(2-Octadeca-9,12-dienoyloxy-3-phosphonooxypropyl) octadeca-9,12-dienoate

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  • Identifiers

    CAS number
    13397-95-0

    Molecular formula
    C39H69O8P

    SMILES
    CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

  • Odor profile

    Fragrance
    Fatty 63.09%
    Oily 49.75%
    Waxy 43.49%
    Odorless 28.08%
    Green 23.28%
    Sweet 22.6%
    Buttery 20.33%
    Milky 20.05%
    Balsamic 18.62%
    Dairy 18.0%

     

    Flavor
    Fatty 37.57%
    Waxy 32.13%
    Faint 30.79%
    Mild 24.88%
    Oily 24.65%
    Bland 23.21%
    Slightly waxy 21.33%
    Bay oil 20.58%
    Odorless 20.57%
    Delicate 19.64%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    11.9

    pKa est.
    8.34 (weak base)

    Molecular weight
    696.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    830°C

    Flash point

    • 336.56 ˚C est.

  • Synonyms

    • 13397-95-0
    • (2-octadeca-9,12-dienoyloxy-3-phosphonooxypropyl) octadeca-9,12-dienoate
    • [2-[(9E,12E)-Octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate
    • OBXRDFNCKFWKNY-UHFFFAOYSA-N

