Betavulgaroside II

Overview IFRA Request a quote

  • Identifiers

    CAS number
    168010-05-7

    Molecular formula
    C41H60O15

    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]7[C@@H]([C@H](O6)C(=O)O)O[C@]([C@H](O7)OCC(=O)O)(C(=O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 44.94%
    Woody 35.69%
    Spicy 31.03%
    Dry 29.54%
    Balsamic 28.5%
    Amber 26.89%
    Cooling 24.68%
    Cedar 23.87%
    Musk 22.96%
    Clean 20.54%

     

    Flavor
    Bitter 57.7%
    Odorless 32.91%
    Bland 26.14%
    Sweet-like 23.46%
    Cedarleaf 21.45%
    Ripe apricot 20.89%
    Red fruit 20.42%
    Sandalwood 20.39%
    Patchouli 20.38%
    Parsley 20.2%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    0.24 (strong acid)

    Molecular weight
    792.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    682°C

    Flash point

    • 292.48 ˚C est.

  • Synonyms

    • Betavulgaroside II
    • 168010-05-7
    • beta-D-Glucopyranosiduronic acid,(3beta)-17-carboxy-28-norolean-12-en-3-yl 3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-
    • RefChem:119550
    • achyranthoside IV
    • DTXSID101316051
    • (2S,3R,4aS,5S,7R,8R,8aR)-7-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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-dihydroxyhexahydro-5H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
    • 168010-05-7

