Isooctadecanoic acid, 1,1'-(1-methyl-1,2-ethanediyl) ester

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  • Identifiers

    CAS number
    68958-54-3

    Molecular formula
    C39H76O4

    SMILES
    CC(C)CCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Waxy 74.67%
    Fatty 57.94%
    Oily 43.72%
    Odorless 37.23%
    Creamy 22.97%
    Milky 18.46%
    Sweet 17.86%
    Woody 17.64%
    Alcoholic 17.01%
    Balsamic 16.75%

     

    Flavor
    Waxy 46.57%
    Oily 42.55%
    Mild 41.73%
    Fatty 39.7%
    Bland 38.41%
    Faint 32.88%
    Fat 27.25%
    Slightly waxy 24.89%
    Odorless 24.76%
    Soapy 23.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    16.7

    pKa est.
    10.04 (weak base)

    Molecular weight
    609.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    549°C

    Flash point

    • 253.59 ˚C est.

  • Synonyms

    • 68958-54-3
    • EINECS 273-373-2
    • Isooctadecanoic acid, 1-methyl-1,2-ethanediyl ester
    • Isooctadecanoic acid, 1,1'-(1-methyl-1,2-ethanediyl) ester
    • RefChem:149635
    • Propylene glycol diisostearate
    • 1-Methyl-1,2-ethanediyl diisooctadecanoate
    • propane-1,2-diyl bis(16-methylheptadecanoate)
    • 2-(16-methylheptadecanoyloxy)propyl 16-methylheptadecanoate
    • SCHEMBL480236
    • DTXSID40988696
    • OATHWIHWTWDNLJ-UHFFFAOYSA-N
    • NS00014014
    • 68958-54-3

