2,3-Dihydroxypropyl 2,3-dideoxy-2-hexadecylpentonate

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  • Identifiers

    CAS number
    12694-22-3

    Molecular formula
    C24H48O6

    SMILES
    CCCCCCCCCCCCCCCCC(CC(CO)O)C(=O)OCC(CO)O

    Safety labels

  • Odor profile

    Fragrance
    Waxy 54.04%
    Fatty 43.43%
    Odorless 42.22%
    Oily 38.53%
    Buttery 21.25%
    Alcoholic 21.23%
    Milky 21.21%
    Lactonic 21.07%
    Sweet 20.45%
    Fresh 19.95%

     

    Flavor
    Waxy 40.6%
    Mild 38.68%
    Odorless 38.5%
    Bland 36.97%
    Fatty 31.82%
    Oily 26.88%
    Faint 24.47%
    Sweet-like 22.52%
    Slightly waxy 22.38%
    Bay oil 21.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.3

    pKa est.
    6.94 (neutral)

    Molecular weight
    432.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    678°C

    Flash point

    • 232.04 ˚C est.

  • Synonyms

    • DTXSID70864338
    • 2,3-Dihydroxypropyl 2,3-dideoxy-2-hexadecylpentonate
    • RefChem:197335
    • DTXCID20812869
    • 12694-22-3
    • diglyceryl monostearate
    • SCHEMBL170853
    • DS-001396
    • 12694-22-3

