Phaseoloside D

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  • Identifiers

    CAS number
    30937-16-7

    Molecular formula
    C65H104O31

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H]([C@H](CO[C@H]4O[C@H]5[C@@H]([C@H](O[C@H]([C@@H]5O)O[C@H]6CC[C@]7([C@H]([C@@]6(C)CO)CC[C@@]8([C@@H]7CC=C9[C@]8(C=C[C@@]1([C@H]9CC(CC1)(C)C)C)C)C)C)C(=O)O)O)O)O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 61.27%
    Sweet 32.67%
    Woody 31.18%
    Spicy 24.81%
    Cooling 21.56%
    Amber 19.33%
    Dry 19.27%
    Balsamic 18.91%
    Warm 18.71%
    Clean 17.47%

     

    Flavor
    Bitter 52.13%
    Sweet 41.15%
    Odorless 36.25%
    Fatty 33.11%
    Sweet-like 29.08%
    Bland 24.17%
    Cedarleaf 20.9%
    Cauliflower 20.78%
    Mentholic 20.59%
    Alkaline 20.4%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.2

    pKa est.
    -20.21 (strong acid)

    Molecular weight
    1381.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3747°C

    Flash point

    • 8.64 ˚C est.

  • Synonyms

    • Phaseoloside D
    • 30937-16-7
    • RefChem:172444
    • (2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,14,14a-dodecahydropicen-3-yl)oxy)-4-((2S,3R,4S,5S)-3-((2S,3R,4R,5R,6R)-5-((2S,3R,4S,5S,6R)-4,5-dihydroxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-4,5-dihydroxy-tetrahydropyran-2-yl)oxy-3,5-dihydroxy-tetrahydropyran-2-carboxylic acid
    • (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,14,14a-dodecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-tetrahydropyran-2-carboxylic acid
    • 4-((3-((5-((4,5-dihydroxy-3-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-6-(((3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4,5-dihydroxyoxan-2-yl)oxy)-3,5-dihydroxy-6-((4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,12b,14a,14b-octadecahydropicen-3-yl)oxy)oxane-2-carboxylate
    • 4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,12b,14a,14b-octadecahydropicen-3-yl]oxy}oxane-2-carboxylate
    • C08967
    • Phaseoloside A
    • CHEBI:8046
    • Q27107659
    • 30937-16-7