  • Applications

    Betavulgaroside II (CAS 168010-05-7) is a natural glycoside saponin. Potential applications include: (1) acting as a mild surfactant or emulsifier in cleaning and personal care formulations; (2) serving as an intermediate or starting material for the synthesis of other glycosides or specialized derivatives in pharmaceutical and fine chemical manufacturing; (3) being explored as a plant-derived cosmetic ingredient for skin-care formulations; and (4) studied in agricultural research as a natural lead compound for plant-protection formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.66
    methanol 11.81
    isopropanol 0.57
    water 0.01
    ethyl acetate 0.75
    n-propanol 1.09
    acetone 2.54
    n-butanol 0.51
    acetonitrile 0.57
    DMF 29.69
    toluene 0.23
    isobutanol 0.42
    1,4-dioxane 4.8
    methyl acetate 1.3
    THF 8.72
    2-butanone 1.7
    n-pentanol 0.37
    sec-butanol 0.35
    n-hexane 0.01
    ethylene glycol 2.01
    NMP 24.13
    cyclohexane 0.02
    DMSO 22.4
    n-butyl acetate 0.36
    n-octanol 0.26
    chloroform 1.5
    n-propyl acetate 0.45
    acetic acid 9.33
    dichloromethane 1.49
    cyclohexanone 2.04
    propylene glycol 2.89
    isopropyl acetate 0.43
    DMAc 20.36
    2-ethoxyethanol 5.21
    isopentanol 0.28
    n-heptane 0.01
    ethyl formate 1.28
    1,2-dichloroethane 0.77
    n-hexanol 0.25
    2-methoxyethanol 13.62
    isobutyl acetate 0.22
    tetrachloromethane 0.17
    n-pentyl acetate 0.66
    transcutol 6.37
    n-heptanol 0.35
    ethylbenzene 0.09
    MIBK 0.5
    2-propoxyethanol 5.18
    tert-butanol 0.4
    MTBE 0.3
    2-butoxyethanol 3.21
    propionic acid 1.69
    o-xylene 0.17
    formic acid 11.44
    diethyl ether 0.43
    m-xylene 0.16
    p-xylene 0.11
    chlorobenzene 0.24
    dimethyl carbonate 2.46
    n-octane 0.01
    formamide 10.05
    cyclopentanone 5.18
    2-pentanone 0.98
    anisole 0.51
    cyclopentyl methyl ether 1.04
    gamma-butyrolactone 7.29
    1-methoxy-2-propanol 6.91
    pyridine 2.41
    3-pentanone 0.85
    furfural 7.16
    n-dodecane 0.0
    diethylene glycol 6.33
    diisopropyl ether 0.07
    tert-amyl alcohol 0.34
    acetylacetone 2.57
    n-hexadecane 0.0
    acetophenone 0.82
    methyl propionate 1.52
    isopentyl acetate 0.31
    trichloroethylene 2.33
    n-nonanol 0.27
    cyclohexanol 0.31
    benzyl alcohol 0.79
    2-ethylhexanol 0.11
    isooctanol 0.22
    dipropyl ether 0.26
    1,2-dichlorobenzene 0.26
    ethyl lactate 0.97
    propylene carbonate 1.83
    n-methylformamide 11.1
    2-pentanol 0.19
    n-pentane 0.01
    1-propoxy-2-propanol 2.23
    1-methoxy-2-propyl acetate 1.65
    2-(2-methoxypropoxy) propanol 2.18
    mesitylene 0.08
    ε-caprolactone 2.13
    p-cymene 0.06
    epichlorohydrin 6.38
    1,1,1-trichloroethane 0.35
    2-aminoethanol 3.35
    morpholine-4-carbaldehyde 21.59
    sulfolane 16.03
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.4
    n-hexyl acetate 0.65
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.17
    sec-butyl acetate 0.23
    tert-butyl acetate 0.56
    decalin 0.01
    glycerin 8.58
    diglyme 6.92
    acrylic acid 3.36
    isopropyl myristate 0.14
    n-butyric acid 1.33
    acetyl acetate 0.81
    di(2-ethylhexyl) phthalate 0.4
    ethyl propionate 0.47
    nitromethane 14.38
    1,2-diethoxyethane 0.9
    benzonitrile 0.38
    trioctyl phosphate 0.23
    1-bromopropane 0.18
    gamma-valerolactone 16.65
    n-decanol 0.14
    triethyl phosphate 0.27
    4-methyl-2-pentanol 0.11
    propionitrile 0.43
    vinylene carbonate 2.14
    1,1,2-trichlorotrifluoroethane 12.3
    DMS 0.95
    cumene 0.06
    2-octanol 0.16
    2-hexanone 0.53
    octyl acetate 0.28
    limonene 0.08
    1,2-dimethoxyethane 6.25
    ethyl orthosilicate 0.24
    tributyl phosphate 0.19
    diacetone alcohol 1.81
    N,N-dimethylaniline 0.48
    acrylonitrile 1.13
    aniline 0.53
    1,3-propanediol 3.06
    bromobenzene 0.19
    dibromomethane 0.5
    1,1,2,2-tetrachloroethane 1.81
    2-methyl-cyclohexyl acetate 0.35
    tetrabutyl urea 0.44
    diisobutyl methanol 0.06
    2-phenylethanol 0.6
    styrene 0.1
    dioctyl adipate 0.38
    dimethyl sulfate 6.07
    ethyl butyrate 0.36
    methyl lactate 3.72
    butyl lactate 1.12
    diethyl carbonate 0.23
    propanediol butyl ether 3.41
    triethyl orthoformate 0.42
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 1.43
    morpholine 5.65
    tert-butylamine 0.1
    n-dodecanol 0.07
    dimethoxymethane 11.84
    ethylene carbonate 1.29
    cyrene 5.28
    2-ethoxyethyl acetate 1.99
    2-ethylhexyl acetate 0.23
    1,2,4-trichlorobenzene 0.46
    4-methylpyridine 1.16
    dibutyl ether 0.14
    2,6-dimethyl-4-heptanol 0.06
    DEF 2.19
    dimethyl isosorbide 3.82
    tetrachloroethylene 1.39
    eugenol 1.63
    triacetin 1.65
    span 80 1.96
    1,4-butanediol 1.07
    1,1-dichloroethane 0.36
    2-methyl-1-pentanol 0.22
    methyl formate 9.19
    2-methyl-1-butanol 0.32
    n-decane 0.01
    butyronitrile 0.28
    3,7-dimethyl-1-octanol 0.15
    1-chlorooctane 0.06
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.68
    tetrahydropyran 1.08
    tert-amyl methyl ether 0.29
    2,5,8-trioxanonane 3.99
    1-hexene 0.04
    2-isopropoxyethanol 1.94
    2,2,2-trifluoroethanol 2.88
    methyl butyrate 0.68

    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