1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-butyl 2,3-dioctadecyl ester

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  • Identifiers

    CAS number
    67939-32-6

    Molecular formula
    C46H88O7

    SMILES
    CCCCCCCCCCCCCCCCCCOC(=O)CC(C(CCCC)C(=O)OCCCCCCCCCCCCCCCCCC)(C(=O)O)O

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  • Odor profile

    Fragrance
    Waxy 63.97%
    Fatty 51.86%
    Oily 45.35%
    Odorless 38.4%
    Balsamic 22.41%
    Creamy 21.77%
    Sweet 21.6%
    Milky 21.52%
    Woody 20.89%
    Buttery 18.52%

     

    Flavor
    Mild 42.31%
    Waxy 41.96%
    Bland 41.57%
    Fatty 36.91%
    Oily 33.28%
    Odorless 32.88%
    Faint 31.52%
    Slightly waxy 23.9%
    Bay oil 22.29%
    Beer 22.04%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    18.3

    pKa est.
    -2.61 (strong acid)

    Molecular weight
    753.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    836°C

    Flash point

    • 214.99 ˚C est.

  • Synonyms

    • EINECS 267-833-1
    • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-butyl 2,3-dioctadecyl ester
    • 67939-32-6
    • RefChem:410684
    • DTXCID901026361
    • DTXSID10887046
    • 67939-32-6

