Betavulgaroside VI

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  • Identifiers

    CAS number
    178535-50-7

    Molecular formula
    C47H72O21

    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)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@@H]([C@@H](C(=O)O)O)OCC(=O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 59.95%
    Cooling 27.86%
    Woody 26.09%
    Spicy 24.16%
    Sweet 22.39%
    Balsamic 21.99%
    Dry 21.5%
    Mint 21.42%
    Amber 20.62%
    Warm 18.9%

     

    Flavor
    Bitter 60.84%
    Odorless 40.56%
    Bland 31.21%
    Sweet-like 27.52%
    Very mild 21.49%
    Fatty 21.22%
    Cedarleaf 20.91%
    Sandalwood 20.12%
    Mild 19.85%
    Ripe apricot 19.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    0.57 (strong acid)

    Molecular weight
    973.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    2550°C

    Flash point

    • 300.32 ˚C est.

  • Synonyms

    • Betavulgaroside VI
    • 178535-50-7
    • RefChem:119553
    • DTXSID501316053
    • 1-O-[3beta-({3-O-[(1S,2S)-2-Carboxy-1-(carboxymethoxy)-2-hydroxyethyl]-beta-D-glucopyranuronosyl}oxy)-23-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose
    • 178535-50-7

  • Applications

    Betavulgaroside VI (CAS 178535-50-7) is a natural glycoside commonly considered as an intermediate or starting material in chemical synthesis; in practice, it is often evaluated for industrial applications such as fragrance/odorant ingredient in perfumery and cosmetics, cosmetic/personal care components acting as emulsifiers or surfactants, odor carriers in household cleaning formulations, additives for plastics and polymer systems (as stabilizers or minor modifiers), and as an intermediate in pharmaceutical or agrochemical synthesis, depending on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.9
    methanol 21.01
    isopropanol 0.92
    water 0.07
    ethyl acetate 0.86
    n-propanol 1.48
    acetone 3.99
    n-butanol 0.55
    acetonitrile 0.97
    DMF 41.44
    toluene 0.24
    isobutanol 0.49
    1,4-dioxane 5.5
    methyl acetate 1.72
    THF 10.11
    2-butanone 2.04
    n-pentanol 0.41
    sec-butanol 0.47
    n-hexane 0.02
    ethylene glycol 5.29
    NMP 30.73
    cyclohexane 0.03
    DMSO 42.0
    n-butyl acetate 0.32
    n-octanol 0.31
    chloroform 1.37
    n-propyl acetate 0.45
    acetic acid 17.03
    dichloromethane 1.53
    cyclohexanone 2.07
    propylene glycol 5.0
    isopropyl acetate 0.45
    DMAc 28.75
    2-ethoxyethanol 5.75
    isopentanol 0.28
    n-heptane 0.02
    ethyl formate 1.43
    1,2-dichloroethane 0.9
    n-hexanol 0.27
    2-methoxyethanol 16.49
    isobutyl acetate 0.2
    tetrachloromethane 0.2
    n-pentyl acetate 0.57
    transcutol 6.96
    n-heptanol 0.39
    ethylbenzene 0.09
    MIBK 0.47
    2-propoxyethanol 5.02
    tert-butanol 0.54
    MTBE 0.32
    2-butoxyethanol 3.05
    propionic acid 2.32
    o-xylene 0.17
    formic acid 24.1
    diethyl ether 0.56
    m-xylene 0.15
    p-xylene 0.11
    chlorobenzene 0.21
    dimethyl carbonate 3.34
    n-octane 0.01
    formamide 19.13
    cyclopentanone 5.77
    2-pentanone 1.05
    anisole 0.47
    cyclopentyl methyl ether 1.07
    gamma-butyrolactone 8.31
    1-methoxy-2-propanol 8.31
    pyridine 2.72
    3-pentanone 1.0
    furfural 7.22
