Rothindin

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  • Identifiers

    CAS number
    63347-43-3

    Molecular formula
    C22H20O10

    SMILES
    C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 55.13%
    Sweet 39.76%
    Vanilla 39.73%
    Phenolic 25.59%
    Spicy 23.85%
    Creamy 22.94%
    Balsamic 21.66%
    Milky 21.32%
    Powdery 21.06%
    Bitter 20.94%

     

    Flavor
    Bitter 90.64%
    Bland 29.83%
    Sweet-like 23.8%
    Odorless 22.8%
    Cedarleaf 19.69%
    Parsley 19.05%
    Lovage 18.97%
    Eugenol 18.25%
    Naphthalic 18.2%
    Ethyl benzoate 17.81%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    6.43 (neutral)

    Molecular weight
    444.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2375°C

    Flash point

    • 271.78 ˚C est.

  • Synonyms

    • Rothindin
    • 63347-43-3
    • 7-beta-D-Glucosyloxy-psi-baptigenine
    • 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    • 4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-7-(beta-D-glucopyranosyloxy)-
    • 3-(1,3-benzodioxol-5-yl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
    • RefChem:179949
    • orb1695411
    • CHEMBL4765046
    • DTXSID50979479
    • CHEBI:169282
    • PSEUDOBAPTIGENIN-7-GLUCOSIDE
    • AKOS040753817
    • FR65326
    • 3-(2H-1,3-Benzodioxol-5-yl)-4-oxo-4H-1-benzopyran-7-yl hexopyranoside
    • 3-(2H-1,3-Benzodioxol-5-yl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside
    • 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
    • 63347-43-3

