Decaffeoylverbascoside

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  • Identifiers

    CAS number
    61548-34-3

    Molecular formula
    C20H30O12

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 73.53%
    Sweet 31.81%
    Vanilla 30.93%
    Milky 21.68%
    Savory 21.43%
    Phenolic 18.71%
    Creamy 18.61%
    Smoky 18.49%
    Bitter 17.37%
    Alcoholic 17.33%

     

    Flavor
    Bitter 53.62%
    Sweet 52.0%
    Odorless 45.85%
    Sweet-like 31.82%
    Bland 25.85%
    Fatty 24.7%
    Very slight 21.8%
    Cauliflower 21.68%
    Soup 20.79%
    Mentholic 20.71%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.9

    pKa est.
    6.39 (neutral)

    Molecular weight
    462.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3327°C

    Flash point

    • 252.37 ˚C est.

  • Synonyms

    • 61548-34-3
    • Decaffeoylverbascoside
    • DTXSID701314477
    • RefChem:919726
    • DTXCID301744274
    • Verbasoside
    • Decaffeoylacteoside
    • (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
    • Decaffeoyl acteoside
    • beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-
    • 2-(3,4-dihydroxyphenyl)-ethyl 3-O-(alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside
    • isoverbasoside
    • decaffeoyl-verbascoside
    • (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol
    • MEGxp0_001336
    • orb1297061
    • CHEMBL1779146
    • SCHEMBL29386429
    • SCHEMBL29545392
    • ACon1_001896
    • CHEBI:165238
    • HY-N8764
    • MSK173794
    • AKOS040762483
    • EBC-617539
    • FS-8153
    • NCGC00180027-01
    • DA-68565
    • CS-0149033
    • NS00097618
    • D85062
    • |A-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-|A-L-mannopyranosyl)-
    • 2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
    • (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
    • VerbasosideDecaffeoylverbascoside; 2-(3,4-dihydroxyphenyl)-ethyl 3-O-(alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside; beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-
    • 61548-34-3

