Betavulgaroside I

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  • Identifiers

    CAS number
    158511-55-8

    Molecular formula
    C47H70O20

    SMILES
    C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)OC7[C@@H]([C@@H]8[C@@H]([C@H](O7)C(=O)O)O[C@]([C@H](O8)OCC(=O)O)(C(=O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 55.03%
    Woody 30.2%
    Spicy 28.38%
    Cooling 25.42%
    Dry 24.35%
    Balsamic 23.52%
    Amber 22.83%
    Sweet 20.97%
    Mint 19.94%
    Clean 19.68%

     

    Flavor
    Bitter 66.35%
    Odorless 32.68%
    Bland 28.62%
    Sweet-like 25.89%
    Cedarleaf 21.74%
    Fatty 21.54%
    Ripe apricot 20.51%
    Sandalwood 20.19%
    Parsley 20.18%
    Patchouli 20.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    0.4 (strong acid)

    Molecular weight
    955.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1575°C

    Flash point

    • 271.23 ˚C est.

  • Synonyms

    • Betavulgaroside I
    • 158511-55-8
    • beta-D-Glucopyranosiduronic acid,(3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-
    • 7-((4,4,6a,6b,11,11,14b-heptamethyl-8a-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano(3,4-b)(1,4)dioxine-3,5-dicarboxylate
    • 7-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylate
    • RefChem:119549
    • Achyranthoside B
    • 158511-55-8