  • Applications

    Isooctadecanoic acid, 1,1'-(1-methyl-1,2-ethanediyl) ester (CAS 68958-54-3) is a long-chain fatty-acid diester used primarily as a plasticizer and processing aid for polymers and coatings, improving flexibility and flow in formulations; it also serves as a lubricant additive in industrial manufacturing and metalworking fluids; in cosmetics and personal care it can function as an emollient and conditioning ester; and it can act as an intermediate for the synthesis of higher-value fatty-acid esters used in specialty coatings and personal-care ingredients.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.84
    methanol 6.09
    isopropanol 6.24
    water 0.07
    ethyl acetate 90.44
    n-propanol 10.34
    acetone 50.84
    n-butanol 11.28
    acetonitrile 16.96
    DMF 76.6
    toluene 43.93
    isobutanol 10.81
    1,4-dioxane 80.95
    methyl acetate 60.04
    THF 231.4
    2-butanone 81.0
    n-pentanol 14.85
    sec-butanol 15.23
    n-hexane 10.8
    ethylene glycol 0.79
    NMP 374.3
    cyclohexane 33.83
    DMSO 85.01
    n-butyl acetate 89.09
    n-octanol 28.1
    chloroform 344.41
    n-propyl acetate 101.53
    acetic acid 35.74
    dichloromethane 340.75
    cyclohexanone 261.35
    propylene glycol 2.67
    isopropyl acetate 91.2
    DMAc 273.6
    2-ethoxyethanol 36.38
    isopentanol 15.79
    n-heptane 9.18
    ethyl formate 38.36
    1,2-dichloroethane 174.79
    n-hexanol 12.93
    2-methoxyethanol 27.29
    isobutyl acetate 70.61
    tetrachloromethane 81.17
    n-pentyl acetate 188.53
    transcutol 259.78
    n-heptanol 22.19
    ethylbenzene 36.27
    MIBK 72.83
    2-propoxyethanol 40.07
    tert-butanol 14.04
    MTBE 50.04
    2-butoxyethanol 70.64
    propionic acid 29.02
    o-xylene 46.86
    formic acid 7.38
    diethyl ether 36.48
    m-xylene 35.46
    p-xylene 54.29
    chlorobenzene 93.71
    dimethyl carbonate 34.87
    n-octane 5.76
    formamide 14.23
    cyclopentanone 262.36
    2-pentanone 78.92
    anisole 67.03
    cyclopentyl methyl ether 140.76
    gamma-butyrolactone 262.0
    1-methoxy-2-propanol 33.21
    pyridine 106.13
    3-pentanone 89.21
    furfural 182.64
    n-dodecane 3.02
    diethylene glycol 12.49
    diisopropyl ether 25.81
    tert-amyl alcohol 30.09
    acetylacetone 137.08
    n-hexadecane 3.68
    acetophenone 111.22
    methyl propionate 73.48
    isopentyl acetate 100.12
    trichloroethylene 389.09
    n-nonanol 31.79
    cyclohexanol 41.04
    benzyl alcohol 32.55
    2-ethylhexanol 21.47
    isooctanol 27.58
    dipropyl ether 54.44
    1,2-dichlorobenzene 138.35
    ethyl lactate 41.82
    propylene carbonate 171.29
    n-methylformamide 26.15
    2-pentanol 12.99
    n-pentane 5.55
    1-propoxy-2-propanol 50.36
    1-methoxy-2-propyl acetate 114.51
    2-(2-methoxypropoxy) propanol 86.78
    mesitylene 28.38
    ε-caprolactone 276.99
    p-cymene 31.09
    epichlorohydrin 259.37
    1,1,1-trichloroethane 264.06
    2-aminoethanol 3.33
    morpholine-4-carbaldehyde 178.99
    sulfolane 485.85
    2,2,4-trimethylpentane 9.72
    2-methyltetrahydrofuran 188.35
    n-hexyl acetate 169.23
    isooctane 3.96
    2-(2-butoxyethoxy)ethanol 97.89
    sec-butyl acetate 94.96
    tert-butyl acetate 138.57
    decalin 17.8
    glycerin 5.73
    diglyme 262.13
    acrylic acid 22.84
    isopropyl myristate 48.52
    n-butyric acid 64.92
    acetyl acetate 81.59
    di(2-ethylhexyl) phthalate 45.95
    ethyl propionate 103.5
    nitromethane 96.76
    1,2-diethoxyethane 122.71
    benzonitrile 49.0
    trioctyl phosphate 31.06
    1-bromopropane 89.38
    gamma-valerolactone 340.67
    n-decanol 18.54
    triethyl phosphate 79.87
    4-methyl-2-pentanol 13.07
    propionitrile 20.83
    vinylene carbonate 130.56
    1,1,2-trichlorotrifluoroethane 177.2
    DMS 90.9
    cumene 28.14
    2-octanol 24.66
    2-hexanone 93.28
    octyl acetate 61.42
    limonene 52.48
    1,2-dimethoxyethane 113.49
    ethyl orthosilicate 77.82
    tributyl phosphate 45.05
    diacetone alcohol 92.26
    N,N-dimethylaniline 57.3
    acrylonitrile 22.84
    aniline 33.72
    1,3-propanediol 7.28
    bromobenzene 123.77
    dibromomethane 188.92
    1,1,2,2-tetrachloroethane 377.69
    2-methyl-cyclohexyl acetate 114.2
    tetrabutyl urea 70.82
    diisobutyl methanol 18.95
    2-phenylethanol 30.35
    styrene 38.59
    dioctyl adipate 92.25
    dimethyl sulfate 106.69
    ethyl butyrate 112.69
    methyl lactate 32.05
    butyl lactate 107.89
    diethyl carbonate 67.04
    propanediol butyl ether 51.3
    triethyl orthoformate 108.48
    p-tert-butyltoluene 28.95
    methyl 4-tert-butylbenzoate 155.0
    morpholine 97.78
    tert-butylamine 11.27
    n-dodecanol 11.72
    dimethoxymethane 53.42
    ethylene carbonate 111.44
    cyrene 104.88
    2-ethoxyethyl acetate 203.5
    2-ethylhexyl acetate 96.81
    1,2,4-trichlorobenzene 187.22
    4-methylpyridine 109.21
    dibutyl ether 79.12
    2,6-dimethyl-4-heptanol 18.95
    DEF 125.65
    dimethyl isosorbide 231.46
    tetrachloroethylene 220.07
    eugenol 98.4
    triacetin 218.81
    span 80 77.64
    1,4-butanediol 4.64
    1,1-dichloroethane 145.48
    2-methyl-1-pentanol 23.01
    methyl formate 25.59
    2-methyl-1-butanol 18.54
    n-decane 7.93
    butyronitrile 25.23
    3,7-dimethyl-1-octanol 32.95
    1-chlorooctane 41.95
    1-chlorotetradecane 11.09
    n-nonane 7.48
    undecane 4.52
    tert-butylcyclohexane 12.73
    cyclooctane 11.75
    cyclopentanol 38.21
    tetrahydropyran 123.26
    tert-amyl methyl ether 68.9
    2,5,8-trioxanonane 135.16
    1-hexene 24.24
    2-isopropoxyethanol 36.64
    2,2,2-trifluoroethanol 26.94
    methyl butyrate 137.63

    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