Octadecanoic acid, 12-((1-oxooctadecyl)oxy)-, octadecyl ester

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  • Identifiers

    CAS number
    54684-78-5

    Molecular formula
    C54H106O4

    SMILES
    CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

    Safety labels

  • Odor profile

    Fragrance
    Waxy 71.55%
    Fatty 62.73%
    Oily 53.21%
    Odorless 34.35%
    Creamy 22.08%
    Sweet 21.74%
    Dairy 17.6%
    Balsamic 17.47%
    Fruity 17.14%
    Milky 16.85%

     

    Flavor
    Waxy 54.04%
    Fatty 42.34%
    Mild 41.7%
    Oily 36.4%
    Bland 36.39%
    Faint 32.04%
    Fat 28.49%
    Slightly waxy 25.04%
    Odorless 24.23%
    Soapy 22.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    24.4

    pKa est.
    9.28 (weak base)

    Molecular weight
    819.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    636°C

    Flash point

    • 300.65 ˚C est.

  • Synonyms

    • stearyl stearoyl stearate
    • 54684-78-5
    • 040Q7T9FO6
    • HETESTER SSS
    • Octadecanoic acid, 12-((1-oxooctadecyl)oxy)-, octadecyl ester
    • DTXSID30866439
    • Octadecanoic acid, 12-[(1-oxooctadecyl)oxy]-, octadecyl ester
    • 12-((1-OXOOCTADECYL)OXY)OCTADECANOIC ACID, OCTADECYL ESTER
    • RefChem:855565
    • DTXCID20814722
    • (+-)-STEARYL STEAROYL STEARATE
    • STEARYL STEAROYL STEARATE [INCI]
    • Octadecanoic acid, 12-(1-oxooctadecyl)oxy-, octadecyl ester
    • 691-871-1
    • octadecyl 12-octadecanoyloxyoctadecanoate
    • UNII-040Q7T9FO6
    • SCHEMBL4842833
    • QGWQWPPETFBXNT-UHFFFAOYSA-N
    • octadecyl 12-(stearoyloxy)octadecanoate
    • (+/-)-STEARYL STEAROYL STEARATE
    • NS00014134
    • OCTADECYL 12-(OCTADECANOYLOXY)OCTADECANOATE
    • Q27247596
    • 54684-78-5

