Glyceryl 3-oxohexanoate

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  • Identifiers

    CAS number
    91052-72-1

    Molecular formula
    C9H18O6

    SMILES
    CCCC(=O)CC(=O)O.C(C(CO)O)O

  • Odor profile

    Fragrance
    Fruity 73.61%
    Cheesy 62.57%
    Sour 54.55%
    Caramellic 52.76%
    Fatty 48.79%
    Buttery 44.89%
    Dairy 38.46%
    Creamy 37.3%
    Sweet 33.26%
    Sweaty 32.65%

     

    Flavor
    Cheese 51.66%
    Sour 47.09%
    Acidic 44.41%
    Sweat 42.32%
    Rancid 40.48%
    Sharp 33.59%
    Butter 31.69%
    Pungent 31.22%
    Fatty 30.55%
    Odorless 29.9%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    7.21 (neutral)

    Molecular weight
    222.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    240°C

    Flash point

    • 119.21 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in oils
    • slightly soluble (in ethanol)

  • Synonyms

    • Glyceryl 3-oxohexanoate
    • 3-Oxohexanoic acid diglyceride
    • FEMA No. 3770
    • 955W13CULA
    • EINECS 293-235-5
    • UNII-955W13CULA
    • 91052-72-1
    • 3-OXOHEXANOIC ACID DIGLYCERIDE [FHFI]

