O-Palmityllongispinogenin

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  • Identifiers

    CAS number
    122249-95-0

    Molecular formula
    C46H80O4

    SMILES
    CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC=C4[C@H]5CC(CC[C@@]5([C@H](C[C@]4([C@@]3(CCC2C1(C)C)C)C)O)CO)(C)C)C

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  • Odor profile

    Fragrance
    Woody 80.52%
    Sandalwood 54.12%
    Amber 52.05%
    Balsamic 43.13%
    Waxy 40.98%
    Dry 39.51%
    Cedar 36.95%
    Musk 36.59%
    Vetiver 32.26%
    Powdery 31.27%

     

    Flavor
    Woody 48.29%
    Balsam 34.21%
    Mild 29.82%
    Waxy 28.48%
    Sweet 28.3%
    Pine 25.27%
    Herbal 24.26%
    Wood 23.72%
    Sandalwood 23.26%
    Earthy 22.61%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    14.9

    pKa est.
    -29.88 (strong acid)

    Molecular weight
    697.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    641°C

    Flash point

    • 4.02 ˚C est.

  • Synonyms

    • O-Palmityllongispinogenin
    • 122249-95-0
    • RefChem:167284
    • [(3S,6aR,6bS,8S,8aS,12aR,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate
    • DTXSID50924121
    • 16,28-Dihydroxyolean-12-en-3-yl hexadecanoate
    • Olean-12-ene-3,16,28-triol, 3-hexadecanoate, (3beta,16beta)-
    • (5xi)-16beta,28-Dihydroxy-18alpha-olean-12-en-3beta-yl hexadecanoate
    • 122249-95-0

