8-Pentanoylneosolaniol

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  • Identifiers

    CAS number
    116163-74-7

    Molecular formula
    C24H34O9

    SMILES
    CCCCC(=O)O[C@H]1C[C@]2([C@@H](C=C1C)O[C@@H]3[C@@H]([C@H]([C@]2(C34CO4)C)OC(=O)C)O)COC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 55.02%
    Fruity 22.59%
    Mint 22.56%
    Cooling 20.47%
    Floral 19.61%
    Lactonic 18.18%
    Fresh 17.35%
    Sweet 17.28%
    Jasmin 17.03%
    Milky 17.01%

     

    Flavor
    Bitter 76.81%
    Fruity 31.23%
    Bland 23.73%
    Odorless 23.48%
    Sweet-like 23.08%
    Cedarleaf 21.61%
    Fatty 21.34%
    Ripe apricot 20.68%
    Parsley 20.67%
    Toffee 20.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    4.3 (weak acid)

    Molecular weight
    466.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    450°C

    Flash point

    • 216.34 ˚C est.

  • Synonyms

    • 8-Pentanoylneosolaniol
    • RefChem:107336
    • 116163-74-7
    • [(1S,2R,4S,7R,9R,10R,11S)-11-Acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] pentanoate
    • Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-pentanoate, (3alpha,4beta,8alpha)-
    • DTXSID60921944
    • CHEBI:175666
    • 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl pentanoate
    • (12xi)-4beta,15-Bis(acetyloxy)-3alpha-hydroxy-12,13-epoxytrichothec-9-en-8alpha-yl pentanoate
    • 116163-74-7

