Isooctadecanoic acid, monoester with 1,2-propanediol

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  • Identifiers

    CAS number
    68171-38-0

    Molecular formula
    C21H42O3

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

  • Odor profile

    Fragrance
    Waxy 69.03%
    Fatty 57.4%
    Oily 41.37%
    Odorless 39.03%
    Creamy 26.36%
    Milky 23.02%
    Buttery 21.68%
    Sweet 19.77%
    Dairy 19.67%
    Alcoholic 18.33%

     

    Flavor
    Waxy 55.64%
    Oily 48.1%
    Fatty 43.34%
    Mild 43.02%
    Soapy 33.71%
    Bland 31.44%
    Fat 29.53%
    Faint 27.73%
    Coconut 27.45%
    Creamy 27.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.0

    pKa est.
    8.11 (weak base)

    Molecular weight
    342.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    408°C

    Flash point

    • 180.73 ˚C est.

  • Synonyms

    • 2-hydroxypropyl 16-methylheptadecanoate
    • Propylene glycol monoisostearate
    • 68171-38-0
    • Propylene glycol isostearate
    • EINECS 269-027-5
    • Isooctadecanoic acid, monoester with 1,2-propanediol
    • DTXSID601015056
    • SCHEMBL63702
    • 63799-53-1
    • DTXCID50815702
    • BJRXGOFKVBOFCO-UHFFFAOYSA-N
    • propylene glycol isostearate, AldrichCPR
    • NS00014019