  • Applications

    O-Palmityllongispinogenin (CAS 122249-95-0) is a lipophilic palmitoyl ester derived from the sapogenin longispinogenin and is used primarily as an intermediate and building block in organic synthesis for pharmaceutical and specialty chemicals. In pharmaceutical and medicinal chemistry, it may be evaluated as a steroidal framework derivative and as a synthetic precursor for further functionalized compounds. In cosmetics and personal care, the lipophilic palmitoyl ester can function as a lipid-like emollient or skin-conditioning ingredient in formulation research. In polymers, plastics, coatings, and inks, it may be explored as a specialty additive or processing aid to improve solubility, compatibility, and rheology. It can also serve as a reference compound or starting material for formulation development and screening, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.41
    methanol 4.56
    isopropanol 6.75
    water 0.01
    ethyl acetate 17.75
    n-propanol 15.69
    acetone 14.3
    n-butanol 15.03
    acetonitrile 3.1
    DMF 42.56
    toluene 28.31
    isobutanol 11.48
    1,4-dioxane 41.47
    methyl acetate 13.51
    THF 106.04
    2-butanone 27.96
    n-pentanol 15.99
    sec-butanol 11.59
    n-hexane 1.78
    ethylene glycol 0.58
    NMP 104.57
    cyclohexane 2.09
    DMSO 18.48
    n-butyl acetate 20.75
    n-octanol 9.1
    chloroform 56.3
    n-propyl acetate 15.04
    acetic acid 11.69
    dichloromethane 35.91
    cyclohexanone 55.57
    propylene glycol 2.35
    isopropyl acetate 16.79
    DMAc 82.17
    2-ethoxyethanol 21.4
    isopentanol 11.99
    n-heptane 1.57
    ethyl formate 8.03
    1,2-dichloroethane 21.2
    n-hexanol 16.41
    2-methoxyethanol 20.73
    isobutyl acetate 13.95
    tetrachloromethane 10.12
    n-pentyl acetate 28.81
    transcutol 55.83
    n-heptanol 13.71
    ethylbenzene 14.0
    MIBK 17.41
    2-propoxyethanol 44.89
    tert-butanol 6.69
    MTBE 14.66
    2-butoxyethanol 35.63
    propionic acid 12.21
    o-xylene 15.81
    formic acid 2.87
    diethyl ether 18.62
    m-xylene 16.75
    p-xylene 13.85
    chlorobenzene 24.64
    dimethyl carbonate 12.94
    n-octane 0.56
    formamide 4.01
    cyclopentanone 68.82
    2-pentanone 25.51
    anisole 23.63
    cyclopentyl methyl ether 48.67
    gamma-butyrolactone 58.43
    1-methoxy-2-propanol 27.8
    pyridine 49.3
    3-pentanone 24.8
    furfural 39.13
    n-dodecane 0.26
    diethylene glycol 11.45
    diisopropyl ether 5.59
    tert-amyl alcohol 10.47
    acetylacetone 23.62
    n-hexadecane 0.33
    acetophenone 24.61
    methyl propionate 23.44
    isopentyl acetate 21.9
    trichloroethylene 52.33
    n-nonanol 10.78
    cyclohexanol 16.6
    benzyl alcohol 19.41
    2-ethylhexanol 11.09
    isooctanol 11.21
    dipropyl ether 16.56
    1,2-dichlorobenzene 22.74
    ethyl lactate 10.81
    propylene carbonate 25.22
    n-methylformamide 12.04
    2-pentanol 10.24
    n-pentane 1.62
    1-propoxy-2-propanol 36.04
    1-methoxy-2-propyl acetate 34.65
    2-(2-methoxypropoxy) propanol 27.61
    mesitylene 8.05
    ε-caprolactone 56.33
    p-cymene 7.83
    epichlorohydrin 60.35
    1,1,1-trichloroethane 22.1
    2-aminoethanol 3.65
    morpholine-4-carbaldehyde 75.65
    sulfolane 71.41
    2,2,4-trimethylpentane 1.31
    2-methyltetrahydrofuran 53.02
    n-hexyl acetate 28.95
    isooctane 0.8
    2-(2-butoxyethoxy)ethanol 33.48
    sec-butyl acetate 14.06
    tert-butyl acetate 19.82
    decalin 1.93
    glycerin 4.24
    diglyme 57.27
    acrylic acid 10.5
    isopropyl myristate 8.48
    n-butyric acid 22.21
    acetyl acetate 12.4
    di(2-ethylhexyl) phthalate 12.93
    ethyl propionate 16.3
    nitromethane 15.62
    1,2-diethoxyethane 22.55
    benzonitrile 12.81
    trioctyl phosphate 9.26
    1-bromopropane 17.59
    gamma-valerolactone 99.59
    n-decanol 6.0
    triethyl phosphate 11.72
    4-methyl-2-pentanol 6.9
    propionitrile 7.73
    vinylene carbonate 26.47
    1,1,2-trichlorotrifluoroethane 39.63
    DMS 20.07
    cumene 8.3
    2-octanol 7.89
    2-hexanone 21.3
    octyl acetate 12.2
    limonene 10.24
    1,2-dimethoxyethane 33.59
    ethyl orthosilicate 13.09
    tributyl phosphate 8.76
    diacetone alcohol 22.14
    N,N-dimethylaniline 19.91
    acrylonitrile 8.01
    aniline 23.02
    1,3-propanediol 8.29
    bromobenzene 27.72
    dibromomethane 26.06
    1,1,2,2-tetrachloroethane 44.04
    2-methyl-cyclohexyl acetate 20.88
    tetrabutyl urea 14.62
    diisobutyl methanol 5.78
    2-phenylethanol 22.0
    styrene 14.19
    dioctyl adipate 15.31
    dimethyl sulfate 24.8
    ethyl butyrate 17.5
    methyl lactate 14.49
    butyl lactate 25.07
    diethyl carbonate 9.91
    propanediol butyl ether 21.43
    triethyl orthoformate 19.2
    p-tert-butyltoluene 7.73
    methyl 4-tert-butylbenzoate 33.56
    morpholine 59.42
    tert-butylamine 4.19
    n-dodecanol 3.33
    dimethoxymethane 36.81
    ethylene carbonate 21.69
    cyrene 35.22
    2-ethoxyethyl acetate 37.57
    2-ethylhexyl acetate 19.84
    1,2,4-trichlorobenzene 32.27
    4-methylpyridine 43.17
    dibutyl ether 8.81
    2,6-dimethyl-4-heptanol 5.78
    DEF 37.26
    dimethyl isosorbide 47.6
    tetrachloroethylene 29.34
    eugenol 29.68
    triacetin 28.35
    span 80 26.6
    1,4-butanediol 3.66
    1,1-dichloroethane 18.38
    2-methyl-1-pentanol 13.94
    methyl formate 8.05
    2-methyl-1-butanol 14.68
    n-decane 0.78
    butyronitrile 8.68
    3,7-dimethyl-1-octanol 7.81
    1-chlorooctane 5.02
    1-chlorotetradecane 1.18
    n-nonane 0.64
    undecane 0.41
    tert-butylcyclohexane 1.7
    cyclooctane 1.1
    cyclopentanol 19.64
    tetrahydropyran 49.21
    tert-amyl methyl ether 16.25
    2,5,8-trioxanonane 32.54
    1-hexene 7.47
    2-isopropoxyethanol 18.15
    2,2,2-trifluoroethanol 5.68
    methyl butyrate 19.27

    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