[3-[3-[3-(2,3-Dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] octadecanoate

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  • Identifiers

    CAS number
    68004-11-5

    Molecular formula
    C30H60O10

    SMILES
    CCCCCCCCCCCCCCCCCC(=O)OCC(COCC(COCC(COCC(CO)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 44.03%
    Waxy 43.45%
    Oily 36.66%
    Fatty 35.07%
    Alcoholic 28.96%
    Sweet 22.78%
    Buttery 21.15%
    Fresh 19.54%
    Fishy 19.02%
    Clean 18.49%

     

    Flavor
    Odorless 43.6%
    Waxy 35.67%
    Mild 33.87%
    Bland 33.38%
    Fatty 32.78%
    Sweet 29.04%
    Sweet-like 25.71%
    Oily 23.2%
    Slightly waxy 21.64%
    Bay oil 21.61%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    7.79 (neutral)

    Molecular weight
    580.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1357°C

    Flash point

    • 274.25 ˚C est.

  • Synonyms

    • 68004-11-5
    • [3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] octadecanoate
    • SCHEMBL29758976
    • 68004-11-5

  • Applications

    The compound [3-[3-[3-(2,3-Dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] octadecanoate (CAS 68004-11-5) is used primarily as a nonionic surfactant and emulsifier in cosmetics and personal care to improve oil–water mixing and formulation stability, while also acting as an emollient and humectant for skin and hair. It is also employed as an emulsifying/stabilizing additive and dispersant in formulations, and can serve as a lubricant or plasticizer in polymers, coatings and inks. Additionally, it can function as a synthetic intermediate for polyol glycerol esters and related derivatives, or find use in household cleaning products as a surfactant. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.3
    methanol 4.28
    isopropanol 0.62
    water 0.79
    ethyl acetate 1.86
    n-propanol 1.46
    acetone 3.14
    n-butanol 1.09
    acetonitrile 0.97
    DMF 19.77
    toluene 1.14
    isobutanol 0.94
    1,4-dioxane 4.69
    methyl acetate 2.29
    THF 11.05
    2-butanone 3.3
    n-pentanol 1.23
    sec-butanol 1.08
    n-hexane 0.14
    ethylene glycol 1.24
    NMP 60.82
    cyclohexane 0.41
    DMSO 39.41
    n-butyl acetate 1.44
    n-octanol 1.99
    chloroform 5.94
    n-propyl acetate 2.1
    acetic acid 11.03
    dichloromethane 6.63
    cyclohexanone 11.04
    propylene glycol 1.94
    isopropyl acetate 1.62
    DMAc 38.96
    2-ethoxyethanol 6.28
    isopentanol 0.98
    n-heptane 0.22
    ethyl formate 2.71
    1,2-dichloroethane 3.93
    n-hexanol 0.82
    2-methoxyethanol 8.08
    isobutyl acetate 1.39
    tetrachloromethane 1.42
    n-pentyl acetate 4.07
    transcutol 26.27
    n-heptanol 1.76
    ethylbenzene 0.88
    MIBK 1.93
    2-propoxyethanol 4.26
    tert-butanol 0.97
    MTBE 1.07
    2-butoxyethanol 6.92
    propionic acid 4.72
    o-xylene 1.57
    formic acid 11.16
    diethyl ether 0.76
    m-xylene 1.04
    p-xylene 1.01
    chlorobenzene 1.33
    dimethyl carbonate 3.72
    n-octane 0.17
    formamide 12.92
    cyclopentanone 13.64
    2-pentanone 2.56
    anisole 1.88
    cyclopentyl methyl ether 5.56
    gamma-butyrolactone 17.63
    1-methoxy-2-propanol 6.04
    pyridine 4.48
    3-pentanone 2.9
    furfural 17.52
    n-dodecane 0.12
    diethylene glycol 3.98
    diisopropyl ether 0.38