  • Applications

    1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-butyl 2,3-dioctadecyl ester (CAS 67939-32-6) is a lipophilic triester of citric acid that is commonly used as an emollient and solvent in cosmetic and personal care formulations; it also functions as a plasticizer for polymers (notably oil-rich resins like PVC and related materials) to improve flexibility; in coatings, inks and industrial formulations it can serve as a processing aid and slip additive to streamline manufacturing and finish; and it may be used as a lipophilic solvent or co-solvent for lipophilic actives or fragrances and as an intermediate in the synthesis of other ester-based specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 57.47
    methanol 75.35
    isopropanol 65.54
    water 1.72
    ethyl acetate 416.21
    n-propanol 95.86
    acetone 309.47
    n-butanol 80.52
    acetonitrile 101.58
    DMF 897.52
    toluene 200.01
    isobutanol 81.79
    1,4-dioxane 323.67
    methyl acetate 365.64
    THF 893.66
    2-butanone 398.15
    n-pentanol 73.72
    sec-butanol 109.69
    n-hexane 26.92
    ethylene glycol 17.59
    NMP 2714.64
    cyclohexane 76.07
    DMSO 755.24
    n-butyl acetate 235.24
    n-octanol 72.1
    chloroform 775.71
    n-propyl acetate 271.62
    acetic acid 340.15
    dichloromethane 821.36
    cyclohexanone 917.9
    propylene glycol 44.75
    isopropyl acetate 330.44
    DMAc 1885.23
    2-ethoxyethanol 177.52
    isopentanol 78.01
    n-heptane 19.43
    ethyl formate 197.67
    1,2-dichloroethane 548.47
    n-hexanol 55.62
    2-methoxyethanol 227.86
    isobutyl acetate 153.4
    tetrachloromethane 215.13
    n-pentyl acetate 388.24
    transcutol 605.04
    n-heptanol 71.68
    ethylbenzene 107.11
    MIBK 221.5
    2-propoxyethanol 169.34
    tert-butanol 98.05
    MTBE 187.04
    2-butoxyethanol 218.97
    propionic acid 295.45
    o-xylene 201.12
    formic acid 113.28
    diethyl ether 148.05
    m-xylene 139.32
    p-xylene 143.96
    chlorobenzene 302.23
    dimethyl carbonate 359.79
    n-octane 13.5
    formamide 219.46
    cyclopentanone 1199.65
    2-pentanone 345.67
    anisole 208.44
    cyclopentyl methyl ether 566.29
    gamma-butyrolactone 1490.86
    1-methoxy-2-propanol 265.74
    pyridine 497.4
    3-pentanone 414.66
    furfural 852.1
    n-dodecane 7.01
    diethylene glycol 80.04
    diisopropyl ether 73.62
    tert-amyl alcohol 162.12
    acetylacetone 599.09
    n-hexadecane 8.3
    acetophenone 346.46
    methyl propionate 500.29
    isopentyl acetate 217.33
    trichloroethylene 1204.65
    n-nonanol 76.24
    cyclohexanol 210.23
    benzyl alcohol 137.27
    2-ethylhexanol 57.96
    isooctanol 70.44
    dipropyl ether 117.41
    1,2-dichlorobenzene 386.06
    ethyl lactate 180.17
    propylene carbonate 827.31
    n-methylformamide 354.5
    2-pentanol 84.32
    n-pentane 21.96
    1-propoxy-2-propanol 175.51
    1-methoxy-2-propyl acetate 337.29
    2-(2-methoxypropoxy) propanol 213.87
    mesitylene 95.68
    ε-caprolactone 973.86
    p-cymene 69.35
    epichlorohydrin 980.82
    1,1,1-trichloroethane 670.87
    2-aminoethanol 52.49
    morpholine-4-carbaldehyde 1065.71
    sulfolane 2570.0
    2,2,4-trimethylpentane 26.97
    2-methyltetrahydrofuran 655.96
    n-hexyl acetate 342.92
    isooctane 10.48
    2-(2-butoxyethoxy)ethanol 251.37
    sec-butyl acetate 238.33
    tert-butyl acetate 391.53
    decalin 43.75
    glycerin 83.87
    diglyme 561.38
    acrylic acid 278.71
    isopropyl myristate 101.47
    n-butyric acid 389.61
    acetyl acetate 399.12
    di(2-ethylhexyl) phthalate 114.54
    ethyl propionate 331.93
    nitromethane 747.74
    1,2-diethoxyethane 238.34
    benzonitrile 161.24
    trioctyl phosphate 84.36
    1-bromopropane 240.98
    gamma-valerolactone 1358.97
    n-decanol 45.35
    triethyl phosphate 185.08
    4-methyl-2-pentanol 54.52
    propionitrile 115.16
    vinylene carbonate 666.69
    1,1,2-trichlorotrifluoroethane 853.91
    DMS 397.35
    cumene 74.15
    2-octanol 66.42
    2-hexanone 224.62
    octyl acetate 150.69
    limonene 128.52
    1,2-dimethoxyethane 302.57
    ethyl orthosilicate 162.06
    tributyl phosphate 111.19
    diacetone alcohol 354.11
    N,N-dimethylaniline 202.03
    acrylonitrile 168.08
    aniline 209.3
    1,3-propanediol 77.79
    bromobenzene 346.74
    dibromomethane 458.99
    1,1,2,2-tetrachloroethane 1081.42
    2-methyl-cyclohexyl acetate 228.69
    tetrabutyl urea 179.94
    diisobutyl methanol 41.3
    2-phenylethanol 99.2
    styrene 125.67
    dioctyl adipate 195.2
    dimethyl sulfate 949.27
    ethyl butyrate 235.09
    methyl lactate 312.41
    butyl lactate 298.76
    diethyl carbonate 162.54
    propanediol butyl ether 181.7
    triethyl orthoformate 207.1
    p-tert-butyltoluene 68.61
    methyl 4-tert-butylbenzoate 417.02
    morpholine 475.12
    tert-butylamine 60.74
    n-dodecanol 29.57
    dimethoxymethane 419.25
    ethylene carbonate 564.58
    cyrene 338.67
    2-ethoxyethyl acetate 496.55
    2-ethylhexyl acetate 198.51
    1,2,4-trichlorobenzene 558.21
    4-methylpyridine 464.64
    dibutyl ether 117.84
    2,6-dimethyl-4-heptanol 41.3
    DEF 667.16
    dimethyl isosorbide 532.46
    tetrachloroethylene 707.58
    eugenol 265.71
    triacetin 548.57
    span 80 210.74
    1,4-butanediol 39.81
    1,1-dichloroethane 432.19
    2-methyl-1-pentanol 83.85
    methyl formate 293.3
    2-methyl-1-butanol 101.6
    n-decane 16.45
    butyronitrile 101.94
    3,7-dimethyl-1-octanol 68.68
    1-chlorooctane 82.9
    1-chlorotetradecane 25.42
    n-nonane 15.32
    undecane 9.95
    tert-butylcyclohexane 29.88
    cyclooctane 32.66
    cyclopentanol 271.52
    tetrahydropyran 431.19
    tert-amyl methyl ether 245.86
    2,5,8-trioxanonane 332.89
    1-hexene 64.24
    2-isopropoxyethanol 142.37
    2,2,2-trifluoroethanol 264.75
    methyl butyrate 401.33

    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