  • Applications

    Isooctadecanoic acid, monoester with 1,2-propanediol (CAS 68171-38-0) finds use across cosmetics/personal care as an emollient and humectant and as a solvent or carrier for active ingredients; in polymers and plastics as a plasticizer and lubricating additive to improve flexibility and processing; in coatings and inks as a plasticizer/flow modifier to enhance film formation and leveling; in cleaning formulations as a solvent or co-solvent and as a surfactant component to aid solubilization of actives; and in industrial manufacturing as a processing aid and slip agent for metal or polymer processing. Its exact use is formulation-dependent and subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 35.49
    methanol 46.21
    isopropanol 46.49
    water 0.03
    ethyl acetate 208.53
    n-propanol 46.51
    acetone 115.19
    n-butanol 62.96
    acetonitrile 40.82
    DMF 166.04
    toluene 57.76
    isobutanol 54.93
    1,4-dioxane 214.23
    methyl acetate 116.27
    THF 595.5
    2-butanone 172.98
    n-pentanol 58.52
    sec-butanol 68.45
    n-hexane 15.46
    ethylene glycol 2.69
    NMP 398.37
    cyclohexane 77.86
    DMSO 269.11
    n-butyl acetate 267.21
    n-octanol 84.52
    chloroform 457.58
    n-propyl acetate 304.01
    acetic acid 68.03
    dichloromethane 443.66
    cyclohexanone 564.23
    propylene glycol 11.26
    isopropyl acetate 237.13
    DMAc 386.84
    2-ethoxyethanol 147.98
    isopentanol 103.47
    n-heptane 17.43
    ethyl formate 89.71
    1,2-dichloroethane 318.51
    n-hexanol 58.04
    2-methoxyethanol 127.08
    isobutyl acetate 214.73
    tetrachloromethane 108.59
    n-pentyl acetate 416.5
    transcutol 885.33
    n-heptanol 75.68
    ethylbenzene 60.1
    MIBK 248.93
    2-propoxyethanol 151.66
    tert-butanol 120.75
    MTBE 206.9
    2-butoxyethanol 220.03
    propionic acid 63.47
    o-xylene 69.81
    formic acid 13.48
    diethyl ether 111.03
    m-xylene 57.95
    p-xylene 92.04
    chlorobenzene 117.33
    dimethyl carbonate 39.06
    n-octane 10.28
    formamide 26.77
    cyclopentanone 487.36
    2-pentanone 212.6
    anisole 139.69
    cyclopentyl methyl ether 300.04
    gamma-butyrolactone 412.25
    1-methoxy-2-propanol 155.06
    pyridine 174.56
    3-pentanone 152.78
    furfural 290.82
    n-dodecane 6.28
    diethylene glycol 53.43
    diisopropyl ether 68.33
    tert-amyl alcohol 143.6
    acetylacetone 281.22
    n-hexadecane 7.78
    acetophenone 197.37
    methyl propionate 125.23
    isopentyl acetate 303.27
    trichloroethylene 521.58
    n-nonanol 84.31
    cyclohexanol 159.32
    benzyl alcohol 85.98
    2-ethylhexanol 80.55
    isooctanol 91.27
    dipropyl ether 152.63
    1,2-dichlorobenzene 162.09
    ethyl lactate 100.05
    propylene carbonate 263.32
    n-methylformamide 54.15
    2-pentanol 62.2
    n-pentane 9.15
    1-propoxy-2-propanol 185.65
    1-methoxy-2-propyl acetate 256.33
    2-(2-methoxypropoxy) propanol 191.76
    mesitylene 51.91
    ε-caprolactone 496.31
    p-cymene 58.47
    epichlorohydrin 473.7
    1,1,1-trichloroethane 382.85
    2-aminoethanol 13.58
    morpholine-4-carbaldehyde 337.61
    sulfolane 699.3
    2,2,4-trimethylpentane 17.43
    2-methyltetrahydrofuran 418.34
    n-hexyl acetate 362.55
    isooctane 10.08
    2-(2-butoxyethoxy)ethanol 272.67
    sec-butyl acetate 257.7
    tert-butyl acetate 355.75
    decalin 33.22
    glycerin 21.79
    diglyme 635.13
    acrylic acid 39.06
    isopropyl myristate 105.85
    n-butyric acid 202.47
    acetyl acetate 141.73
    di(2-ethylhexyl) phthalate 84.08
    ethyl propionate 223.74
    nitromethane 169.34
    1,2-diethoxyethane 329.25
    benzonitrile 110.24
    trioctyl phosphate 64.97
    1-bromopropane 176.73
    gamma-valerolactone 661.05
    n-decanol 50.79
    triethyl phosphate 129.53
    4-methyl-2-pentanol 63.75
    propionitrile 56.49
    vinylene carbonate 179.17
    1,1,2-trichlorotrifluoroethane 307.84
    DMS 142.14
    cumene 51.21
    2-octanol 76.96
    2-hexanone 249.93
    octyl acetate 131.36
    limonene 111.45
    1,2-dimethoxyethane 407.97
    ethyl orthosilicate 136.82
    tributyl phosphate 89.55
    diacetone alcohol 308.17
    N,N-dimethylaniline 105.06
    acrylonitrile 52.51
    aniline 62.97
    1,3-propanediol 40.01
    bromobenzene 139.19
    dibromomethane 283.12
    1,1,2,2-tetrachloroethane 558.69
    2-methyl-cyclohexyl acetate 234.55
    tetrabutyl urea 138.49
    diisobutyl methanol 67.84
    2-phenylethanol 84.02
    styrene 63.47
    dioctyl adipate 182.18
    dimethyl sulfate 106.65
    ethyl butyrate 266.52
    methyl lactate 60.27
    butyl lactate 233.94
    diethyl carbonate 129.62
    propanediol butyl ether 169.32
    triethyl orthoformate 214.42
    p-tert-butyltoluene 55.66
    methyl 4-tert-butylbenzoate 241.25
    morpholine 304.46
    tert-butylamine 76.16
    n-dodecanol 34.29
    dimethoxymethane 128.15
    ethylene carbonate 178.95
    cyrene 188.6
    2-ethoxyethyl acetate 399.38
    2-ethylhexyl acetate 250.0
    1,2,4-trichlorobenzene 200.21
    4-methylpyridine 194.56
    dibutyl ether 212.56
    2,6-dimethyl-4-heptanol 67.84
    DEF 271.94
    dimethyl isosorbide 410.74
    tetrachloroethylene 335.96
    eugenol 184.11
    triacetin 345.95
    span 80 179.8
    1,4-butanediol 18.79
    1,1-dichloroethane 262.15
    2-methyl-1-pentanol 89.75
    methyl formate 42.22
    2-methyl-1-butanol 85.11
    n-decane 16.26
    butyronitrile 88.36
    3,7-dimethyl-1-octanol 99.73
    1-chlorooctane 92.06
    1-chlorotetradecane 24.27
    n-nonane 16.02
    undecane 9.28
    tert-butylcyclohexane 25.19
    cyclooctane 17.45
    cyclopentanol 135.68
    tetrahydropyran 358.74
    tert-amyl methyl ether 188.08
    2,5,8-trioxanonane 340.47
    1-hexene 49.18
    2-isopropoxyethanol 142.72
    2,2,2-trifluoroethanol 36.66
    methyl butyrate 349.75

    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