  • Applications

    Glyceryl 3-oxohexanoate (CAS 91052-72-1) may function as an intermediate in organic synthesis and as a specialty beta-ketoester derivative. It can act as a plasticizer or co-plasticizer for polymers and coatings, improving film flexibility and processability. It may also serve as a solvent or emollient in cosmetics and personal care formulations, and could be evaluated for use in cleaning formulations as a solvent or emulsifier.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 268.97
    methanol 475.0
    isopropanol 179.62
    water 64.97
    ethyl acetate 92.54
    n-propanol 165.0
    acetone 224.53
    n-butanol 159.14
    acetonitrile 78.5
    DMF 1018.76
    toluene 6.38
    isobutanol 113.32
    1,4-dioxane 230.05
    methyl acetate 92.61
    THF 423.01
    2-butanone 77.35
    n-pentanol 88.58
    sec-butanol 104.84
    n-hexane 3.58
    ethylene glycol 299.47
    NMP 647.08
    cyclohexane 3.02
    DMSO 708.51
    n-butyl acetate 53.47
    n-octanol 61.38
    chloroform 29.46
    n-propyl acetate 48.33
    acetic acid 429.18
    dichloromethane 43.81
    cyclohexanone 157.51
    propylene glycol 303.73
    isopropyl acetate 57.8
    DMAc 480.9
    2-ethoxyethanol 208.73
    isopentanol 115.92
    n-heptane 3.78
    ethyl formate 124.61
    1,2-dichloroethane 36.0
    n-hexanol 96.98
    2-methoxyethanol 585.42
    isobutyl acetate 30.7
    tetrachloromethane 5.71
    n-pentyl acetate 40.18
    transcutol 411.13
    n-heptanol 44.24
    ethylbenzene 8.62
    MIBK 69.05
    2-propoxyethanol 254.68
    tert-butanol 225.93
    MTBE 49.61
    2-butoxyethanol 113.04
    propionic acid 204.75
    o-xylene 12.38
    formic acid 291.37
    diethyl ether 40.65
    m-xylene 13.48
    p-xylene 10.69
    chlorobenzene 14.96
    dimethyl carbonate 90.3
    n-octane 1.74
    formamide 279.62
    cyclopentanone 253.73
    2-pentanone 100.41
    anisole 44.63
    cyclopentyl methyl ether 108.01
    gamma-butyrolactone 392.67
    1-methoxy-2-propanol 428.17
    pyridine 49.16
    3-pentanone 50.78
    furfural 298.69
    n-dodecane 2.45
    diethylene glycol 319.2
    diisopropyl ether 15.25
    tert-amyl alcohol 128.57
    acetylacetone 161.46
    n-hexadecane 2.65
    acetophenone 57.11
    methyl propionate 113.44
    isopentyl acetate 48.6
    trichloroethylene 60.38
    n-nonanol 52.34
    cyclohexanol 112.19
    benzyl alcohol 61.36
    2-ethylhexanol 43.52
    isooctanol 34.73
    dipropyl ether 36.94
    1,2-dichlorobenzene 25.02
    ethyl lactate 79.41
    propylene carbonate 205.09
    n-methylformamide 386.84
    2-pentanol 85.25
    n-pentane 3.11
    1-propoxy-2-propanol 160.06
    1-methoxy-2-propyl acetate 102.56
    2-(2-methoxypropoxy) propanol 141.41
    mesitylene 12.47
    ε-caprolactone 168.65
    p-cymene 13.8
    epichlorohydrin 234.76
    1,1,1-trichloroethane 25.21
    2-aminoethanol 341.71
    morpholine-4-carbaldehyde 535.65
    sulfolane 518.25
    2,2,4-trimethylpentane 3.28
    2-methyltetrahydrofuran 158.39
    n-hexyl acetate 77.38
    isooctane 3.13
    2-(2-butoxyethoxy)ethanol 208.29
    sec-butyl acetate 30.71
    tert-butyl acetate 77.67
    decalin 4.14
    glycerin 455.48
    diglyme 264.74
    acrylic acid 217.48
    isopropyl myristate 33.58
    n-butyric acid 226.08
    acetyl acetate 73.06
    di(2-ethylhexyl) phthalate 49.94
    ethyl propionate 60.03
    nitromethane 464.83
    1,2-diethoxyethane 68.88
    benzonitrile 55.07
    trioctyl phosphate 40.86
    1-bromopropane 14.24
    gamma-valerolactone 411.54
    n-decanol 39.58
    triethyl phosphate 36.32
    4-methyl-2-pentanol 54.2
    propionitrile 63.62
    vinylene carbonate 168.86
    1,1,2-trichlorotrifluoroethane 225.04
    DMS 79.32
    cumene 11.1
    2-octanol 31.6
    2-hexanone 51.17
    octyl acetate 48.18
    limonene 20.32
    1,2-dimethoxyethane 245.33
    ethyl orthosilicate 32.2
    tributyl phosphate 46.54
    diacetone alcohol 187.33
    N,N-dimethylaniline 43.98
    acrylonitrile 99.03
    aniline 33.3
    1,3-propanediol 349.44
    bromobenzene 9.36
    dibromomethane 20.12
    1,1,2,2-tetrachloroethane 56.36
    2-methyl-cyclohexyl acetate 48.61
    tetrabutyl urea 71.97
    diisobutyl methanol 31.07
    2-phenylethanol 61.45
    styrene 8.51
    dioctyl adipate 64.37
    dimethyl sulfate 176.39
    ethyl butyrate 49.17
    methyl lactate 182.94
    butyl lactate 67.44
    diethyl carbonate 40.96
    propanediol butyl ether 170.24
    triethyl orthoformate 41.98
    p-tert-butyltoluene 14.35
    methyl 4-tert-butylbenzoate 92.03
    morpholine 285.25
    tert-butylamine 89.24
    n-dodecanol 29.78
    dimethoxymethane 319.15
    ethylene carbonate 136.88
    cyrene 164.78
    2-ethoxyethyl acetate 64.18
    2-ethylhexyl acetate 32.16
    1,2,4-trichlorobenzene 33.35
    4-methylpyridine 60.77
    dibutyl ether 35.23
    2,6-dimethyl-4-heptanol 31.07
    DEF 179.76
    dimethyl isosorbide 227.38
    tetrachloroethylene 30.53
    eugenol 99.62
    triacetin 96.05
    span 80 137.59
    1,4-butanediol 137.3
    1,1-dichloroethane 24.84
    2-methyl-1-pentanol 66.32
    methyl formate 290.83
    2-methyl-1-butanol 95.89
    n-decane 3.42
    butyronitrile 75.25
    3,7-dimethyl-1-octanol 51.06
    1-chlorooctane 16.23
    1-chlorotetradecane 8.33
    n-nonane 3.0
    undecane 2.85
    tert-butylcyclohexane 4.88
    cyclooctane 1.56
    cyclopentanol 173.54
    tetrahydropyran 99.51
    tert-amyl methyl ether 47.42
    2,5,8-trioxanonane 229.48
    1-hexene 12.38
    2-isopropoxyethanol 119.98
    2,2,2-trifluoroethanol 163.57
    methyl butyrate 82.46

    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