    n-dodecane 0.01
    diethylene glycol 8.38
    diisopropyl ether 0.09
    tert-amyl alcohol 0.37
    acetylacetone 2.99
    n-hexadecane 0.01
    acetophenone 0.79
    methyl propionate 1.88
    isopentyl acetate 0.25
    trichloroethylene 2.23
    n-nonanol 0.31
    cyclohexanol 0.34
    benzyl alcohol 0.78
    2-ethylhexanol 0.1
    isooctanol 0.22
    dipropyl ether 0.31
    1,2-dichlorobenzene 0.22
    ethyl lactate 1.07
    propylene carbonate 1.84
    n-methylformamide 15.96
    2-pentanol 0.23
    n-pentane 0.02
    1-propoxy-2-propanol 2.04
    1-methoxy-2-propyl acetate 1.47
    2-(2-methoxypropoxy) propanol 2.19
    mesitylene 0.08
    ε-caprolactone 1.98
    p-cymene 0.06
    epichlorohydrin 6.32
    1,1,1-trichloroethane 0.35
    2-aminoethanol 5.45
    morpholine-4-carbaldehyde 23.3
    sulfolane 19.0
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.41
    n-hexyl acetate 0.6
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.09
    sec-butyl acetate 0.21
    tert-butyl acetate 0.5
    decalin 0.01
    glycerin 14.15
    diglyme 6.69
    acrylic acid 4.98
    isopropyl myristate 0.14
    n-butyric acid 1.42
    acetyl acetate 0.99
    di(2-ethylhexyl) phthalate 0.34
    ethyl propionate 0.46
    nitromethane 20.96
    1,2-diethoxyethane 0.97
    benzonitrile 0.4
    trioctyl phosphate 0.22
    1-bromopropane 0.21
    gamma-valerolactone 15.92
    n-decanol 0.17
    triethyl phosphate 0.25
    4-methyl-2-pentanol 0.12
    propionitrile 0.56
    vinylene carbonate 2.24
    1,1,2-trichlorotrifluoroethane 13.12
    DMS 1.05
    cumene 0.06
    2-octanol 0.19
    2-hexanone 0.53
    octyl acetate 0.29
    limonene 0.09
    1,2-dimethoxyethane 5.97
    ethyl orthosilicate 0.22
    tributyl phosphate 0.18
    diacetone alcohol 1.86
    N,N-dimethylaniline 0.46
    acrylonitrile 1.52
    aniline 0.57
    1,3-propanediol 4.17
    bromobenzene 0.16
    dibromomethane 0.56
    1,1,2,2-tetrachloroethane 1.78
    2-methyl-cyclohexyl acetate 0.28
    tetrabutyl urea 0.43
    diisobutyl methanol 0.06
    2-phenylethanol 0.57
    styrene 0.1
    dioctyl adipate 0.36
    dimethyl sulfate 7.95
    ethyl butyrate 0.31
    methyl lactate 4.87
    butyl lactate 1.02
    diethyl carbonate 0.21
    propanediol butyl ether 3.53
    triethyl orthoformate 0.37
    p-tert-butyltoluene 0.06
    methyl 4-tert-butylbenzoate 1.33
    morpholine 6.56
    tert-butylamine 0.13
    n-dodecanol 0.1
    dimethoxymethane 14.71
    ethylene carbonate 1.34
    cyrene 5.32
    2-ethoxyethyl acetate 1.77
    2-ethylhexyl acetate 0.18
    1,2,4-trichlorobenzene 0.37
    4-methylpyridine 1.16
    dibutyl ether 0.16
    2,6-dimethyl-4-heptanol 0.06
    DEF 2.46
    dimethyl isosorbide 3.5
    tetrachloroethylene 1.51
    eugenol 1.57
    triacetin 1.64
    span 80 2.02
    1,4-butanediol 1.57
    1,1-dichloroethane 0.41
    2-methyl-1-pentanol 0.21
    methyl formate 12.89
    2-methyl-1-butanol 0.3
    n-decane 0.02
    butyronitrile 0.31
    3,7-dimethyl-1-octanol 0.14
    1-chlorooctane 0.08
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.84
    tetrahydropyran 1.23
    tert-amyl methyl ether 0.3
    2,5,8-trioxanonane 4.03
    1-hexene 0.05
    2-isopropoxyethanol 2.03
    2,2,2-trifluoroethanol 5.35
    methyl butyrate 0.64

    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