  • Applications

    Decaffeoylverbascoside (CAS 61548-34-3) is typically encountered as a precursor and intermediate in the synthesis of phenylpropanoid glycosides and related natural products; in cosmetics and personal care it is evaluated as an antioxidant additive and formulation stabilizer; in food processing contexts it is studied as a natural antioxidant for product protection; in industrial manufacturing it can serve as a chemical building block for derivatized glycosides; in coatings and inks it may function as a functional additive or stabilizer in formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.31
    methanol 40.38
    isopropanol 2.91
    water 22.53
    ethyl acetate 1.42
    n-propanol 5.19
    acetone 4.95
    n-butanol 4.13
    acetonitrile 1.52
    DMF 63.33
    toluene 0.48
    isobutanol 1.35
    1,4-dioxane 9.58
    methyl acetate 1.37
    THF 12.78
    2-butanone 2.31
    n-pentanol 1.25
    sec-butanol 2.0
    n-hexane 0.03
    ethylene glycol 53.34
    NMP 54.45
    cyclohexane 0.19
    DMSO 346.48
    n-butyl acetate 0.27
    n-octanol 1.38
    chloroform 0.29
    n-propyl acetate 0.31
    acetic acid 43.99
    dichloromethane 0.45
    cyclohexanone 4.78
    propylene glycol 30.71
    isopropyl acetate 0.78
    DMAc 51.49
    2-ethoxyethanol 23.88
    isopentanol 1.53
    n-heptane 0.15
    ethyl formate 2.14
    1,2-dichloroethane 0.65
    n-hexanol 0.94
    2-methoxyethanol 86.53
    isobutyl acetate 0.12
    tetrachloromethane 0.13
    n-pentyl acetate 0.81
    transcutol 30.65
    n-heptanol 1.67
    ethylbenzene 0.14
    MIBK 0.93
    2-propoxyethanol 10.66
    tert-butanol 1.5
    MTBE 0.48
    2-butoxyethanol 8.28
    propionic acid 5.77
    o-xylene 0.41
    formic acid 179.45
    diethyl ether 1.37
    m-xylene 0.32
    p-xylene 0.12
    chlorobenzene 0.13
    dimethyl carbonate 4.75
    n-octane 0.11
    formamide 128.2
    cyclopentanone 8.13
    2-pentanone 2.38
    anisole 0.55
    cyclopentyl methyl ether 3.25
    gamma-butyrolactone 10.08
    1-methoxy-2-propanol 35.45
    pyridine 3.15
    3-pentanone 1.63
    furfural 11.33
    n-dodecane 0.06
    diethylene glycol 31.99
    diisopropyl ether 0.24
    tert-amyl alcohol 1.49
    acetylacetone 5.65
    n-hexadecane 0.07
    acetophenone 0.97
    methyl propionate 3.07
    isopentyl acetate 0.25
    trichloroethylene 0.92
    n-nonanol 1.37
    cyclohexanol 3.03
    benzyl alcohol 1.61
    2-ethylhexanol 0.41
    isooctanol 0.94
    dipropyl ether 0.8
    1,2-dichlorobenzene 0.14
    ethyl lactate 2.02
    propylene carbonate 2.34
    n-methylformamide 29.53
    2-pentanol 1.45
    n-pentane 0.09
    1-propoxy-2-propanol 4.93
    1-methoxy-2-propyl acetate 2.06
    2-(2-methoxypropoxy) propanol 6.55
    mesitylene 0.2
    ε-caprolactone 4.42
    p-cymene 0.17
    epichlorohydrin 6.45
    1,1,1-trichloroethane 0.14
    2-aminoethanol 39.56
    morpholine-4-carbaldehyde 49.06
    sulfolane 42.89
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 3.09
    n-hexyl acetate 1.06
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 12.33
    sec-butyl acetate 0.2
    tert-butyl acetate 0.84
    decalin 0.04
    glycerin 105.46
    diglyme 19.39
    acrylic acid 11.84
    isopropyl myristate 0.37
    n-butyric acid 5.21
    acetyl acetate 1.35
    di(2-ethylhexyl) phthalate 0.8
    ethyl propionate 0.5
    nitromethane 34.78
    1,2-diethoxyethane 2.32
    benzonitrile 0.45
    trioctyl phosphate 0.69
    1-bromopropane 0.23
    gamma-valerolactone 28.62
    n-decanol 0.93
    triethyl phosphate 0.52
    4-methyl-2-pentanol 0.52
    propionitrile 0.7
    vinylene carbonate 2.59
    1,1,2-trichlorotrifluoroethane 20.46
    DMS 1.28
    cumene 0.09
    2-octanol 0.81
    2-hexanone 0.49
    octyl acetate 0.75
    limonene 0.32
    1,2-dimethoxyethane 10.36
    ethyl orthosilicate 0.5
    tributyl phosphate 0.47
    diacetone alcohol 5.53
    N,N-dimethylaniline 0.61
    acrylonitrile 1.59
    aniline 1.61
    1,3-propanediol 41.23
    bromobenzene 0.09
    dibromomethane 0.24
    1,1,2,2-tetrachloroethane 0.95
    2-methyl-cyclohexyl acetate 0.4
    tetrabutyl urea 1.19
    diisobutyl methanol 0.31
    2-phenylethanol 1.05
    styrene 0.14
    dioctyl adipate 0.87
    dimethyl sulfate 13.34
    ethyl butyrate 0.4
    methyl lactate 13.61
    butyl lactate 2.08
    diethyl carbonate 0.28
    propanediol butyl ether 11.41
    triethyl orthoformate 0.63
    p-tert-butyltoluene 0.18
    methyl 4-tert-butylbenzoate 2.86
    morpholine 16.83
    tert-butylamine 0.38
    n-dodecanol 0.62
    dimethoxymethane 24.35
    ethylene carbonate 1.9
    cyrene 11.04
    2-ethoxyethyl acetate 2.4
    2-ethylhexyl acetate 0.19
    1,2,4-trichlorobenzene 0.26
    4-methylpyridine 1.5
    dibutyl ether 0.59
    2,6-dimethyl-4-heptanol 0.31
    DEF 7.84
    dimethyl isosorbide 7.79
    tetrachloroethylene 0.96
    eugenol 3.46
    triacetin 2.84
    span 80 6.56
    1,4-butanediol 9.34
    1,1-dichloroethane 0.19
    2-methyl-1-pentanol 0.62
    methyl formate 17.39
    2-methyl-1-butanol 1.58
    n-decane 0.13
    butyronitrile 0.71
    3,7-dimethyl-1-octanol 0.62
    1-chlorooctane 0.31
    1-chlorotetradecane 0.11
    n-nonane 0.12
    undecane 0.09
    tert-butylcyclohexane 0.02
    cyclooctane 0.12
    cyclopentanol 3.89
    tetrahydropyran 3.12
    tert-amyl methyl ether 0.82
    2,5,8-trioxanonane 15.44
    1-hexene 0.08
    2-isopropoxyethanol 6.01
    2,2,2-trifluoroethanol 17.94
    methyl butyrate 0.7

    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