  • Applications

    8-Pentanoylneosolaniol (CAS 116163-74-7) is considered a useful precursor in the synthesis of polyisoprenoid and ubiquinone-type compounds, owing to its conjugated polyene structure. Reported applications span several sectors: in perfumery and cosmetics as an aroma ingredient or fixative; in the food sector as an aroma or flavor additive; in pharmaceuticals as an intermediate for the synthesis of polyisoprenoid-related compounds including CoQ10; in coatings and inks as an intermediate or processing additive for coatings and inks; in polymers/plastics as a precursor for polymer processing or modification; and it may be evaluated for specialty fragrance derivatives and related purified compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 34.0
    methanol 55.11
    isopropanol 21.39
    water 0.13
    ethyl acetate 74.7
    n-propanol 34.91
    acetone 141.68
    n-butanol 25.05
    acetonitrile 75.32
    DMF 224.16
    toluene 12.98
    isobutanol 19.99
    1,4-dioxane 120.2
    methyl acetate 89.94
    THF 179.24
    2-butanone 108.7
    n-pentanol 23.88
    sec-butanol 17.82
    n-hexane 0.34
    ethylene glycol 14.32
    NMP 293.64
    cyclohexane 0.91
    DMSO 312.0
    n-butyl acetate 33.67
    n-octanol 8.11
    chloroform 129.88
    n-propyl acetate 46.66
    acetic acid 239.98
    dichloromethane 105.69
    cyclohexanone 153.22
    propylene glycol 15.06
    isopropyl acetate 41.17
    DMAc 294.03
    2-ethoxyethanol 84.75
    isopentanol 18.35
    n-heptane 0.28
    ethyl formate 56.41
    1,2-dichloroethane 62.74
    n-hexanol 15.99
    2-methoxyethanol 113.06
    isobutyl acetate 27.39
    tetrachloromethane 10.91
    n-pentyl acetate 25.81
    transcutol 82.82
    n-heptanol 10.53
    ethylbenzene 6.46
    MIBK 34.35
    2-propoxyethanol 83.56
    tert-butanol 17.32
    MTBE 12.68
    2-butoxyethanol 45.85
    propionic acid 78.05
    o-xylene 8.04
    formic acid 89.68
    diethyl ether 24.15
    m-xylene 6.0
    p-xylene 10.43
    chlorobenzene 28.94
    dimethyl carbonate 62.67
    n-octane 0.17
    formamide 116.66
    cyclopentanone 201.81
    2-pentanone 71.99
    anisole 25.43
    cyclopentyl methyl ether 35.96
    gamma-butyrolactone 231.62
    1-methoxy-2-propanol 77.08
    pyridine 105.03
    3-pentanone 60.25
    furfural 154.62
    n-dodecane 0.22
    diethylene glycol 68.25
    diisopropyl ether 4.07
    tert-amyl alcohol 15.15
    acetylacetone 110.22
    n-hexadecane 0.26
    acetophenone 47.58
    methyl propionate 75.83
    isopentyl acetate 29.07
    trichloroethylene 155.81
    n-nonanol 9.23
    cyclohexanol 19.82
    benzyl alcohol 37.97
    2-ethylhexanol 8.77
    isooctanol 8.72
    dipropyl ether 10.24
    1,2-dichlorobenzene 27.03
    ethyl lactate 36.23
    propylene carbonate 100.83
    n-methylformamide 118.75
    2-pentanol 10.25
    n-pentane 0.33
    1-propoxy-2-propanol 40.65
    1-methoxy-2-propyl acetate 54.29
    2-(2-methoxypropoxy) propanol 44.1
    mesitylene 3.2
    ε-caprolactone 135.56
    p-cymene 4.13
    epichlorohydrin 192.13
    1,1,1-trichloroethane 48.47
    2-aminoethanol 29.17
    morpholine-4-carbaldehyde 224.64
    sulfolane 261.25
    2,2,4-trimethylpentane 0.31
    2-methyltetrahydrofuran 75.34
    n-hexyl acetate 29.69
    isooctane 0.19
    2-(2-butoxyethoxy)ethanol 50.25
    sec-butyl acetate 27.8
    tert-butyl acetate 32.0
    decalin 0.67
    glycerin 35.64
    diglyme 89.13
    acrylic acid 93.44
    isopropyl myristate 10.69
    n-butyric acid 83.11
    acetyl acetate 75.93
    di(2-ethylhexyl) phthalate 21.06
    ethyl propionate 42.3
    nitromethane 337.36
    1,2-diethoxyethane 26.35
    benzonitrile 44.18
    trioctyl phosphate 13.21
    1-bromopropane 20.16
    gamma-valerolactone 297.04
    n-decanol 6.11
    triethyl phosphate 19.3
    4-methyl-2-pentanol 7.23
    propionitrile 48.51
    vinylene carbonate 109.98
    1,1,2-trichlorotrifluoroethane 153.51
    DMS 38.52
    cumene 4.36
    2-octanol 5.3
    2-hexanone 51.13
    octyl acetate 17.0
    limonene 5.86
    1,2-dimethoxyethane 109.33
    ethyl orthosilicate 15.77
    tributyl phosphate 15.19
    diacetone alcohol 48.89
    N,N-dimethylaniline 17.39
    acrylonitrile 73.29
    aniline 30.12
    1,3-propanediol 43.98
    bromobenzene 24.48
    dibromomethane 58.46
    1,1,2,2-tetrachloroethane 97.65
    2-methyl-cyclohexyl acetate 29.32
    tetrabutyl urea 25.05
    diisobutyl methanol 4.21
    2-phenylethanol 33.0
    styrene 8.76
    dioctyl adipate 25.11
    dimethyl sulfate 114.22
    ethyl butyrate 28.68
    methyl lactate 60.52
    butyl lactate 27.75
    diethyl carbonate 23.53
    propanediol butyl ether 33.33
    triethyl orthoformate 21.0
    p-tert-butyltoluene 3.32
    methyl 4-tert-butylbenzoate 36.84
    morpholine 130.29
    tert-butylamine 5.25
    n-dodecanol 4.01
    dimethoxymethane 115.45
    ethylene carbonate 86.66
    cyrene 81.58
    2-ethoxyethyl acetate 47.84
    2-ethylhexyl acetate 22.57
    1,2,4-trichlorobenzene 41.36
    4-methylpyridine 78.58
    dibutyl ether 6.52
    2,6-dimethyl-4-heptanol 4.21
    DEF 88.02
    dimethyl isosorbide 73.97
    tetrachloroethylene 61.94
    eugenol 39.51
    triacetin 47.75
    span 80 33.78
    1,4-butanediol 23.28
    1,1-dichloroethane 50.53
    2-methyl-1-pentanol 18.4
    methyl formate 95.84
    2-methyl-1-butanol 18.1
    n-decane 0.38
    butyronitrile 38.52
    3,7-dimethyl-1-octanol 7.38
    1-chlorooctane 3.07
    1-chlorotetradecane 1.26
    n-nonane 0.26
    undecane 0.27
    tert-butylcyclohexane 0.45
    cyclooctane 0.27
    cyclopentanol 33.62
    tetrahydropyran 62.57
    tert-amyl methyl ether 12.43
    2,5,8-trioxanonane 66.33
    1-hexene 2.83
    2-isopropoxyethanol 49.98
    2,2,2-trifluoroethanol 85.54
    methyl butyrate 54.55

    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