2-Hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-en-1-yl)cyclohex-3-en-1-yl hexopyranoside

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  • Identifiers

    CAS number
    126585-76-0

    Molecular formula
    C19H30O8

    SMILES
    CC1=C(C(CC(C1O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=CC(=O)C

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  • Odor profile

    Fragrance
    Odorless 49.63%
    Sweet 39.42%
    Woody 31.52%
    Vanilla 28.25%
    Spicy 24.36%
    Milky 22.72%
    Creamy 22.4%
    Caramellic 20.57%
    Warm 19.68%
    Dry 19.67%

     

    Flavor
    Bitter 69.44%
    Odorless 27.2%
    Sweet-like 22.99%
    Bland 20.72%
    Leaves 20.19%
    Sweet 20.17%
    Cedarleaf 20.1%
    Cotton candy 19.46%
    Parsley 19.44%
    Fenugreek 19.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.1

    pKa est.
    6.19 (neutral)

    Molecular weight
    386.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1816°C

    Flash point

    • 210.05 ˚C est.

  • Synonyms

    • DTXSID101113728
    • 2-Hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-en-1-yl)cyclohex-3-en-1-yl hexopyranoside
    • (3E)-4-[(3I+/-,4I+/-)-4-(I(2)-D-Glucopyranosyloxy)-3-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one
    • 126585-76-0
    • 126585-76-0

