Bis(12-hydroxyoctadecanoic) acid, diester with glycerol

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  • Identifiers

    CAS number
    78616-19-0

    Molecular formula
    C39H76O7

    SMILES
    CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Oily 52.46%
    Fatty 49.36%
    Waxy 44.81%
    Odorless 35.85%
    Fruity 34.03%
    Fresh 28.97%
    Peach 28.73%
    Lactonic 28.0%
    Buttery 26.71%
    Sweet 26.37%

     

    Flavor
    Waxy 46.09%
    Fatty 41.14%
    Mild 39.87%
    Oily 39.54%
    Bland 33.72%
    Odorless 30.18%
    Soapy 27.45%
    Faint 26.29%
    Fat 24.93%
    Floral 23.89%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    12.4

    pKa est.
    9.62 (weak base)

    Molecular weight
    657.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1116°C

    Flash point

    • 268.36 ˚C est.

  • Synonyms

    • EINECS 278-954-4
    • Bis(12-hydroxyoctadecanoic) acid, diester with glycerol
    • RefChem:568557
    • 278-954-4
    • 78616-19-0
    • SCHEMBL13299414
    • YVGVUWZNLUMLFY-UHFFFAOYSA-N
    • NS00129288
    • 78616-19-0

  • Applications

    Chemical name: Bis(12-hydroxyoctadecanoic) acid, diester with glycerol; CAS number: 78616-19-0. As a biobased fatty-acid diester, it is used as a plasticizer and lubricant component in industrial formulations, improving flexibility of polymers and lubricity in greases and metalworking fluids. It is also explored as an intermediate for specialty esters in cosmetics/personal care (emollient/texture modifier) and as a building block for bio-based polyesters and other polymers. In coatings and inks, and as a processing aid, it can influence flow and film properties, while its glycerol-derived functionality affords potential for crosslinking or rheology modification.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.42
    methanol 2.54
    isopropanol 1.01
    water 0.04
    ethyl acetate 8.55
    n-propanol 1.97
    acetone 7.26
    n-butanol 1.8
    acetonitrile 1.76
    DMF 23.51
    toluene 4.62
    isobutanol 1.53
    1,4-dioxane 13.49
    methyl acetate 7.05
    THF 43.84
    2-butanone 10.14
    n-pentanol 2.34
    sec-butanol 2.14
    n-hexane 0.64
    ethylene glycol 0.44
    NMP 109.97
    cyclohexane 1.53
    DMSO 37.23
    n-butyl acetate 8.21
    n-octanol 4.74
    chloroform 31.6
    n-propyl acetate 9.34
    acetic acid 9.64
    dichloromethane 29.06
    cyclohexanone 34.61
    propylene glycol 1.06
    isopropyl acetate 8.26
    DMAc 76.96
    2-ethoxyethanol 8.52
    isopentanol 2.05
    n-heptane 0.68
    ethyl formate 5.8
    1,2-dichloroethane 15.33
    n-hexanol 1.83
    2-methoxyethanol 8.22
    isobutyl acetate 6.11
    tetrachloromethane 5.78
    n-pentyl acetate 19.52
    transcutol 68.74
    n-heptanol 3.59
    ethylbenzene 4.02
    MIBK 7.48
    2-propoxyethanol 8.41
    tert-butanol 2.01
    MTBE 5.22
    2-butoxyethanol 14.4
    propionic acid 5.96
    o-xylene 5.72
    formic acid 3.62
    diethyl ether 3.12
    m-xylene 3.86
    p-xylene 5.1
    chlorobenzene 7.66
    dimethyl carbonate 7.4
    n-octane 0.52
    formamide 5.72
    cyclopentanone 43.32
    2-pentanone 9.26
    anisole 8.11
    cyclopentyl methyl ether 19.33
    gamma-butyrolactone 52.24
    1-methoxy-2-propanol 8.36
    pyridine 15.03
    3-pentanone 10.88
    furfural 39.61
    n-dodecane 0.33
    diethylene glycol 3.93
    diisopropyl ether 1.89