  • Applications

    CAS 54684-78-5 (Octadecanoic acid, 12-((1-oxooctadecyl)oxy)-, octadecyl ester) is primarily a wax-like ester with lubricating and conditioning properties, commonly employed as a cosmetic and personal care ingredient such as a base oil or conditioning agent; it can also be used as a lubricating additive and processing aid in polymers and plastics; it may function as a slip agent and additive in coatings and inks to improve surface slip and stability; it can be included in household wax formulations and polishing products; and it may act as an intermediate ester or plasticizer in industrial formulations, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.26
    methanol 13.65
    isopropanol 15.21
    water 0.25
    ethyl acetate 233.0
    n-propanol 25.68
    acetone 120.82
    n-butanol 28.41
    acetonitrile 46.0
    DMF 190.91
    toluene 130.45
    isobutanol 26.4
    1,4-dioxane 192.42
    methyl acetate 153.63
    THF 503.32
    2-butanone 196.59
    n-pentanol 29.4
    sec-butanol 35.47
    n-hexane 26.31
    ethylene glycol 2.19
    NMP 970.23
    cyclohexane 98.38
    DMSO 196.77
    n-butyl acetate 211.88
    n-octanol 54.71
    chloroform 774.72
    n-propyl acetate 226.07
    acetic acid 82.34
    dichloromethane 821.96
    cyclohexanone 655.17
    propylene glycol 6.32
    isopropyl acetate 212.19
    DMAc 588.47
    2-ethoxyethanol 67.51
    isopentanol 34.09
    n-heptane 23.84
    ethyl formate 97.61
    1,2-dichloroethane 439.1
    n-hexanol 27.53
    2-methoxyethanol 59.96
    isobutyl acetate 144.77
    tetrachloromethane 203.29
    n-pentyl acetate 394.58
    transcutol 400.46
    n-heptanol 43.99
    ethylbenzene 88.77
    MIBK 157.22
    2-propoxyethanol 76.67
    tert-butanol 28.69
    MTBE 100.09
    2-butoxyethanol 126.73
    propionic acid 77.44
    o-xylene 121.19
    formic acid 18.9
    diethyl ether 86.95
    m-xylene 99.52
    p-xylene 131.58
    chlorobenzene 267.42
    dimethyl carbonate 105.75
    n-octane 14.82
    formamide 38.41
    cyclopentanone 672.9
    2-pentanone 188.74
    anisole 151.62
    cyclopentyl methyl ether 343.24
    gamma-butyrolactone 714.32
    1-methoxy-2-propanol 70.03
    pyridine 316.19
    3-pentanone 218.56
    furfural 479.75
    n-dodecane 7.56
    diethylene glycol 25.33
    diisopropyl ether 56.43
    tert-amyl alcohol 62.26
    acetylacetone 340.17
    n-hexadecane 9.35
    acetophenone 251.35
    methyl propionate 195.91
    isopentyl acetate 218.51
    trichloroethylene 933.37
    n-nonanol 61.27
    cyclohexanol 104.06
    benzyl alcohol 73.39
    2-ethylhexanol 45.35
    isooctanol 52.27
    dipropyl ether 117.92
    1,2-dichlorobenzene 368.9
    ethyl lactate 87.92
    propylene carbonate 433.69
    n-methylformamide 74.27
    2-pentanol 31.26
    n-pentane 15.89
    1-propoxy-2-propanol 95.83
    1-methoxy-2-propyl acetate 241.73
    2-(2-methoxypropoxy) propanol 141.42
    mesitylene 75.03
    ε-caprolactone 683.3
    p-cymene 70.4
    epichlorohydrin 627.23
    1,1,1-trichloroethane 614.97
    2-aminoethanol 8.52
    morpholine-4-carbaldehyde 415.71
    sulfolane 1173.22
    2,2,4-trimethylpentane 22.32
    2-methyltetrahydrofuran 441.78
    n-hexyl acetate 343.14
    isooctane 9.12
    2-(2-butoxyethoxy)ethanol 160.43
    sec-butyl acetate 201.41
    tert-butyl acetate 285.9
    decalin 45.23
    glycerin 13.42
    diglyme 436.15
    acrylic acid 63.62
    isopropyl myristate 103.29
    n-butyric acid 154.67
    acetyl acetate 213.97
    di(2-ethylhexyl) phthalate 96.36
    ethyl propionate 235.92
    nitromethane 229.78
    1,2-diethoxyethane 232.65
    benzonitrile 131.3
    trioctyl phosphate 66.46
    1-bromopropane 220.1
    gamma-valerolactone 809.84
    n-decanol 36.44
    triethyl phosphate 176.85
    4-methyl-2-pentanol 26.89
    propionitrile 58.51
    vinylene carbonate 351.49
    1,1,2-trichlorotrifluoroethane 397.96
    DMS 236.4
    cumene 62.3
    2-octanol 49.16
    2-hexanone 188.56
    octyl acetate 132.51
    limonene 122.47
    1,2-dimethoxyethane 202.67
    ethyl orthosilicate 164.63
    tributyl phosphate 97.64
    diacetone alcohol 172.12
    N,N-dimethylaniline 126.2
    acrylonitrile 67.45
    aniline 100.39
    1,3-propanediol 16.97
    bromobenzene 354.32
    dibromomethane 474.8
    1,1,2,2-tetrachloroethane 877.09
    2-methyl-cyclohexyl acetate 233.7
    tetrabutyl urea 146.67
    diisobutyl methanol 37.37
    2-phenylethanol 65.0
    styrene 103.36
    dioctyl adipate 191.61
    dimethyl sulfate 278.35
    ethyl butyrate 256.32
    methyl lactate 83.82
    butyl lactate 211.11
    diethyl carbonate 156.31
    propanediol butyl ether 85.12
    triethyl orthoformate 228.14
    p-tert-butyltoluene 63.68
    methyl 4-tert-butylbenzoate 309.24
    morpholine 227.25
    tert-butylamine 23.49
    n-dodecanol 23.98
    dimethoxymethane 130.52
    ethylene carbonate 308.55
    cyrene 189.16
    2-ethoxyethyl acetate 433.38
    2-ethylhexyl acetate 214.01
    1,2,4-trichlorobenzene 480.47
    4-methylpyridine 305.84
    dibutyl ether 156.04
    2,6-dimethyl-4-heptanol 37.37
    DEF 307.46
    dimethyl isosorbide 398.13
    tetrachloroethylene 526.99
    eugenol 185.13
    triacetin 446.64
    span 80 137.91
    1,4-butanediol 10.08
    1,1-dichloroethane 349.21
    2-methyl-1-pentanol 43.16
    methyl formate 69.24
    2-methyl-1-butanol 42.38
    n-decane 18.92
    butyronitrile 61.07
    3,7-dimethyl-1-octanol 60.13
    1-chlorooctane 90.2
    1-chlorotetradecane 25.71
    n-nonane 18.03
    undecane 11.05
    tert-butylcyclohexane 29.23
    cyclooctane 36.55
    cyclopentanol 102.61
    tetrahydropyran 306.87
    tert-amyl methyl ether 139.5
    2,5,8-trioxanonane 229.59
    1-hexene 55.77
    2-isopropoxyethanol 63.97
    2,2,2-trifluoroethanol 66.72
    methyl butyrate 299.22

    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