    tert-amyl alcohol 1.65
    acetylacetone 6.4
    n-hexadecane 0.13
    acetophenone 4.77
    methyl propionate 3.48
    isopentyl acetate 1.64
    trichloroethylene 9.03
    n-nonanol 2.07
    cyclohexanol 2.71
    benzyl alcohol 2.73
    2-ethylhexanol 0.91
    isooctanol 1.6
    dipropyl ether 1.25
    1,2-dichlorobenzene 2.3
    ethyl lactate 4.23
    propylene carbonate 9.18
    n-methylformamide 8.3
    2-pentanol 0.73
    n-pentane 0.11
    1-propoxy-2-propanol 3.93
    1-methoxy-2-propyl acetate 4.0
    2-(2-methoxypropoxy) propanol 8.1
    mesitylene 0.75
    ε-caprolactone 12.61
    p-cymene 0.78
    epichlorohydrin 11.29
    1,1,1-trichloroethane 2.95
    2-aminoethanol 2.38
    morpholine-4-carbaldehyde 29.07
    sulfolane 61.49
    2,2,4-trimethylpentane 0.16
    2-methyltetrahydrofuran 4.98
    n-hexyl acetate 4.33
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 10.31
    sec-butyl acetate 1.61
    tert-butyl acetate 3.03
    decalin 0.33
    glycerin 6.02
    diglyme 21.4
    acrylic acid 6.23
    isopropyl myristate 1.32
    n-butyric acid 5.21
    acetyl acetate 2.72
    di(2-ethylhexyl) phthalate 2.38
    ethyl propionate 2.18
    nitromethane 16.45
    1,2-diethoxyethane 3.81
    benzonitrile 2.02
    trioctyl phosphate 1.81
    1-bromopropane 1.23
    gamma-valerolactone 29.03
    n-decanol 1.25
    triethyl phosphate 3.09
    4-methyl-2-pentanol 0.57
    propionitrile 0.9
    vinylene carbonate 8.41
    1,1,2-trichlorotrifluoroethane 24.94
    DMS 3.84
    cumene 0.78
    2-octanol 1.29
    2-hexanone 2.47
    octyl acetate 2.13
    limonene 1.32
    1,2-dimethoxyethane 8.18
    ethyl orthosilicate 2.83
    tributyl phosphate 2.14
    diacetone alcohol 6.39
    N,N-dimethylaniline 2.75
    acrylonitrile 1.74
    aniline 2.0
    1,3-propanediol 2.59
    bromobenzene 1.32
    dibromomethane 3.04
    1,1,2,2-tetrachloroethane 10.22
    2-methyl-cyclohexyl acetate 3.25
    tetrabutyl urea 3.78
    diisobutyl methanol 0.61
    2-phenylethanol 1.75
    styrene 0.81
    dioctyl adipate 3.67
    dimethyl sulfate 15.88
    ethyl butyrate 2.09
    methyl lactate 6.73
    butyl lactate 6.5
    diethyl carbonate 1.53
    propanediol butyl ether 8.0
    triethyl orthoformate 3.16
    p-tert-butyltoluene 0.8
    methyl 4-tert-butylbenzoate 8.69
    morpholine 7.77
    tert-butylamine 0.48
    n-dodecanol 0.79
    dimethoxymethane 6.76
    ethylene carbonate 6.22
    cyrene 16.66
    2-ethoxyethyl acetate 6.73
    2-ethylhexyl acetate 1.5
    1,2,4-trichlorobenzene 3.5
    4-methylpyridine 3.36
    dibutyl ether 1.72
    2,6-dimethyl-4-heptanol 0.61
    DEF 7.66
    dimethyl isosorbide 15.45
    tetrachloroethylene 7.16
    eugenol 7.61
    triacetin 11.83
    span 80 7.22
    1,4-butanediol 1.57
    1,1-dichloroethane 1.91
    2-methyl-1-pentanol 1.31
    methyl formate 6.65
    2-methyl-1-butanol 1.3
    n-decane 0.26
    butyronitrile 0.83
    3,7-dimethyl-1-octanol 1.42
    1-chlorooctane 1.22
    1-chlorotetradecane 0.36
    n-nonane 0.23
    undecane 0.17
    tert-butylcyclohexane 0.22
    cyclooctane 0.24
    cyclopentanol 3.43
    tetrahydropyran 3.5
    tert-amyl methyl ether 1.86
    2,5,8-trioxanonane 13.89
    1-hexene 0.38
    2-isopropoxyethanol 3.95
    2,2,2-trifluoroethanol 8.84
    methyl butyrate 3.5

    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