  • Applications

    Rothindin (CAS 63347-43-3) is typically encountered as a processing ingredient in general chemical formulations and is often evaluated for roles as an intermediate or solvent in industrial manufacturing; in the fragrance and cosmetics space, it may serve as an odorant or fixative component in fragrance formulations and personal care products; in coatings, inks, and related finishes, it can act as a processing solvent or plasticizer additive; in polymers and plastics, it is used as a processing aid or stabilizer; in cleaning and household products, it may function as a solvent or surfactant component; in adhesives, it can serve as a solvent or formulation additive that improves flow. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.33
    methanol 1.58
    isopropanol 1.28
    water 0.07
    ethyl acetate 0.16
    n-propanol 1.67
    acetone 1.31
    n-butanol 1.2
    acetonitrile 0.27
    DMF 17.52
    toluene 0.05
    isobutanol 0.63
    1,4-dioxane 4.25
    methyl acetate 0.36
    THF 12.71
    2-butanone 1.18
    n-pentanol 0.61
    sec-butanol 1.05
    n-hexane 0.0
    ethylene glycol 6.58
    NMP 7.0
    cyclohexane 0.01
    DMSO 42.72
    n-butyl acetate 0.08
    n-octanol 0.82
    chloroform 0.03
    n-propyl acetate 0.13
    acetic acid 4.59
    dichloromethane 0.05
    cyclohexanone 1.5
    propylene glycol 6.08
    isopropyl acetate 0.14
    DMAc 14.89
    2-ethoxyethanol 10.46
    isopentanol 0.61
    n-heptane 0.01
    ethyl formate 0.39
    1,2-dichloroethane 0.06
    n-hexanol 0.2
    2-methoxyethanol 27.27
    isobutyl acetate 0.06
    tetrachloromethane 0.01
    n-pentyl acetate 0.4
    transcutol 21.68
    n-heptanol 0.68
    ethylbenzene 0.02
    MIBK 0.27
    2-propoxyethanol 4.42
    tert-butanol 0.63
    MTBE 0.18
    2-butoxyethanol 4.92
    propionic acid 1.12
    o-xylene 0.04
    formic acid 8.4
    diethyl ether 0.24
    m-xylene 0.03
    p-xylene 0.02
    chlorobenzene 0.02
    dimethyl carbonate 0.55
    n-octane 0.01
    formamide 9.96
    cyclopentanone 3.36
    2-pentanone 0.59
    anisole 0.13
    cyclopentyl methyl ether 0.58
    gamma-butyrolactone 2.73
    1-methoxy-2-propanol 14.93
    pyridine 1.23
    3-pentanone 0.33
    furfural 2.56
    n-dodecane 0.02
    diethylene glycol 8.18
    diisopropyl ether 0.04
    tert-amyl alcohol 0.61
    acetylacetone 0.94
    n-hexadecane 0.02
    acetophenone 0.21
    methyl propionate 0.42
    isopentyl acetate 0.1
    trichloroethylene 0.12
    n-nonanol 0.91
    cyclohexanol 0.63
    benzyl alcohol 0.44
    2-ethylhexanol 0.11
    isooctanol 0.44
    dipropyl ether 0.23
    1,2-dichlorobenzene 0.02
    ethyl lactate 0.54
    propylene carbonate 0.43
    n-methylformamide 5.54
    2-pentanol 0.44
    n-pentane 0.01
    1-propoxy-2-propanol 2.38
    1-methoxy-2-propyl acetate 0.47
    2-(2-methoxypropoxy) propanol 3.95
    mesitylene 0.02
    ε-caprolactone 1.26
    p-cymene 0.02
    epichlorohydrin 2.97
    1,1,1-trichloroethane 0.01
    2-aminoethanol 6.76
    morpholine-4-carbaldehyde 14.23
    sulfolane 7.56
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.23
    n-hexyl acetate 0.61
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 7.71
    sec-butyl acetate 0.07
    tert-butyl acetate 0.18
    decalin 0.0
    glycerin 21.38
    diglyme 12.52
    acrylic acid 1.79
    isopropyl myristate 0.23
    n-butyric acid 1.03
    acetyl acetate 0.11
    di(2-ethylhexyl) phthalate 0.35
    ethyl propionate 0.11
    nitromethane 4.96
    1,2-diethoxyethane 1.32
    benzonitrile 0.15
    trioctyl phosphate 0.29
    1-bromopropane 0.03
    gamma-valerolactone 12.72
    n-decanol 0.55
    triethyl phosphate 0.12
    4-methyl-2-pentanol 0.18
    propionitrile 0.24
    vinylene carbonate 0.41
    1,1,2-trichlorotrifluoroethane 5.35
    DMS 0.27
    cumene 0.01
    2-octanol 0.44
    2-hexanone 0.32
    octyl acetate 0.41
    limonene 0.04
    1,2-dimethoxyethane 6.89
    ethyl orthosilicate 0.12
    tributyl phosphate 0.23
    diacetone alcohol 1.68
    N,N-dimethylaniline 0.12
    acrylonitrile 0.49
    aniline 0.29
    1,3-propanediol 10.16
    bromobenzene 0.01
    dibromomethane 0.02
    1,1,2,2-tetrachloroethane 0.13
    2-methyl-cyclohexyl acetate 0.12
    tetrabutyl urea 0.68
    diisobutyl methanol 0.09
    2-phenylethanol 0.24
    styrene 0.02
    dioctyl adipate 0.48
    dimethyl sulfate 1.23
    ethyl butyrate 0.11
    methyl lactate 2.27
    butyl lactate 0.96
    diethyl carbonate 0.07
    propanediol butyl ether 6.35
    triethyl orthoformate 0.22
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.81
    morpholine 8.89
    tert-butylamine 0.13
    n-dodecanol 0.34
    dimethoxymethane 6.3
    ethylene carbonate 0.32
    cyrene 3.68
    2-ethoxyethyl acetate 1.04
    2-ethylhexyl acetate 0.06
    1,2,4-trichlorobenzene 0.04
    4-methylpyridine 0.4
    dibutyl ether 0.41
    2,6-dimethyl-4-heptanol 0.09
    DEF 1.54
    dimethyl isosorbide 2.93
    tetrachloroethylene 0.09
    eugenol 1.31
    triacetin 1.07
    span 80 3.34
    1,4-butanediol 3.1
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.34
    methyl formate 2.7
    2-methyl-1-butanol 0.69
    n-decane 0.03
    butyronitrile 0.24
    3,7-dimethyl-1-octanol 0.33
    1-chlorooctane 0.1
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 1.29
    tetrahydropyran 1.13
    tert-amyl methyl ether 0.21
    2,5,8-trioxanonane 8.42
    1-hexene 0.02
    2-isopropoxyethanol 3.11
    2,2,2-trifluoroethanol 1.45
    methyl butyrate 0.23

    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