(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-Hexahydro-6,7-dihydroxy-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]oxy]-7-methylcyclopenta[c]pyran-4-carboxylic acid

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  • Identifiers

    CAS number
    220271-93-2

    Molecular formula
    C25H30O13

    SMILES
    C[C@@]1([C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 73.0%
    Sweet 27.78%
    Vanilla 23.51%
    Savory 21.32%
    Spicy 21.01%
    Milky 20.42%
    Bitter 18.38%
    Balsamic 18.34%
    Cooling 15.55%
    Creamy 15.34%

     

    Flavor
    Bitter 81.91%
    Odorless 36.33%
    Bland 30.55%
    Sweet-like 25.06%
    Very mild 23.92%
    Cedarleaf 20.11%
    Lovage 19.31%
    Nitrile 19.18%
    Parsley 19.17%
    Fenugreek 18.95%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -1.2

    pKa est.
    5.08 (weak acid)

    Molecular weight
    538.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4441°C

    Flash point

    • 265.66 ˚C est.

  • Synonyms

    • DTXSID301098811
    • (1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-Hexahydro-6,7-dihydroxy-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]oxy]-7-methylcyclopenta[c]pyran-4-carboxylic acid
    • 220271-93-2
    • 220271-93-2

  • Applications

    Chemical name: (1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-Hexahydro-6,7-dihydroxy-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]oxy]-7-methylcyclopenta[c]pyran-4-carboxylic acid; CAS number: 220271-93-2. In pharmaceutical research and development, it can serve as a synthetic intermediate and a chiral glycoside scaffold for glycosylated natural product derivatives; in cosmetics/personal care, it may be evaluated as a scaffold for active ingredients or as a precursor for fragrance or scent-release formulations; in fragrance and flavor applications, it may be used as a fragrance precursor or aroma-synthesis building block; in agricultural chemistry, it may be explored as a starting point for bioactive glycoside derivatives related to crop protection; and in academic and industrial research, it provides a versatile chiral building block for carbohydrate-based synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.68
    methanol 163.62
    isopropanol 8.06
    water 2.86
    ethyl acetate 8.06
    n-propanol 14.57
    acetone 46.42
    n-butanol 8.18
    acetonitrile 10.34
    DMF 309.77
    toluene 0.88
    isobutanol 3.77
    1,4-dioxane 48.62
    methyl acetate 14.52
    THF 91.35
    2-butanone 18.96
    n-pentanol 3.19
    sec-butanol 5.01
    n-hexane 0.05
    ethylene glycol 78.81
    NMP 127.05
    cyclohexane 0.18
    DMSO 464.35
    n-butyl acetate 1.2
    n-octanol 2.83
    chloroform 3.11
    n-propyl acetate 2.31
    acetic acid 149.65
    dichloromethane 4.09
    cyclohexanone 17.47
    propylene glycol 67.27
    isopropyl acetate 3.57
    DMAc 211.23
    2-ethoxyethanol 80.09
    isopentanol 3.27
    n-heptane 0.13
    ethyl formate 13.56
    1,2-dichloroethane 3.58
    n-hexanol 1.36
    2-methoxyethanol 289.32
    isobutyl acetate 0.7
    tetrachloromethane 0.38
    n-pentyl acetate 2.93
    transcutol 90.51
    n-heptanol 2.57
    ethylbenzene 0.28
    MIBK 3.89
    2-propoxyethanol 32.95
    tert-butanol 4.78
    MTBE 1.87
    2-butoxyethanol 20.73
    propionic acid 21.61
    o-xylene 0.58
    formic acid 294.02
    diethyl ether 5.16
    m-xylene 0.48
    p-xylene 0.28
    chlorobenzene 0.58
    dimethyl carbonate 28.0
    n-octane 0.11
    formamide 281.53
    cyclopentanone 44.48
    2-pentanone 12.91
    anisole 2.93
