Agavoside D

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  • Identifiers

    CAS number
    58546-18-2

    Molecular formula
    C56H90O27

    SMILES
    C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O)C)C)C)OC1

    Safety labels

  • Odor profile

    Fragrance
    Odorless 68.2%
    Sweet 29.81%
    Woody 23.5%
    Cooling 22.82%
    Spicy 19.32%
    Vanilla 18.47%
    Milky 18.24%
    Mint 17.88%
    Savory 16.7%
    Warm 15.81%

     

    Flavor
    Bitter 48.91%
    Sweet 44.01%
    Fatty 39.4%
    Odorless 34.74%
    Sweet-like 29.35%
    Metallic 22.02%
    Bland 21.94%
    Cauliflower 21.78%
    Alkaline 21.05%
    Mentholic 20.53%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -3.7

    pKa est.
    -2.42 (strong acid)

    Molecular weight
    1195.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3545°C

    Flash point

    • 88.02 ˚C est.

  • Synonyms

    • Agavoside D
    • 58546-18-2
    • Spirostan-12-one, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosyl)oxy)-, (3-beta,5-alpha,25R)-
    • RefChem:317499
    • Agavasaponin D
    • 58546-18-2

  • Applications

    Agavoside D, CAS 58546-18-2, is a plant-derived glycoside associated with agave-derived phytochemicals. In practice, it is commonly used as an analytical standard and reference material for isolation and identification of agavoside-type glycosides by LC-MS and NMR; it is also studied for potential bioactivities (e.g., antioxidant activity) and may be evaluated as a cosmetic or nutraceutical ingredient under appropriate regulatory controls. As a glycoside, it can serve as a synthetic or biosynthetic intermediate in the preparation of more complex natural products or derivatives, and it is considered in quality-control workflows for agave-derived materials and extracts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.77
    methanol 19.12
    isopropanol 0.53
    water 0.63
    ethyl acetate 1.94
    n-propanol 0.89
    acetone 4.35
    n-butanol 0.4
    acetonitrile 1.88
    DMF 47.49
    toluene 0.44
    isobutanol 0.34
    1,4-dioxane 8.36
    methyl acetate 2.59
    THF 11.79
    2-butanone 2.14
    n-pentanol 0.41
    sec-butanol 0.3
    n-hexane 0.01
    ethylene glycol 6.53
    NMP 49.63
    cyclohexane 0.03
    DMSO 60.26
    n-butyl acetate 0.93
    n-octanol 0.78
    chloroform 2.67
    n-propyl acetate 1.07
    acetic acid 33.13
    dichloromethane 3.02
    cyclohexanone 3.51
    propylene glycol 3.27
    isopropyl acetate 1.16
    DMAc 38.16
    2-ethoxyethanol 8.16
    isopentanol 0.23
    n-heptane 0.04
    ethyl formate 2.84
    1,2-dichloroethane 1.33
    n-hexanol 0.36
    2-methoxyethanol 18.65
    isobutyl acetate 0.56
    tetrachloromethane 0.35
    n-pentyl acetate 2.18
    transcutol 18.96
    n-heptanol 0.86
    ethylbenzene 0.17
    MIBK 0.82
    2-propoxyethanol 7.7
    tert-butanol 0.35
    MTBE 0.32
    2-butoxyethanol 7.08
    propionic acid 3.23
    o-xylene 0.33
    formic acid 68.23
    diethyl ether 0.6
    m-xylene 0.32
    p-xylene 0.24
    chlorobenzene 0.58
    dimethyl carbonate 8.58
    n-octane 0.03
    formamide 46.21
    cyclopentanone 8.75
    2-pentanone 1.43
    anisole 1.05
    cyclopentyl methyl ether 1.85
    gamma-butyrolactone 16.48
    1-methoxy-2-propanol 8.03
    pyridine 4.7
    3-pentanone 1.33
    furfural 26.13
    n-dodecane 0.02
