styrene 5.63
    dioctyl adipate 15.48
    dimethyl sulfate 110.57
    ethyl butyrate 12.9
    methyl lactate 65.44
    butyl lactate 33.28
    diethyl carbonate 9.29
    propanediol butyl ether 47.77
    triethyl orthoformate 13.24
    p-tert-butyltoluene 3.76
    methyl 4-tert-butylbenzoate 35.07
    morpholine 75.98
    tert-butylamine 7.04
    n-dodecanol 4.12
    dimethoxymethane 88.24
    ethylene carbonate 40.42
    cyrene 65.77
    2-ethoxyethyl acetate 39.8
    2-ethylhexyl acetate 8.35
    1,2,4-trichlorobenzene 15.89
    4-methylpyridine 30.58
    dibutyl ether 7.24
    2,6-dimethyl-4-heptanol 2.95
    DEF 58.6
    dimethyl isosorbide 53.5
    tetrachloroethylene 29.62
    eugenol 30.12
    triacetin 45.62
    span 80 38.57
    1,4-butanediol 19.87
    1,1-dichloroethane 16.08
    2-methyl-1-pentanol 9.53
    methyl formate 73.51
    2-methyl-1-butanol 11.97
    n-decane 1.02
    butyronitrile 9.77
    3,7-dimethyl-1-octanol 5.82
    1-chlorooctane 4.35
    1-chlorotetradecane 1.51
    n-nonane 0.91
    undecane 0.69
    tert-butylcyclohexane 0.79
    cyclooctane 0.86
    cyclopentanol 29.91
    tetrahydropyran 32.12
    tert-amyl methyl ether 14.65
    2,5,8-trioxanonane 49.56
    1-hexene 3.29
    2-isopropoxyethanol 30.44
    2,2,2-trifluoroethanol 68.44
    methyl butyrate 23.46

    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