  • Applications

    Phaseoloside D (CAS 30937-16-7) is a glycoside that can be used as a synthetic intermediate and a reference material in chemical and pharmaceutical research. Potential applications include serving as an intermediate or molecular scaffold in pharmaceutical development and organic synthesis; acting as a candidate ingredient in cosmetics/personal care formulations or as a natural-product-derived excipient; providing analytical reference material and a standard for natural-product, food, and agricultural analysis; and serving as a biochemical probe in plant science and agricultural research. Actual use will depend on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.12
    methanol 11.14
    isopropanol 0.31
    water 0.11
    ethyl acetate 0.47
    n-propanol 0.5
    acetone 1.66
    n-butanol 0.21
    acetonitrile 0.63
    DMF 21.89
    toluene 0.17
    isobutanol 0.18
    1,4-dioxane 2.94
    methyl acetate 0.84
    THF 4.11
    2-butanone 0.83
    n-pentanol 0.18
    sec-butanol 0.17
    n-hexane 0.01
    ethylene glycol 2.92
    NMP 15.26
    cyclohexane 0.02
    DMSO 23.39
    n-butyl acetate 0.26
    n-octanol 0.28
    chloroform 0.82
    n-propyl acetate 0.3
    acetic acid 8.21
    dichloromethane 0.88
    cyclohexanone 0.94
    propylene glycol 2.13
    isopropyl acetate 0.27
    DMAc 15.16
    2-ethoxyethanol 3.28
    isopentanol 0.12
    n-heptane 0.02
    ethyl formate 0.79
    1,2-dichloroethane 0.46
    n-hexanol 0.15
    2-methoxyethanol 7.73
    isobutyl acetate 0.16
    tetrachloromethane 0.11
    n-pentyl acetate 0.58
    transcutol 6.45
    n-heptanol 0.31
    ethylbenzene 0.07
    MIBK 0.28
    2-propoxyethanol 2.97
    tert-butanol 0.19
    MTBE 0.14
    2-butoxyethanol 2.52
    propionic acid 1.04
    o-xylene 0.13
    formic acid 19.63
    diethyl ether 0.27
    m-xylene 0.13
    p-xylene 0.09
    chlorobenzene 0.16
    dimethyl carbonate 2.12
    n-octane 0.01
    formamide 13.5
    cyclopentanone 2.53
    2-pentanone 0.52
    anisole 0.41
    cyclopentyl methyl ether 0.56
    gamma-butyrolactone 3.81
    1-methoxy-2-propanol 3.6
    pyridine 1.66
    3-pentanone 0.47
    furfural 6.09
    n-dodecane 0.01
    diethylene glycol 5.71
    diisopropyl ether 0.05
    tert-amyl alcohol 0.15
    acetylacetone 1.91
    n-hexadecane 0.01
    acetophenone 0.71
    methyl propionate 0.98
    isopentyl acetate 0.2
    trichloroethylene 1.43
    n-nonanol 0.28
    cyclohexanol 0.15
    benzyl alcohol 0.57
    2-ethylhexanol 0.08
    isooctanol 0.19
    dipropyl ether 0.24
    1,2-dichlorobenzene 0.19
    ethyl lactate 0.84
    propylene carbonate 1.11
    n-methylformamide 8.34
    2-pentanol 0.09
    n-pentane 0.01
    1-propoxy-2-propanol 1.53
    1-methoxy-2-propyl acetate 1.28
    2-(2-methoxypropoxy) propanol 2.11
    mesitylene 0.07
    ε-caprolactone 0.96
    p-cymene 0.07
    epichlorohydrin 3.11
    1,1,1-trichloroethane 0.18
    2-aminoethanol 2.49
    morpholine-4-carbaldehyde 15.18
    sulfolane 11.0
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.58
    n-hexyl acetate 0.54
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 2.98
    sec-butyl acetate 0.15
    tert-butyl acetate 0.33
    decalin 0.01
    glycerin 7.97
    diglyme 6.26
    acrylic acid 2.8
    isopropyl myristate 0.13
    n-butyric acid 0.64
    acetyl acetate 0.72
    di(2-ethylhexyl) phthalate 0.38
    ethyl propionate 0.28
    nitromethane 12.82
    1,2-diethoxyethane 0.87
    benzonitrile 0.37
    trioctyl phosphate 0.24
    1-bromopropane 0.1
    gamma-valerolactone 9.06
    n-decanol 0.16
    triethyl phosphate 0.23
    4-methyl-2-pentanol 0.06
    propionitrile 0.3
    vinylene carbonate 1.56
    1,1,2-trichlorotrifluoroethane 9.84
    DMS 0.85
    cumene 0.05
    2-octanol 0.16
    2-hexanone 0.33
    octyl acetate 0.29
    limonene 0.08
    1,2-dimethoxyethane 3.94
    ethyl orthosilicate 0.2
    tributyl phosphate 0.17
    diacetone alcohol 1.11
    N,N-dimethylaniline 0.42
    acrylonitrile 0.87
    aniline 0.35
    1,3-propanediol 1.58
    bromobenzene 0.13
    dibromomethane 0.33
    1,1,2,2-tetrachloroethane 1.02
    2-methyl-cyclohexyl acetate 0.25
    tetrabutyl urea 0.44
    diisobutyl methanol 0.06
    2-phenylethanol 0.51
    styrene 0.08
    dioctyl adipate 0.38
    dimethyl sulfate 5.53
    ethyl butyrate 0.26
    methyl lactate 2.84
    butyl lactate 1.0
    diethyl carbonate 0.19
    propanediol butyl ether 3.15
    triethyl orthoformate 0.33
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 1.41
    morpholine 2.96
    tert-butylamine 0.05
    n-dodecanol 0.1
    dimethoxymethane 7.63
    ethylene carbonate 0.81
    cyrene 4.77
    2-ethoxyethyl acetate 1.79
    2-ethylhexyl acetate 0.15
    1,2,4-trichlorobenzene 0.32
    4-methylpyridine 0.7
    dibutyl ether 0.15
    2,6-dimethyl-4-heptanol 0.06
    DEF 1.35
    dimethyl isosorbide 3.78
    tetrachloroethylene 0.86
    eugenol 1.73
    triacetin 1.73
    span 80 1.94
    1,4-butanediol 0.81
    1,1-dichloroethane 0.2
    2-methyl-1-pentanol 0.1
    methyl formate 7.76
    2-methyl-1-butanol 0.12
    n-decane 0.02
    butyronitrile 0.17
    3,7-dimethyl-1-octanol 0.12
    1-chlorooctane 0.08
    1-chlorotetradecane 0.02
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.32
    tetrahydropyran 0.53
    tert-amyl methyl ether 0.15
    2,5,8-trioxanonane 4.11
    1-hexene 0.03
    2-isopropoxyethanol 1.31
    2,2,2-trifluoroethanol 3.59
    methyl butyrate 0.39

    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