Betavulgaroside IV

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  • Identifiers

    CAS number
    168010-06-8

    Molecular formula
    C41H62O15

    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)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@@H]([C@@H](C(=O)O)O)OCC(=O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 47.22%
    Woody 35.44%
    Balsamic 29.96%
    Spicy 29.18%
    Dry 28.71%
    Cooling 27.47%
    Amber 27.02%
    Cedar 23.68%
    Musk 23.39%
    Mint 22.04%

     

    Flavor
    Bitter 50.98%
    Odorless 40.79%
    Bland 29.37%
    Sweet-like 24.58%
    Mild 22.15%
    Cedarleaf 20.63%
    Sandalwood 20.4%
    Ripe apricot 20.07%
    Clary 20.04%
    Fir 19.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    0.32 (strong acid)

    Molecular weight
    794.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    750°C

    Flash point

    • 309.59 ˚C est.

  • Synonyms

    • Betavulgaroside IV
    • 168010-06-8
    • (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
    • alpha-D-Glucopyranosiduronic acid,(3alpha)-17-carboxy-28-norolean-12-en-3-yl 3-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl)-
    • (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-4-((1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy)-3,5-dihydroxyoxane-2-carboxylic acid
    • RefChem:119551
    • beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-12-en-3-yl 3-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl]-
    • SCHEMBL29726756
    • DTXSID40937427
    • CHEBI:176321
    • 28-Hydroxy-28-oxoolean-12-en-3beta-yl 3-O-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl]-beta-D-glucopyranosiduronic acid
    • 168010-06-8