    diethylene glycol 13.66
    diisopropyl ether 0.13
    tert-amyl alcohol 0.28
    acetylacetone 8.03
    n-hexadecane 0.03
    acetophenone 2.23
    methyl propionate 3.22
    isopentyl acetate 0.71
    trichloroethylene 4.96
    n-nonanol 0.83
    cyclohexanol 0.38
    benzyl alcohol 1.6
    2-ethylhexanol 0.21
    isooctanol 0.51
    dipropyl ether 0.61
    1,2-dichlorobenzene 0.75
    ethyl lactate 2.56
    propylene carbonate 6.21
    n-methylformamide 21.17
    2-pentanol 0.19
    n-pentane 0.02
    1-propoxy-2-propanol 3.82
    1-methoxy-2-propyl acetate 4.27
    2-(2-methoxypropoxy) propanol 5.17
    mesitylene 0.18
    ε-caprolactone 4.38
    p-cymene 0.2
    epichlorohydrin 10.97
    1,1,1-trichloroethane 0.66
    2-aminoethanol 4.96
    morpholine-4-carbaldehyde 51.05
    sulfolane 41.77
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.67
    n-hexyl acetate 2.1
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 8.38
    sec-butyl acetate 0.54
    tert-butyl acetate 1.16
    decalin 0.02
    glycerin 16.09
    diglyme 17.97
    acrylic acid 9.49
    isopropyl myristate 0.51
    n-butyric acid 2.54
    acetyl acetate 3.81
    di(2-ethylhexyl) phthalate 1.31
    ethyl propionate 1.05
    nitromethane 57.37
    1,2-diethoxyethane 2.51
    benzonitrile 1.46
    trioctyl phosphate 0.83
    1-bromopropane 0.25
    gamma-valerolactone 36.01
    n-decanol 0.47
    triethyl phosphate 0.86
    4-methyl-2-pentanol 0.14
    propionitrile 0.76
    vinylene carbonate 8.92
    1,1,2-trichlorotrifluoroethane 30.33
    DMS 3.41
    cumene 0.12
    2-octanol 0.42
    2-hexanone 0.9
    octyl acetate 1.1
    limonene 0.23
    1,2-dimethoxyethane 9.0
    ethyl orthosilicate 0.7
    tributyl phosphate 0.71
    diacetone alcohol 3.19
    N,N-dimethylaniline 0.92
    acrylonitrile 2.63
    aniline 1.07
    1,3-propanediol 3.82
    bromobenzene 0.49
    dibromomethane 0.97
    1,1,2,2-tetrachloroethane 2.94
    2-methyl-cyclohexyl acetate 0.85
    tetrabutyl urea 1.45
    diisobutyl methanol 0.14
    2-phenylethanol 1.4
    styrene 0.24
    dioctyl adipate 1.53
    dimethyl sulfate 22.76
    ethyl butyrate 0.91
    methyl lactate 9.4
    butyl lactate 3.37
    diethyl carbonate 0.73
    propanediol butyl ether 7.7
    triethyl orthoformate 1.19
    p-tert-butyltoluene 0.19
    methyl 4-tert-butylbenzoate 4.47
    morpholine 7.81
    tert-butylamine 0.1
    n-dodecanol 0.28
    dimethoxymethane 18.9
    ethylene carbonate 4.52
    cyrene 11.7
    2-ethoxyethyl acetate 6.71
    2-ethylhexyl acetate 0.57
    1,2,4-trichlorobenzene 1.21
    4-methylpyridine 2.43
    dibutyl ether 0.42
    2,6-dimethyl-4-heptanol 0.14
    DEF 4.37
    dimethyl isosorbide 10.63
    tetrachloroethylene 2.46
    eugenol 4.97
    triacetin 7.09
    span 80 5.36
    1,4-butanediol 1.89
    1,1-dichloroethane 0.65
    2-methyl-1-pentanol 0.22
    methyl formate 21.06
    2-methyl-1-butanol 0.24
    n-decane 0.05
    butyronitrile 0.49
    3,7-dimethyl-1-octanol 0.36
    1-chlorooctane 0.21
    1-chlorotetradecane 0.07
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 0.83
    tetrahydropyran 1.42
    tert-amyl methyl ether 0.34
    2,5,8-trioxanonane 11.47
    1-hexene 0.05
    2-isopropoxyethanol 3.29
    2,2,2-trifluoroethanol 17.55
    methyl butyrate 1.4

    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