    cyclopentyl methyl ether 7.32
    gamma-butyrolactone 57.55
    1-methoxy-2-propanol 126.42
    pyridine 14.79
    3-pentanone 8.03
    furfural 46.96
    n-dodecane 0.09
    diethylene glycol 73.68
    diisopropyl ether 0.54
    tert-amyl alcohol 3.31
    acetylacetone 34.17
    n-hexadecane 0.1
    acetophenone 3.8
    methyl propionate 17.39
    isopentyl acetate 0.83
    trichloroethylene 6.88
    n-nonanol 2.87
    cyclohexanol 3.8
    benzyl alcohol 4.87
    2-ethylhexanol 0.59
    isooctanol 1.45
    dipropyl ether 2.24
    1,2-dichlorobenzene 0.58
    ethyl lactate 7.23
    propylene carbonate 10.58
    n-methylformamide 156.81
    2-pentanol 2.62
    n-pentane 0.11
    1-propoxy-2-propanol 13.91
    1-methoxy-2-propyl acetate 6.9
    2-(2-methoxypropoxy) propanol 17.17
    mesitylene 0.28
    ε-caprolactone 14.4
    p-cymene 0.2
    epichlorohydrin 44.39
    1,1,1-trichloroethane 0.86
    2-aminoethanol 76.96
    morpholine-4-carbaldehyde 177.86
    sulfolane 103.86
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 11.09
    n-hexyl acetate 3.51
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 34.26
    sec-butyl acetate 1.05
    tert-butyl acetate 3.32
    decalin 0.04
    glycerin 227.79
    diglyme 64.89
    acrylic acid 40.23
    isopropyl myristate 1.17
    n-butyric acid 18.35
    acetyl acetate 6.42
    di(2-ethylhexyl) phthalate 1.86
    ethyl propionate 3.06
    nitromethane 214.35
    1,2-diethoxyethane 9.46
    benzonitrile 1.83
    trioctyl phosphate 1.67
    1-bromopropane 0.95
    gamma-valerolactone 146.46
    n-decanol 1.96
    triethyl phosphate 1.07
    4-methyl-2-pentanol 1.01
    propionitrile 4.8
    vinylene carbonate 12.19
    1,1,2-trichlorotrifluoroethane 73.58
    DMS 4.64
    cumene 0.16
    2-octanol 1.32
    2-hexanone 2.84
    octyl acetate 2.47
    limonene 0.35
    1,2-dimethoxyethane 63.28
    ethyl orthosilicate 1.03
    tributyl phosphate 1.29
    diacetone alcohol 18.43
    N,N-dimethylaniline 2.05
    acrylonitrile 12.09
    aniline 3.81
    1,3-propanediol 78.61
    bromobenzene 0.38
    dibromomethane 1.49
    1,1,2,2-tetrachloroethane 5.8
    2-methyl-cyclohexyl acetate 1.02
    tetrabutyl urea 3.45
    diisobutyl methanol 0.46
    2-phenylethanol 2.19
    styrene 0.37
    dioctyl adipate 2.89
    dimethyl sulfate 45.62
    ethyl butyrate 1.56
    methyl lactate 51.44
    butyl lactate 5.61
    diethyl carbonate 1.04
    propanediol butyl ether 29.05
    triethyl orthoformate 1.83
    p-tert-butyltoluene 0.19
    methyl 4-tert-butylbenzoate 6.29
    morpholine 64.45
    tert-butylamine 0.88
    n-dodecanol 1.33
    dimethoxymethane 163.32
    ethylene carbonate 8.47
    cyrene 30.93
    2-ethoxyethyl acetate 9.15
    2-ethylhexyl acetate 0.55
    1,2,4-trichlorobenzene 0.88
    4-methylpyridine 6.27
    dibutyl ether 1.82
    2,6-dimethyl-4-heptanol 0.46
    DEF 29.76
    dimethyl isosorbide 21.01
    tetrachloroethylene 3.84
    eugenol 8.58
    triacetin 9.37
    span 80 15.22
    1,4-butanediol 20.44
    1,1-dichloroethane 1.41
    2-methyl-1-pentanol 1.46
    methyl formate 114.09
    2-methyl-1-butanol 3.16
    n-decane 0.17
    butyronitrile 3.44
    3,7-dimethyl-1-octanol 1.27
    1-chlorooctane 0.57
    1-chlorotetradecane 0.23
    n-nonane 0.15
    undecane 0.12
    tert-butylcyclohexane 0.02
    cyclooctane 0.09
    cyclopentanol 8.14
    tetrahydropyran 11.29
    tert-amyl methyl ether 2.21
    2,5,8-trioxanonane 47.02
    1-hexene 0.19
    2-isopropoxyethanol 21.13
    2,2,2-trifluoroethanol 47.23
    methyl butyrate 4.34

    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