    tert-amyl alcohol 4.05
    acetylacetone 18.82
    n-hexadecane 0.39
    acetophenone 15.33
    methyl propionate 10.62
    isopentyl acetate 9.37
    trichloroethylene 38.27
    n-nonanol 5.27
    cyclohexanol 5.49
    benzyl alcohol 5.51
    2-ethylhexanol 2.6
    isooctanol 3.59
    dipropyl ether 5.5
    1,2-dichlorobenzene 12.43
    ethyl lactate 8.32
    propylene carbonate 28.72
    n-methylformamide 7.52
    2-pentanol 1.64
    n-pentane 0.34
    1-propoxy-2-propanol 9.85
    1-methoxy-2-propyl acetate 14.96
    2-(2-methoxypropoxy) propanol 20.09
    mesitylene 2.76
    ε-caprolactone 41.88
    p-cymene 3.18
    epichlorohydrin 39.47
    1,1,1-trichloroethane 17.96
    2-aminoethanol 1.28
    morpholine-4-carbaldehyde 50.8
    sulfolane 124.08
    2,2,4-trimethylpentane 0.71
    2-methyltetrahydrofuran 22.89
    n-hexyl acetate 20.35
    isooctane 0.26
    2-(2-butoxyethoxy)ethanol 23.36
    sec-butyl acetate 8.68
    tert-butyl acetate 14.46
    decalin 1.35
    glycerin 2.86
    diglyme 54.14
    acrylic acid 5.66
    isopropyl myristate 5.72
    n-butyric acid 10.5
    acetyl acetate 9.04
    di(2-ethylhexyl) phthalate 7.62
    ethyl propionate 10.41
    nitromethane 20.42
    1,2-diethoxyethane 16.49
    benzonitrile 5.87
    trioctyl phosphate 4.84
    1-bromopropane 6.19
    gamma-valerolactone 70.58
    n-decanol 3.05
    triethyl phosphate 10.84
    4-methyl-2-pentanol 1.54
    propionitrile 2.3
    vinylene carbonate 22.36
    1,1,2-trichlorotrifluoroethane 43.15
    DMS 13.25
    cumene 3.2
    2-octanol 3.44
    2-hexanone 10.42
    octyl acetate 8.13
    limonene 5.49
    1,2-dimethoxyethane 20.39
    ethyl orthosilicate 10.28
    tributyl phosphate 7.02
    diacetone alcohol 15.48
    N,N-dimethylaniline 9.17
    acrylonitrile 3.34
    aniline 4.74
    1,3-propanediol 2.07
    bromobenzene 8.79
    dibromomethane 14.55
    1,1,2,2-tetrachloroethane 41.47
    2-methyl-cyclohexyl acetate 12.96
    tetrabutyl urea 12.05
    diisobutyl methanol 2.11
    2-phenylethanol 4.6
    styrene 3.92
    dioctyl adipate 12.66
    dimethyl sulfate 27.67
    ethyl butyrate 10.39
    methyl lactate 9.24
    butyl lactate 18.19
    diethyl carbonate 6.77
    propanediol butyl ether 13.9
    triethyl orthoformate 13.37
    p-tert-butyltoluene 3.25
    methyl 4-tert-butylbenzoate 27.28
    morpholine 17.79
    tert-butylamine 1.26
    n-dodecanol 1.9
    dimethoxymethane 12.5
    ethylene carbonate 17.49
    cyrene 26.26
    2-ethoxyethyl acetate 27.94
    2-ethylhexyl acetate 8.86
    1,2,4-trichlorobenzene 18.46
    4-methylpyridine 12.85
    dibutyl ether 8.37
    2,6-dimethyl-4-heptanol 2.11
    DEF 19.32
    dimethyl isosorbide 46.92
    tetrachloroethylene 24.53
    eugenol 19.62
    triacetin 34.28
    span 80 16.4
    1,4-butanediol 1.23
    1,1-dichloroethane 10.38
    2-methyl-1-pentanol 3.15
    methyl formate 7.05
    2-methyl-1-butanol 2.59
    n-decane 0.84
    butyronitrile 2.42
    3,7-dimethyl-1-octanol 4.31
    1-chlorooctane 4.6
    1-chlorotetradecane 1.24
    n-nonane 0.74
    undecane 0.49
    tert-butylcyclohexane 0.98
    cyclooctane 0.74
    cyclopentanol 6.63
    tetrahydropyran 13.95
    tert-amyl methyl ether 7.98
    2,5,8-trioxanonane 32.87
    1-hexene 1.85
    2-isopropoxyethanol 6.86
    2,2,2-trifluoroethanol 7.11
    methyl butyrate 14.54

    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