  • Applications

    The compound, (2-Octadeca-9,12-dienoyloxy-3-phosphonooxypropyl) octadeca-9,12-dienoate (CAS 13397-95-0), a phospholipid-like diacyl phosphate ester, can function as a surface-active ingredient and emulsifier in cosmetic and personal-care formulations; it may serve as an intermediate in the synthesis of lipid-based materials for pharmaceutical and nutraceutical applications; it can act as a stabilizer or compatibilizer in polymer formulations and coatings; it can serve as a lipid-like excipient in pharmaceutical or cosmetic products; it may be employed as an additive in coatings and inks to improve wetting and dispersion; and it can be used as a carrier or adjuvant in agricultural formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.69
    methanol 15.17
    isopropanol 8.15
    water 0.37
    ethyl acetate 21.88
    n-propanol 12.1
    acetone 33.25
    n-butanol 10.0
    acetonitrile 8.62
    DMF 106.22
    toluene 9.46
    isobutanol 8.75
    1,4-dioxane 25.31
    methyl acetate 24.32
    THF 74.85
    2-butanone 34.11
    n-pentanol 10.54
    sec-butanol 12.21
    n-hexane 1.55
    ethylene glycol 2.93
    NMP 207.66
    cyclohexane 2.29
    DMSO 109.83
    n-butyl acetate 15.64
    n-octanol 9.15
    chloroform 60.3
    n-propyl acetate 19.94
    acetic acid 38.39
    dichloromethane 57.18
    cyclohexanone 57.3
    propylene glycol 6.82
    isopropyl acetate 18.61
    DMAc 220.58
    2-ethoxyethanol 28.85
    isopentanol 8.95
    n-heptane 1.27
    ethyl formate 17.17
    1,2-dichloroethane 34.48
    n-hexanol 7.29
    2-methoxyethanol 31.37
    isobutyl acetate 11.56
    tetrachloromethane 12.99
    n-pentyl acetate 26.57
    transcutol 76.38
    n-heptanol 9.33
    ethylbenzene 7.24
    MIBK 17.58
    2-propoxyethanol 24.74
    tert-butanol 11.81
    MTBE 14.83
    2-butoxyethanol 28.41
    propionic acid 25.15
    o-xylene 11.69
    formic acid 18.22
    diethyl ether 11.21
    m-xylene 7.77
    p-xylene 9.81
    chlorobenzene 12.88
    dimethyl carbonate 25.06
    n-octane 1.01
    formamide 28.31
    cyclopentanone 85.02
    2-pentanone 26.43
    anisole 15.83
    cyclopentyl methyl ether 31.57
    gamma-butyrolactone 89.29
    1-methoxy-2-propanol 30.63
    pyridine 28.58
    3-pentanone 30.02
    furfural 58.98
    n-dodecane 0.75
    diethylene glycol 13.74
    diisopropyl ether 4.81
    tert-amyl alcohol 16.61
    acetylacetone 41.41
    n-hexadecane 0.84
    acetophenone 28.85
    methyl propionate 29.46
    isopentyl acetate 15.05
    trichloroethylene 68.58
    n-nonanol 9.43
    cyclohexanol 14.75
    benzyl alcohol 16.17
    2-ethylhexanol 6.12
    isooctanol 8.12
    dipropyl ether 10.28
    1,2-dichlorobenzene 18.11
    ethyl lactate 19.14
    propylene carbonate 43.15
    n-methylformamide 36.63
    2-pentanol 8.32
    n-pentane 1.26
    1-propoxy-2-propanol 21.46
    1-methoxy-2-propyl acetate 25.5
    2-(2-methoxypropoxy) propanol 31.66
    mesitylene 5.55
    ε-caprolactone 60.18
    p-cymene 5.25
    epichlorohydrin 63.07
    1,1,1-trichloroethane 36.93
    2-aminoethanol 8.38
    morpholine-4-carbaldehyde 88.55
    sulfolane 184.7
    2,2,4-trimethylpentane 1.53
    2-methyltetrahydrofuran 38.84
    n-hexyl acetate 26.31
    isooctane 0.63
    2-(2-butoxyethoxy)ethanol 36.51
    sec-butyl acetate 15.14
    tert-butyl acetate 25.32
    decalin 2.06
    glycerin 13.5
    diglyme 68.92
    acrylic acid 23.86
    isopropyl myristate 9.17
    n-butyric acid 29.83
    acetyl acetate 20.11
    di(2-ethylhexyl) phthalate 13.32
    ethyl propionate 20.5
    nitromethane 63.9
    1,2-diethoxyethane 22.75
    benzonitrile 12.43
    trioctyl phosphate 9.32
    1-bromopropane 15.78
    gamma-valerolactone 101.56
    n-decanol 6.32
    triethyl phosphate 15.39
    4-methyl-2-pentanol 5.76
    propionitrile 9.96
    vinylene carbonate 38.2
    1,1,2-trichlorotrifluoroethane 75.1
    DMS 24.58
    cumene 6.07
    2-octanol 7.62
    2-hexanone 23.67
    octyl acetate 13.0
    limonene 8.08
    1,2-dimethoxyethane 42.67
    ethyl orthosilicate 14.6
    tributyl phosphate 11.67
    diacetone alcohol 32.27
    N,N-dimethylaniline 19.17
    acrylonitrile 13.23
    aniline 14.15
    1,3-propanediol 11.3
    bromobenzene 12.63
    dibromomethane 31.36
    1,1,2,2-tetrachloroethane 71.67
    2-methyl-cyclohexyl acetate 18.99
    tetrabutyl urea 21.27
    diisobutyl methanol 4.35
    2-phenylethanol 12.73
    styrene 7.72
    dioctyl adipate 19.07
    dimethyl sulfate 67.07
    ethyl butyrate 17.14
    methyl lactate 27.16
    butyl lactate 27.83
    diethyl carbonate 12.47
    propanediol butyl ether 25.64
    triethyl orthoformate 17.76
    p-tert-butyltoluene 5.23
    methyl 4-tert-butylbenzoate 40.7
    morpholine 37.66
    tert-butylamine 6.75
    n-dodecanol 4.37
    dimethoxymethane 44.65
    ethylene carbonate 30.25
    cyrene 43.91
    2-ethoxyethyl acetate 36.21
    2-ethylhexyl acetate 13.12
    1,2,4-trichlorobenzene 26.41
    4-methylpyridine 25.93
    dibutyl ether 10.52
    2,6-dimethyl-4-heptanol 4.35
    DEF 48.05
    dimethyl isosorbide 53.03
    tetrachloroethylene 44.61
    eugenol 30.83
    triacetin 44.91
    span 80 27.32
    1,4-butanediol 6.98
    1,1-dichloroethane 28.06
    2-methyl-1-pentanol 10.46
    methyl formate 26.45
    2-methyl-1-butanol 10.8
    n-decane 1.49
    butyronitrile 8.85
    3,7-dimethyl-1-octanol 7.5
    1-chlorooctane 6.88
    1-chlorotetradecane 2.51
    n-nonane 1.3
    undecane 1.0
    tert-butylcyclohexane 1.55
    cyclooctane 1.08
    cyclopentanol 20.98
    tetrahydropyran 25.09
    tert-amyl methyl ether 17.6
    2,5,8-trioxanonane 49.2
    1-hexene 4.78
    2-isopropoxyethanol 20.94
    2,2,2-trifluoroethanol 25.99
    methyl butyrate 27.75

    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