  • Applications

    Betavulgaroside I (CAS 158511-55-8) is a natural glycoside that can be isolated or synthesized and is often used as a building block for glycoside synthesis and natural product derivatives. In industry and research, it is viewed as an intermediate in the synthesis of complex glycosides or as a tool for glycoside chemistry studies. Practical applications focus on: pharmaceuticals and medicinal chemistry as a building block for glycoside-based compounds; cosmetics and personal care as a precursor or component in formulations for fragrance and skin-care derivatives; flavors and fragrances as a precursor for aroma or flavor systems or used in analytical frameworks; analytical science and method development as a reference standard or test material for glycoside identification; and natural product research and development for synthesis and modification of glycosides.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.36
    methanol 20.01
    isopropanol 0.93
    water 0.03
    ethyl acetate 1.38
    n-propanol 1.69
    acetone 3.75
    n-butanol 0.8
    acetonitrile 0.96
    DMF 47.04
    toluene 0.33
    isobutanol 0.63
    1,4-dioxane 7.01
    methyl acetate 2.29
    THF 12.63
    2-butanone 2.6
    n-pentanol 0.5
    sec-butanol 0.59
    n-hexane 0.01
    ethylene glycol 4.01
    NMP 41.35
    cyclohexane 0.02
    DMSO 36.91
    n-butyl acetate 0.55
    n-octanol 0.38
    chloroform 2.78
    n-propyl acetate 0.67
    acetic acid 19.62
    dichloromethane 2.73
    cyclohexanone 3.23
    propylene glycol 5.24
    isopropyl acetate 0.74
    DMAc 33.45
    2-ethoxyethanol 7.57
    isopentanol 0.43
    n-heptane 0.02
    ethyl formate 2.24
    1,2-dichloroethane 1.38
    n-hexanol 0.34
    2-methoxyethanol 21.73
    isobutyl acetate 0.31
    tetrachloromethane 0.31
    n-pentyl acetate 0.9
    transcutol 9.87
    n-heptanol 0.48
    ethylbenzene 0.11
    MIBK 0.71
    2-propoxyethanol 7.24
    tert-butanol 0.67
    MTBE 0.45
    2-butoxyethanol 4.52
    propionic acid 3.23
    o-xylene 0.24
    formic acid 21.85
    diethyl ether 0.66
    m-xylene 0.21
    p-xylene 0.14
    chlorobenzene 0.39
    dimethyl carbonate 4.5
    n-octane 0.01
    formamide 18.42
    cyclopentanone 7.89
    2-pentanone 1.53
    anisole 0.73
    cyclopentyl methyl ether 1.57
    gamma-butyrolactone 12.09
    1-methoxy-2-propanol 11.1
    pyridine 3.62
    3-pentanone 1.33
    furfural 12.03
    n-dodecane 0.01
    diethylene glycol 9.86
    diisopropyl ether 0.11
    tert-amyl alcohol 0.54
    acetylacetone 4.24
    n-hexadecane 0.01
    acetophenone 1.19
    methyl propionate 2.69
    isopentyl acetate 0.45
    trichloroethylene 4.25
    n-nonanol 0.39
    cyclohexanol 0.5
    benzyl alcohol 1.13
    2-ethylhexanol 0.15
    isooctanol 0.3
    dipropyl ether 0.39
    1,2-dichlorobenzene 0.43
    ethyl lactate 1.62
    propylene carbonate 3.4
    n-methylformamide 18.66
    2-pentanol 0.31
    n-pentane 0.02
    1-propoxy-2-propanol 3.22
    1-methoxy-2-propyl acetate 2.52
    2-(2-methoxypropoxy) propanol 3.32
    mesitylene 0.11
    ε-caprolactone 3.54
    p-cymene 0.09
    epichlorohydrin 10.12
    1,1,1-trichloroethane 0.68
    2-aminoethanol 5.89
    morpholine-4-carbaldehyde 34.22
    sulfolane 26.82
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.13
    n-hexyl acetate 0.93
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.73
    sec-butyl acetate 0.35
    tert-butyl acetate 0.84
    decalin 0.01
    glycerin 15.97
    diglyme 10.3
    acrylic acid 6.79
    isopropyl myristate 0.2
    n-butyric acid 2.58
    acetyl acetate 1.58
    di(2-ethylhexyl) phthalate 0.55
    ethyl propionate 0.75
    nitromethane 27.18
    1,2-diethoxyethane 1.31
    benzonitrile 0.59
    trioctyl phosphate 0.34
    1-bromopropane 0.3
    gamma-valerolactone 26.43
    n-decanol 0.21
    triethyl phosphate 0.42
    4-methyl-2-pentanol 0.18
    propionitrile 0.73
    vinylene carbonate 4.05
    1,1,2-trichlorotrifluoroethane 21.9
    DMS 1.5
    cumene 0.07
    2-octanol 0.23
    2-hexanone 0.71
    octyl acetate 0.41
    limonene 0.12
    1,2-dimethoxyethane 8.66
    ethyl orthosilicate 0.37
    tributyl phosphate 0.28
    diacetone alcohol 2.86
    N,N-dimethylaniline 0.64
    acrylonitrile 1.97
    aniline 0.84
    1,3-propanediol 5.18
    bromobenzene 0.29
    dibromomethane 0.9
    1,1,2,2-tetrachloroethane 3.35
    2-methyl-cyclohexyl acetate 0.5
    tetrabutyl urea 0.63
    diisobutyl methanol 0.09
    2-phenylethanol 0.82
    styrene 0.14
    dioctyl adipate 0.57
    dimethyl sulfate 11.14
    ethyl butyrate 0.54
    methyl lactate 7.12
    butyl lactate 1.64
    diethyl carbonate 0.38
    propanediol butyl ether 4.97
    triethyl orthoformate 0.62
    p-tert-butyltoluene 0.09
    methyl 4-tert-butylbenzoate 2.02
    morpholine 8.63
    tert-butylamine 0.16
    n-dodecanol 0.11
    dimethoxymethane 18.06
    ethylene carbonate 2.42
    cyrene 7.66
    2-ethoxyethyl acetate 2.8
    2-ethylhexyl acetate 0.32
    1,2,4-trichlorobenzene 0.76
    4-methylpyridine 1.74
    dibutyl ether 0.2
    2,6-dimethyl-4-heptanol 0.09
    DEF 3.68
    dimethyl isosorbide 5.57
    tetrachloroethylene 2.44
    eugenol 2.3
    triacetin 2.6
    span 80 3.1
    1,4-butanediol 1.64
    1,1-dichloroethane 0.69
    2-methyl-1-pentanol 0.3
    methyl formate 15.61
    2-methyl-1-butanol 0.48
    n-decane 0.01
    butyronitrile 0.46
    3,7-dimethyl-1-octanol 0.2
    1-chlorooctane 0.09
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.12
    tetrahydropyran 1.64
    tert-amyl methyl ether 0.44
    2,5,8-trioxanonane 6.16
    1-hexene 0.05
    2-isopropoxyethanol 2.72
    2,2,2-trifluoroethanol 6.6
    methyl butyrate 1.06

    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