  • Applications

    2,3-Dihydroxypropyl 2,3-dideoxy-2-hexadecylpentonate (CAS 12694-22-3) is primarily used as an intermediate and formulation component, with potential applications as a nonionic surfactant or emulsifier precursor for cosmetics and household products; the long C16 alkyl chain provides hydrophobic character that supports use as a plasticizer or polymer modifier in coatings and plastics; it can act as a wetting agent or flow modifier in coatings and inks, improving substrate wettability and film formation; and it is occasionally evaluated as a building block in pharmaceutical synthesis or other fine-chemical manufacturing routes, subject to formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.25
    methanol 14.85
    isopropanol 3.6
    water 0.8
    ethyl acetate 13.22
    n-propanol 5.97
    acetone 15.94
    n-butanol 5.04
    acetonitrile 4.37
    DMF 63.19
    toluene 4.68
    isobutanol 4.64
    1,4-dioxane 23.07
    methyl acetate 12.71
    THF 71.32
    2-butanone 15.41
    n-pentanol 6.34
    sec-butanol 5.93
    n-hexane 0.88
    ethylene glycol 2.75
    NMP 163.23
    cyclohexane 3.16
    DMSO 139.62
    n-butyl acetate 12.8
    n-octanol 11.81
    chloroform 24.41
    n-propyl acetate 17.08
    acetic acid 29.3
    dichloromethane 25.0
    cyclohexanone 56.2
    propylene glycol 5.38
    isopropyl acetate 14.99
    DMAc 143.97
    2-ethoxyethanol 28.07
    isopentanol 6.13
    n-heptane 1.3
    ethyl formate 11.05
    1,2-dichloroethane 19.11
    n-hexanol 5.06
    2-methoxyethanol 30.79
    isobutyl acetate 11.9
    tetrachloromethane 7.63
    n-pentyl acetate 34.59
    transcutol 163.42
    n-heptanol 11.61
    ethylbenzene 5.14
    MIBK 14.82
    2-propoxyethanol 21.09
    tert-butanol 8.39
    MTBE 10.61
    2-butoxyethanol 42.47
    propionic acid 16.83
    o-xylene 7.89
    formic acid 18.85
    diethyl ether 5.38
    m-xylene 5.25
    p-xylene 6.84
    chlorobenzene 7.12
    dimethyl carbonate 15.41
    n-octane 1.09
    formamide 29.67
    cyclopentanone 65.58
    2-pentanone 14.68
    anisole 11.97
    cyclopentyl methyl ether 33.09
    gamma-butyrolactone 77.77
    1-methoxy-2-propanol 29.19
    pyridine 19.48
    3-pentanone 15.03
    furfural 63.29
    n-dodecane 0.69
    diethylene glycol 16.29
    diisopropyl ether 4.0
    tert-amyl alcohol 12.05
    acetylacetone 34.96
    n-hexadecane 0.78
    acetophenone 24.63
    methyl propionate 18.48
    isopentyl acetate 16.33
    trichloroethylene 40.27
    n-nonanol 12.31
    cyclohexanol 14.96
    benzyl alcohol 11.54
    2-ethylhexanol 6.05
    isooctanol 11.18
    dipropyl ether 8.73
    1,2-dichlorobenzene 12.34
    ethyl lactate 19.46
    propylene carbonate 44.03
    n-methylformamide 22.55
    2-pentanol 4.6
    n-pentane 0.62
    1-propoxy-2-propanol 22.5
    1-methoxy-2-propyl acetate 27.44
    2-(2-methoxypropoxy) propanol 38.86
    mesitylene 4.56
    ε-caprolactone 64.0
    p-cymene 5.08
    epichlorohydrin 53.37
    1,1,1-trichloroethane 20.02
    2-aminoethanol 6.61
    morpholine-4-carbaldehyde 95.89
    sulfolane 214.73
    2,2,4-trimethylpentane 1.28
    2-methyltetrahydrofuran 34.26
    n-hexyl acetate 33.24
    isooctane 0.57
    2-(2-butoxyethoxy)ethanol 56.15
    sec-butyl acetate 14.94
    tert-butyl acetate 29.04
    decalin 2.39
    glycerin 15.75
    diglyme 117.22
    acrylic acid 16.28
    isopropyl myristate 10.02
    n-butyric acid 24.61
    acetyl acetate 15.91
    di(2-ethylhexyl) phthalate 13.5
    ethyl propionate 16.58
    nitromethane 50.37
    1,2-diethoxyethane 29.08
    benzonitrile 10.22
    trioctyl phosphate 10.78
    1-bromopropane 6.28
    gamma-valerolactone 112.92
    n-decanol 7.46
    triethyl phosphate 18.54
    4-methyl-2-pentanol 4.49
    propionitrile 4.39
    vinylene carbonate 33.88
    1,1,2-trichlorotrifluoroethane 81.76
    DMS 24.51
    cumene 4.94
    2-octanol 9.26
    2-hexanone 15.54
    octyl acetate 14.7
    limonene 8.02
    1,2-dimethoxyethane 45.07
    ethyl orthosilicate 17.91
    tributyl phosphate 13.74
    diacetone alcohol 42.34
    N,N-dimethylaniline 14.71
    acrylonitrile 6.74
    aniline 8.02
    1,3-propanediol 9.94
    bromobenzene 7.33
    dibromomethane 13.15
    1,1,2,2-tetrachloroethane 46.58
    2-methyl-cyclohexyl acetate 21.86
    tetrabutyl urea 21.41
    diisobutyl methanol 5.2
    2-phenylethanol 10.06
    styrene 5.01
    dioctyl adipate 22.46
    dimethyl sulfate 53.32
    ethyl butyrate 16.98
    methyl lactate 24.49
    butyl lactate 39.87
    diethyl carbonate 12.2
    propanediol butyl ether 41.8
    triethyl orthoformate 21.79
    p-tert-butyltoluene 5.45
    methyl 4-tert-butylbenzoate 45.74
    morpholine 35.28
    tert-butylamine 4.45
    n-dodecanol 4.81
    dimethoxymethane 29.08
    ethylene carbonate 28.74
    cyrene 51.73
    2-ethoxyethyl acetate 48.81
    2-ethylhexyl acetate 13.59
    1,2,4-trichlorobenzene 18.09
    4-methylpyridine 15.78
    dibutyl ether 12.89
    2,6-dimethyl-4-heptanol 5.2
    DEF 38.05
    dimethyl isosorbide 78.69
    tetrachloroethylene 33.51
    eugenol 40.08
    triacetin 59.81
    span 80 35.47
    1,4-butanediol 5.94
    1,1-dichloroethane 10.99
    2-methyl-1-pentanol 8.1
    methyl formate 17.08
    2-methyl-1-butanol 7.26
    n-decane 1.61
    butyronitrile 4.6
    3,7-dimethyl-1-octanol 9.97
    1-chlorooctane 7.24
    1-chlorotetradecane 2.21
    n-nonane 1.47
    undecane 0.97
    tert-butylcyclohexane 1.73
    cyclooctane 1.43
    cyclopentanol 17.22
    tetrahydropyran 21.77
    tert-amyl methyl ether 14.28
    2,5,8-trioxanonane 71.16
    1-hexene 2.41
    2-isopropoxyethanol 21.4
    2,2,2-trifluoroethanol 24.43
    methyl butyrate 25.07

    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