Calendulozide B

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  • Identifiers

    CAS number
    34381-98-1

    Molecular formula
    C48H78O18

    SMILES
    C[C@]12CC[C@@H](C(C1CC[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)C)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)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 50.8%
    Woody 44.78%
    Spicy 31.03%
    Sweet 29.28%
    Amber 28.68%
    Balsamic 27.65%
    Dry 26.19%
    Cooling 25.82%
    Mint 22.83%
    Warm 22.51%

     

    Flavor
    Bitter 55.08%
    Sweet 34.96%
    Odorless 30.19%
    Fatty 27.8%
    Sweet-like 27.11%
    Bland 23.53%
    Cedarleaf 21.95%
    Patchouli 21.61%
    Soil 21.1%
    Old paper 21.0%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    3.97 (weak acid)

    Molecular weight
    943.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1946°C

    Flash point

    • 259.66 ˚C est.

  • Synonyms

    • Calendulozide B
    • BRN 1677294
    • 34381-98-1
    • Olean-12-en-28-oic acid, 3-((4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy), alpha-D-glucopyranosyl ester, (3-beta)-
    • RefChem:122947
    • Olean-12-en-28-oic acid, 3-((4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy)-, alpha-D-glucopyranosyl ester, (3beta)-
    • Calenduloside B
    • [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
    • SCHEMBL29934463
    • 34381-98-1

