Agnuside

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  • Identifiers

    CAS number
    11027-63-7

    Molecular formula
    C22H26O11

    SMILES
    C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 69.22%
    Sweet 29.07%
    Vanilla 25.81%
    Savory 21.12%
    Spicy 19.85%
    Milky 19.31%
    Bitter 18.05%
    Cooling 16.01%
    Caramellic 15.45%
    Balsamic 15.33%

     

    Flavor
    Bitter 82.52%
    Bland 29.65%
    Odorless 28.09%
    Sweet-like 26.27%
    Cedarleaf 20.46%
    Very mild 20.19%
    Fatty 19.78%
    Lovage 19.51%
    Parsley 19.28%
    Alkaline 19.11%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.1

    pKa est.
    5.88 (weak acid)

    Molecular weight
    466.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3017°C

    Flash point

    • 266.29 ˚C est.

  • Synonyms

    • Agnuside
    • 11027-63-7
    • Buddlejoside A
    • (-)-Buddlejoside A
    • JB24Q0OT9G
    • CHEBI:2515
    • [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
    • DTXSID10149191
    • ((1S,4aR,5S,7aS)-5-hydroxy-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-7-yl)methyl 4-hydroxybenzoate
    • RefChem:26721
    • DTXCID9071682
    • 683-191-9
    • Agnoside
    • UNII-JB24Q0OT9G
    • MFCD00210471
    • Agnusid
    • ((1S,4AR,5S,7AS)-5-HYDROXY-1-(((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)-1,4A,5,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-7-YL)METHYL 4-HYDROXYBENZOATE
    • [(1S,4aR,5S,7aS)-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
    • [(1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
    • Agnuside (Standard)
    • AGNUSIDE [USP-RS]
    • SCHEMBL382107
    • CHEMBL483223
    • MEGxp0_000767
    • orb1303636
    • ACon1_000039
    • HY-N2518R
    • GLACGTLACKLUJX-QNAXTHAFSA-N
    • HY-N2518
    • AKOS015896848
    • EBC-615807
    • MA08289
    • NCGC00168851-01
    • NCGC00168851-03
    • AS-79164
    • DA-60846
    • CS-0022789
    • NS00094617
    • C09765
    • BRD-K25132901-001-01-5
    • Q16826128
    • .BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(((4-HYDROXYBENZOYL)OXY)METHYL)CYCLOPENTA(C)PYRAN-1-YL
    • .BETA.-D-GLUCOPYRANOSIDE, 1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(((4-HYDROXYBENZOYL)OXY)METHYL)CYCLOPENTA(C)PYRAN-1-YL, (1.ALPHA.,4A.ALPHA.,5.ALPHA.,7A.ALPHA.)-
    • [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
    • 11027-63-7