  • Applications

    Betavulgaroside IV (CAS 168010-06-8) is a natural glycoside that is commonly evaluated for use as an intermediate in organic synthesis and as a fragrance-related precursor; in cosmetics and personal care, it may be incorporated as a plant-derived component in formulations under formulation controls; in household products, it can serve as a surfactant or stabilizing agent based on glycoside chemistry; in pharmaceutical research, it may function as a chemical building block or a reference standard in laboratory studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.9
    methanol 15.3
    isopropanol 0.87
    water 0.03
    ethyl acetate 0.83
    n-propanol 1.48
    acetone 4.74
    n-butanol 0.52
    acetonitrile 0.9
    DMF 39.4
    toluene 0.28
    isobutanol 0.5
    1,4-dioxane 5.98
    methyl acetate 1.61
    THF 12.73
    2-butanone 2.2
    n-pentanol 0.49
    sec-butanol 0.46
    n-hexane 0.02
    ethylene glycol 3.3
    NMP 26.21
    cyclohexane 0.03
    DMSO 37.08
    n-butyl acetate 0.39
    n-octanol 0.34
    chloroform 1.28
    n-propyl acetate 0.55
    acetic acid 12.48
    dichloromethane 1.41
    cyclohexanone 2.09
    propylene glycol 4.04
    isopropyl acetate 0.46
    DMAc 26.09
    2-ethoxyethanol 6.39
    isopentanol 0.28
    n-heptane 0.02
    ethyl formate 1.3
    1,2-dichloroethane 0.86
    n-hexanol 0.31
    2-methoxyethanol 15.81
    isobutyl acetate 0.26
    tetrachloromethane 0.17
    n-pentyl acetate 0.68
    transcutol 7.7
    n-heptanol 0.42
    ethylbenzene 0.11
    MIBK 0.57
    2-propoxyethanol 5.89
    tert-butanol 0.54
    MTBE 0.37
    2-butoxyethanol 3.26
    propionic acid 1.86
    o-xylene 0.18
    formic acid 14.5
    diethyl ether 0.61
    m-xylene 0.18
    p-xylene 0.15
    chlorobenzene 0.24
    dimethyl carbonate 2.76
    n-octane 0.01
    formamide 13.33
    cyclopentanone 6.15
    2-pentanone 1.17
    anisole 0.61
    cyclopentyl methyl ether 1.28
    gamma-butyrolactone 8.02
    1-methoxy-2-propanol 8.15
    pyridine 2.92
    3-pentanone 1.05
    furfural 6.77
    n-dodecane 0.01
    diethylene glycol 8.09
    diisopropyl ether 0.1
    tert-amyl alcohol 0.38
    acetylacetone 3.06
    n-hexadecane 0.01
    acetophenone 0.92
    methyl propionate 1.77
    isopentyl acetate 0.3
    trichloroethylene 2.19
    n-nonanol 0.34
    cyclohexanol 0.31
    benzyl alcohol 0.92
    2-ethylhexanol 0.12
    isooctanol 0.25
    dipropyl ether 0.36
    1,2-dichlorobenzene 0.24
    ethyl lactate 1.0
    propylene carbonate 1.69
    n-methylformamide 12.84
    2-pentanol 0.22
    n-pentane 0.02
    1-propoxy-2-propanol 2.43
    1-methoxy-2-propyl acetate 1.62
    2-(2-methoxypropoxy) propanol 2.34
    mesitylene 0.1
    ε-caprolactone 1.89
    p-cymene 0.07
    epichlorohydrin 6.85
    1,1,1-trichloroethane 0.34
    2-aminoethanol 4.52
    morpholine-4-carbaldehyde 22.78
    sulfolane 17.71
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.68
    n-hexyl acetate 0.69
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.37
    sec-butyl acetate 0.25
    tert-butyl acetate 0.58
    decalin 0.01
    glycerin 10.01
    diglyme 6.91
    acrylic acid 3.59
    isopropyl myristate 0.16
    n-butyric acid 1.13
    acetyl acetate 0.89
    di(2-ethylhexyl) phthalate 0.42
    ethyl propionate 0.5
    nitromethane 16.61
    1,2-diethoxyethane 1.18
    benzonitrile 0.44
    trioctyl phosphate 0.24
    1-bromopropane 0.22
    gamma-valerolactone 16.14
    n-decanol 0.18
    triethyl phosphate 0.26
    4-methyl-2-pentanol 0.13
    propionitrile 0.55
    vinylene carbonate 1.97
    1,1,2-trichlorotrifluoroethane 10.96
    DMS 1.07
    cumene 0.07
    2-octanol 0.21
    2-hexanone 0.7
    octyl acetate 0.32
    limonene 0.09
    1,2-dimethoxyethane 6.83
    ethyl orthosilicate 0.24
    tributyl phosphate 0.2
    diacetone alcohol 1.98
    N,N-dimethylaniline 0.57
    acrylonitrile 1.37
    aniline 0.56
    1,3-propanediol 3.48
    bromobenzene 0.19
    dibromomethane 0.54
    1,1,2,2-tetrachloroethane 1.65
    2-methyl-cyclohexyl acetate 0.35
    tetrabutyl urea 0.48
    diisobutyl methanol 0.07
    2-phenylethanol 0.67
    styrene 0.13
    dioctyl adipate 0.41
    dimethyl sulfate 6.46
    ethyl butyrate 0.36
    methyl lactate 3.67
    butyl lactate 1.08
    diethyl carbonate 0.22
    propanediol butyl ether 3.76
    triethyl orthoformate 0.41
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 1.48
    morpholine 7.03
    tert-butylamine 0.14
    n-dodecanol 0.1
    dimethoxymethane 14.9
    ethylene carbonate 1.18
    cyrene 5.54
    2-ethoxyethyl acetate 1.99
    2-ethylhexyl acetate 0.22
    1,2,4-trichlorobenzene 0.41
    4-methylpyridine 1.25
    dibutyl ether 0.19
    2,6-dimethyl-4-heptanol 0.07
    DEF 2.28
    dimethyl isosorbide 4.1
    tetrachloroethylene 1.34
    eugenol 1.73
    triacetin 1.68
    span 80 2.05
    1,4-butanediol 1.49
    1,1-dichloroethane 0.4
    2-methyl-1-pentanol 0.26
    methyl formate 10.36
    2-methyl-1-butanol 0.31
    n-decane 0.02
    butyronitrile 0.32
    3,7-dimethyl-1-octanol 0.17
    1-chlorooctane 0.09
    1-chlorotetradecane 0.02
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.84
    tetrahydropyran 1.39
    tert-amyl methyl ether 0.33
    2,5,8-trioxanonane 4.01
    1-hexene 0.07
    2-isopropoxyethanol 2.42
    2,2,2-trifluoroethanol 3.33
    methyl butyrate 0.69

    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