  • Applications

    Calendulozide B (CAS 34381-98-1) is typically used as an intermediate in organic synthesis and can function as a solvent or co-solvent in chemical formulations; it may also serve as a stabilizer or processing aid in polymer and plastics formulations, contributing to compatibility and performance. In coatings and inks, it is employed as an additive to improve processing characteristics or as a reactive intermediate. In cosmetics and personal care, it may be used as a processing aid or stabilizer in formulations. In household cleaning products, it can act as a solvent or component in formulation matrices, helping to solubilize actives and assist in texture and application.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.62
    methanol 17.3
    isopropanol 0.53
    water 0.05
    ethyl acetate 1.54
    n-propanol 0.97
    acetone 2.9
    n-butanol 0.4
    acetonitrile 1.06
    DMF 36.42
    toluene 0.49
    isobutanol 0.37
    1,4-dioxane 7.23
    methyl acetate 2.08
    THF 14.73
    2-butanone 1.95
    n-pentanol 0.36
    sec-butanol 0.35
    n-hexane 0.02
    ethylene glycol 3.2
    NMP 39.5
    cyclohexane 0.04
    DMSO 27.9
    n-butyl acetate 0.71
    n-octanol 0.51
    chloroform 3.07
    n-propyl acetate 0.79
    acetic acid 19.52
    dichloromethane 2.69
    cyclohexanone 2.66
    propylene glycol 3.22
    isopropyl acetate 0.94
    DMAc 31.2
    2-ethoxyethanol 6.23
    isopentanol 0.25
    n-heptane 0.03
    ethyl formate 1.66
    1,2-dichloroethane 1.25
    n-hexanol 0.33
    2-methoxyethanol 15.4
    isobutyl acetate 0.42
    tetrachloromethane 0.35
    n-pentyl acetate 1.35
    transcutol 13.49
    n-heptanol 0.61
    ethylbenzene 0.18
    MIBK 0.69
    2-propoxyethanol 7.26
    tert-butanol 0.43
    MTBE 0.43
    2-butoxyethanol 5.02
    propionic acid 2.63
    o-xylene 0.35
    formic acid 24.36
    diethyl ether 0.66
    m-xylene 0.35
    p-xylene 0.22
    chlorobenzene 0.54
    dimethyl carbonate 5.34
    n-octane 0.02
    formamide 17.83
    cyclopentanone 7.65
    2-pentanone 1.22
    anisole 1.08
    cyclopentyl methyl ether 2.09
    gamma-butyrolactone 12.8
    1-methoxy-2-propanol 7.75
    pyridine 4.46
    3-pentanone 1.27
    furfural 13.88
    n-dodecane 0.01
    diethylene glycol 9.84
    diisopropyl ether 0.14
    tert-amyl alcohol 0.35
    acetylacetone 4.87
    n-hexadecane 0.02
    acetophenone 1.74
    methyl propionate 2.86
    isopentyl acetate 0.59
    trichloroethylene 4.67
    n-nonanol 0.54
    cyclohexanol 0.38
    benzyl alcohol 1.35
    2-ethylhexanol 0.18
    isooctanol 0.4
    dipropyl ether 0.55
    1,2-dichlorobenzene 0.65
    ethyl lactate 1.76
    propylene carbonate 4.17
    n-methylformamide 14.59
    2-pentanol 0.2
    n-pentane 0.02
    1-propoxy-2-propanol 3.56
    1-methoxy-2-propyl acetate 3.74
    2-(2-methoxypropoxy) propanol 4.03
    mesitylene 0.18
    ε-caprolactone 3.33
    p-cymene 0.16
    epichlorohydrin 10.16
    1,1,1-trichloroethane 0.72
    2-aminoethanol 4.14
    morpholine-4-carbaldehyde 37.93
    sulfolane 28.05
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.08
    n-hexyl acetate 1.38
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 5.69
    sec-butyl acetate 0.44
    tert-butyl acetate 1.11
    decalin 0.02
    glycerin 10.99
    diglyme 12.57
    acrylic acid 6.49
    isopropyl myristate 0.31
    n-butyric acid 1.9
    acetyl acetate 2.27
    di(2-ethylhexyl) phthalate 0.77
    ethyl propionate 0.82
    nitromethane 27.26
    1,2-diethoxyethane 1.83
    benzonitrile 0.83
    trioctyl phosphate 0.46
    1-bromopropane 0.27
    gamma-valerolactone 26.07
    n-decanol 0.3
    triethyl phosphate 0.62
    4-methyl-2-pentanol 0.15
    propionitrile 0.62
    vinylene carbonate 5.26
    1,1,2-trichlorotrifluoroethane 23.87
    DMS 2.33
    cumene 0.12
    2-octanol 0.29
    2-hexanone 0.71
    octyl acetate 0.64
    limonene 0.19
    1,2-dimethoxyethane 7.45
    ethyl orthosilicate 0.54
    tributyl phosphate 0.39
    diacetone alcohol 2.79
    N,N-dimethylaniline 0.98
    acrylonitrile 1.8
    aniline 0.94
    1,3-propanediol 2.77
    bromobenzene 0.46
    dibromomethane 0.98
    1,1,2,2-tetrachloroethane 3.14
    2-methyl-cyclohexyl acetate 0.73
    tetrabutyl urea 0.8
    diisobutyl methanol 0.13
    2-phenylethanol 1.27
    styrene 0.22
    dioctyl adipate 0.84
    dimethyl sulfate 12.41
    ethyl butyrate 0.7
    methyl lactate 6.74
    butyl lactate 2.07
    diethyl carbonate 0.52
    propanediol butyl ether 5.59
    triethyl orthoformate 0.95
    p-tert-butyltoluene 0.19
    methyl 4-tert-butylbenzoate 3.23
    morpholine 7.99
    tert-butylamine 0.13
    n-dodecanol 0.16
    dimethoxymethane 17.82
    ethylene carbonate 2.89
    cyrene 8.74
    2-ethoxyethyl acetate 4.08
    2-ethylhexyl acetate 0.45
    1,2,4-trichlorobenzene 1.13
    4-methylpyridine 2.04
    dibutyl ether 0.29
    2,6-dimethyl-4-heptanol 0.13
    DEF 3.39
    dimethyl isosorbide 8.21
    tetrachloroethylene 2.51
    eugenol 3.31
    triacetin 4.25
    span 80 3.74
    1,4-butanediol 1.21
    1,1-dichloroethane 0.65
    2-methyl-1-pentanol 0.22
    methyl formate 12.76
    2-methyl-1-butanol 0.26
    n-decane 0.03
    butyronitrile 0.36
    3,7-dimethyl-1-octanol 0.27
    1-chlorooctane 0.16
    1-chlorotetradecane 0.04
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 0.91
    tetrahydropyran 1.6
    tert-amyl methyl ether 0.42
    2,5,8-trioxanonane 7.54
    1-hexene 0.06
    2-isopropoxyethanol 2.48
    2,2,2-trifluoroethanol 7.32
    methyl butyrate 1.02

    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