  • Applications

    Agnuside (CAS 11027-63-7) is an iridoid glycoside found in certain medicinal and aromatic plants. In industrial contexts it is mainly encountered as a botanical constituent and analytical reference material, used for method development and quality control of plant extracts (e.g., HPLC/LC-MS quantification). It is also evaluated in cosmetics and personal care research as part of botanical extracts that may contribute antioxidant activity or natural fragrance components. In pharmaceutical and nutraceutical development, agnuside is studied as a natural product component in product development and as a potential lead compound within plant-derived derivatives. Additionally, when isolated or synthesized, it can serve as an intermediate in natural product synthesis and modification workflows. Its handling is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 69.26
    methanol 152.16
    isopropanol 28.13
    water 2.0
    ethyl acetate 9.15
    n-propanol 40.24
    acetone 60.74
    n-butanol 26.72
    acetonitrile 14.18
    DMF 146.24
    toluene 0.84
    isobutanol 10.0
    1,4-dioxane 47.03
    methyl acetate 12.77
    THF 122.96
    2-butanone 28.09
    n-pentanol 8.04
    sec-butanol 15.21
    n-hexane 0.05
    ethylene glycol 72.44
    NMP 59.53
    cyclohexane 0.21
    DMSO 448.55
    n-butyl acetate 0.95
    n-octanol 5.53
    chloroform 1.85
    n-propyl acetate 1.86
    acetic acid 161.82
    dichloromethane 2.33
    cyclohexanone 22.31
    propylene glycol 61.98
    isopropyl acetate 3.87
    DMAc 131.72
    2-ethoxyethanol 110.02
    isopentanol 8.97
    n-heptane 0.18
    ethyl formate 14.11
    1,2-dichloroethane 2.77
    n-hexanol 2.93
    2-methoxyethanol 326.01
    isobutyl acetate 0.54
    tetrachloromethane 0.34
    n-pentyl acetate 3.08
    transcutol 98.09
    n-heptanol 4.74
    ethylbenzene 0.27
    MIBK 5.3
    2-propoxyethanol 34.83
    tert-butanol 11.05
    MTBE 2.87
    2-butoxyethanol 23.62
    propionic acid 23.58
    o-xylene 0.51
    formic acid 187.38
    diethyl ether 8.92
    m-xylene 0.43
    p-xylene 0.25
    chlorobenzene 0.43
    dimethyl carbonate 12.94
    n-octane 0.17
    formamide 211.1
    cyclopentanone 44.64
    2-pentanone 20.46
    anisole 2.16
    cyclopentyl methyl ether 8.77
    gamma-butyrolactone 41.51
    1-methoxy-2-propanol 132.37
    pyridine 15.83
    3-pentanone 9.16
    furfural 28.29
    n-dodecane 0.14
    diethylene glycol 60.13
    diisopropyl ether 0.75
    tert-amyl alcohol 7.28
    acetylacetone 28.79
    n-hexadecane 0.15
    acetophenone 2.68
    methyl propionate 13.91
    isopentyl acetate 0.8
    trichloroethylene 4.35
    n-nonanol 5.37
    cyclohexanol 8.19
    benzyl alcohol 5.43
    2-ethylhexanol 0.95
    isooctanol 2.76
    dipropyl ether 2.35
    1,2-dichlorobenzene 0.34
    ethyl lactate 5.46
    propylene carbonate 7.2
    n-methylformamide 101.93
    2-pentanol 7.75
    n-pentane 0.16
    1-propoxy-2-propanol 13.89
    1-methoxy-2-propyl acetate 4.86
    2-(2-methoxypropoxy) propanol 16.86
    mesitylene 0.24
    ε-caprolactone 16.55
    p-cymene 0.22
    epichlorohydrin 42.04
    1,1,1-trichloroethane 0.72
    2-aminoethanol 92.24
    morpholine-4-carbaldehyde 93.19
    sulfolane 65.66
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 17.42
    n-hexyl acetate 4.4
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 34.53
    sec-butyl acetate 0.93
    tert-butyl acetate 3.2
    decalin 0.05
    glycerin 135.19
    diglyme 56.0
    acrylic acid 31.29
    isopropyl myristate 1.51
    n-butyric acid 26.9
    acetyl acetate 5.16
    di(2-ethylhexyl) phthalate 2.19
    ethyl propionate 2.28
    nitromethane 158.32
    1,2-diethoxyethane 9.59
    benzonitrile 1.77
    trioctyl phosphate 2.05
    1-bromopropane 0.95
    gamma-valerolactone 107.12
    n-decanol 3.53
    triethyl phosphate 0.96
    4-methyl-2-pentanol 2.19
    propionitrile 6.29
    vinylene carbonate 7.04
    1,1,2-trichlorotrifluoroethane 45.94
    DMS 3.16
    cumene 0.16
    2-octanol 2.75
    2-hexanone 3.38
    octyl acetate 3.01
    limonene 0.44
    1,2-dimethoxyethane 60.87
    ethyl orthosilicate 0.96
    tributyl phosphate 1.48
    diacetone alcohol 19.67
    N,N-dimethylaniline 1.5
    acrylonitrile 11.23
    aniline 4.21
    1,3-propanediol 133.92
    bromobenzene 0.24
    dibromomethane 1.01
    1,1,2,2-tetrachloroethane 3.81
    2-methyl-cyclohexyl acetate 1.03
    tetrabutyl urea 3.45
    diisobutyl methanol 0.7
    2-phenylethanol 2.63
    styrene 0.3
    dioctyl adipate 3.11
    dimethyl sulfate 18.28
    ethyl butyrate 1.28
    methyl lactate 31.44
    butyl lactate 5.64
    diethyl carbonate 0.83
    propanediol butyl ether 28.01
    triethyl orthoformate 1.59
    p-tert-butyltoluene 0.23
    methyl 4-tert-butylbenzoate 5.36
    morpholine 82.07
    tert-butylamine 2.12
    n-dodecanol 2.28
    dimethoxymethane 105.5
    ethylene carbonate 6.02
    cyrene 20.11
    2-ethoxyethyl acetate 8.25
    2-ethylhexyl acetate 0.49
    1,2,4-trichlorobenzene 0.63
    4-methylpyridine 5.9
    dibutyl ether 2.59
    2,6-dimethyl-4-heptanol 0.7
    DEF 26.42
    dimethyl isosorbide 14.71
    tetrachloroethylene 2.68
    eugenol 7.48
    triacetin 7.31
    span 80 15.03
    1,4-butanediol 31.42
    1,1-dichloroethane 1.22
    2-methyl-1-pentanol 3.4
    methyl formate 62.83
    2-methyl-1-butanol 8.76
    n-decane 0.27
    butyronitrile 6.04
    3,7-dimethyl-1-octanol 2.17
    1-chlorooctane 0.95
    1-chlorotetradecane 0.36
    n-nonane 0.24
    undecane 0.19
    tert-butylcyclohexane 0.03
    cyclooctane 0.11
    cyclopentanol 16.26
    tetrahydropyran 19.88
    tert-amyl methyl ether 2.87
    2,5,8-trioxanonane 37.62
    1-hexene 0.25
    2-isopropoxyethanol 27.31
    2,2,2-trifluoroethanol 35.83
    methyl butyrate 3.81

    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