  • Applications

    For the chemical 2-Hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-en-1-yl)cyclohex-3-en-1-yl hexopyranoside (CAS 126585-76-0), potential applications include its use as an intermediate in the synthesis of glycosylated terpenoid derivatives in industrial manufacturing and pharmaceutical development; as a fragrance and flavor ingredient or aroma precursor in fragrance and flavor industries; as a cosmetic/personal care ingredient where the glycoside can act as a fragrance carrier or solubility modifier in complex formulations; as a research reagent in pharmaceutical and enzymology contexts, serving as a substrate or building block for glycosidase studies and glycosylation chemistry; and as a functionalized sugar derivative for specialty polymers or coatings research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.49
    methanol 94.06
    isopropanol 4.05
    water 10.49
    ethyl acetate 3.38
    n-propanol 7.94
    acetone 8.39
    n-butanol 4.98
    acetonitrile 3.07
    DMF 76.72
    toluene 1.64
    isobutanol 2.73
    1,4-dioxane 17.89
    methyl acetate 3.13
    THF 33.42
    2-butanone 3.81
    n-pentanol 3.26
    sec-butanol 2.53
    n-hexane 0.2
    ethylene glycol 38.97
    NMP 97.48
    cyclohexane 0.6
    DMSO 276.52
    n-butyl acetate 1.19
    n-octanol 2.62
    chloroform 2.06
    n-propyl acetate 1.54
    acetic acid 92.88
    dichloromethane 2.67
    cyclohexanone 11.7
    propylene glycol 27.78
    isopropyl acetate 2.06
    DMAc 79.38
    2-ethoxyethanol 39.15
    isopentanol 2.65
    n-heptane 0.4
    ethyl formate 4.12
    1,2-dichloroethane 2.47
    n-hexanol 3.02
    2-methoxyethanol 96.97
    isobutyl acetate 0.95
    tetrachloromethane 0.57
    n-pentyl acetate 2.15
    transcutol 55.85
    n-heptanol 3.73
    ethylbenzene 0.89
    MIBK 2.84
    2-propoxyethanol 25.92
    tert-butanol 3.45
    MTBE 1.18
    2-butoxyethanol 16.61
    propionic acid 10.02
    o-xylene 1.48
    formic acid 239.35
    diethyl ether 2.89
    m-xylene 1.47
    p-xylene 0.95
    chlorobenzene 0.87
    dimethyl carbonate 8.49
    n-octane 0.24
    formamide 158.17
    cyclopentanone 20.26
    2-pentanone 4.44
    anisole 2.78
    cyclopentyl methyl ether 8.81
    gamma-butyrolactone 28.35
    1-methoxy-2-propanol 39.38
    pyridine 8.04
    3-pentanone 3.47
    furfural 24.24
    n-dodecane 0.11
    diethylene glycol 54.47
    diisopropyl ether 0.72
    tert-amyl alcohol 2.53
    acetylacetone 11.12
    n-hexadecane 0.12
    acetophenone 4.93
    methyl propionate 6.37
    isopentyl acetate 1.44
    trichloroethylene 4.82
    n-nonanol 2.73
    cyclohexanol 4.69
    benzyl alcohol 6.1
    2-ethylhexanol 1.49
    isooctanol 2.65
    dipropyl ether 2.15
    1,2-dichlorobenzene 1.1
    ethyl lactate 5.24
    propylene carbonate 8.19
    n-methylformamide 42.28
    2-pentanol 2.06
    n-pentane 0.27
    1-propoxy-2-propanol 10.65
    1-methoxy-2-propyl acetate 6.52
    2-(2-methoxypropoxy) propanol 13.91
    mesitylene 0.93
    ε-caprolactone 11.89
    p-cymene 0.81
    epichlorohydrin 20.22
    1,1,1-trichloroethane 0.85
    2-aminoethanol 44.46
    morpholine-4-carbaldehyde 76.04
    sulfolane 81.36
    2,2,4-trimethylpentane 0.11
    2-methyltetrahydrofuran 7.84
    n-hexyl acetate 3.04
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 21.72
    sec-butyl acetate 1.02
    tert-butyl acetate 2.75
    decalin 0.21
    glycerin 81.96
    diglyme 34.74
    acrylic acid 19.6
    isopropyl myristate 1.03
    n-butyric acid 8.24
    acetyl acetate 3.66
    di(2-ethylhexyl) phthalate 2.78
    ethyl propionate 1.91
    nitromethane 52.48
    1,2-diethoxyethane 5.18
    benzonitrile 2.02
    trioctyl phosphate 1.98
    1-bromopropane 0.94
    gamma-valerolactone 51.28
    n-decanol 1.79
    triethyl phosphate 2.03
    4-methyl-2-pentanol 1.28
    propionitrile 1.68
    vinylene carbonate 8.66
    1,1,2-trichlorotrifluoroethane 38.66
    DMS 4.18
    cumene 0.63
    2-octanol 1.63
    2-hexanone 2.11
    octyl acetate 1.82
    limonene 1.25
    1,2-dimethoxyethane 22.47
    ethyl orthosilicate 1.94
    tributyl phosphate 1.56
    diacetone alcohol 11.39
    N,N-dimethylaniline 3.26
    acrylonitrile 3.69
    aniline 3.58
    1,3-propanediol 37.77
    bromobenzene 0.67
    dibromomethane 1.51
    1,1,2,2-tetrachloroethane 4.09
    2-methyl-cyclohexyl acetate 2.54
    tetrabutyl urea 3.31
    diisobutyl methanol 1.02
    2-phenylethanol 4.58
    styrene 0.86
    dioctyl adipate 2.66
    dimethyl sulfate 22.8
    ethyl butyrate 1.57
    methyl lactate 17.98
    butyl lactate 4.72
    diethyl carbonate 1.17
    propanediol butyl ether 17.95
    triethyl orthoformate 2.09
    p-tert-butyltoluene 0.85
    methyl 4-tert-butylbenzoate 8.64
    morpholine 26.02
    tert-butylamine 1.06
    n-dodecanol 1.16
    dimethoxymethane 35.94
    ethylene carbonate 5.87
    cyrene 27.13
    2-ethoxyethyl acetate 5.45
    2-ethylhexyl acetate 1.05
    1,2,4-trichlorobenzene 1.85
    4-methylpyridine 4.4
    dibutyl ether 1.18
    2,6-dimethyl-4-heptanol 1.02
    DEF 12.01
    dimethyl isosorbide 23.52
    tetrachloroethylene 4.13
    eugenol 10.43
    triacetin 7.18
    span 80 12.38
    1,4-butanediol 13.31
    1,1-dichloroethane 0.82
    2-methyl-1-pentanol 2.21
    methyl formate 29.88
    2-methyl-1-butanol 2.66
    n-decane 0.25
    butyronitrile 1.58
    3,7-dimethyl-1-octanol 1.73
    1-chlorooctane 0.72
    1-chlorotetradecane 0.26
    n-nonane 0.24
    undecane 0.16
    tert-butylcyclohexane 0.14
    cyclooctane 0.33
    cyclopentanol 6.75
    tetrahydropyran 6.41
    tert-amyl methyl ether 1.73
    2,5,8-trioxanonane 27.13
    1-hexene 0.51
    2-isopropoxyethanol 14.27
    2,2,2-trifluoroethanol 27.33
    methyl butyrate 2.46

    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