Pachyrrhizin

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  • Identifiers

    CAS number
    10091-01-7

    Molecular formula
    C19H12O6

    SMILES
    COC1=CC2=C(C=C1C3=CC4=C(C=C5C(=C4)C=CO5)OC3=O)OCO2

    Safety labels

  • Odor profile

    Fragrance
    Sweet 44.43%
    Floral 43.56%
    Fruity 39.65%
    Powdery 35.92%
    Phenolic 33.64%
    Vanilla 33.1%
    Spicy 29.41%
    Balsamic 25.51%
    Coumarinic 25.1%
    Aromatic 24.81%

     

    Flavor
    Bitter 97.02%
    Parsley 18.12%
    Cedarleaf 18.12%
    Sweet-like 17.81%
    Very strong 17.68%
    Indole 17.48%
    Lovage 17.21%
    Eugenol 17.02%
    Cereal 16.96%
    Ripe apricot 16.95%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    5.74 (weak acid)

    Molecular weight
    336.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    552°C

    Melting point expt.

    • 207 - 209 °C

    Flash point

    • 240.77 ˚C est.

  • Synonyms

    • Pachyrrhizin
    • Neorautone
    • 10091-01-7
    • 6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one
    • 6-(6-methoxy-1,3-benzodioxol-5-yl)furo(3,2-g)chromen-7-one
    • RefChem:1094257
    • Pachyrhizin
    • 3F597EPM0S
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-
    • NSC-404570
    • 6-(2-Methoxy-4,5-methylenedioxyphenyl)-7H-furo[3,2-g][1]benzopyran-7-one
    • 6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo(3,2-g)(1)benzopyran-7-one
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-
    • pachyrrizine
    • NSC404570
    • NSC 404570
    • Spectrum_001845
    • SpecPlus_000199
    • Spectrum2_000410
    • Spectrum3_000875
    • Spectrum4_000715
    • Spectrum5_000921
    • UNII-3F597EPM0S
    • BSPBio_002549
    • KBioGR_001269
    • KBioSS_002355
    • SPECTRUM201602
    • DivK1c_006295
    • SPBio_000340
    • CHEMBL479689
    • SCHEMBL12062103
    • SCHEMBL29350520
    • SCHEMBL31474215
    • KBio1_001239
    • KBio2_002352
    • KBio2_004920
    • KBio2_007488
    • KBio3_002049
    • DTXSID10143573
    • PACHYRRHIZIN (PACHYRHIZUS)
    • CHEBI:108580
    • HMS1923A15
    • CCG-38676
    • LMPK12160013
    • SDCCGMLS-0066383.P001
    • NCGC00095223-01
    • NCGC00095223-02
    • NCGC00095223-03
    • NCGC00095223-04
    • NCGC00178606-01
    • SR-05000002599
    • 6-(2-Methoxy-4,5-methylenedioxyphenyl)furocoumarin
    • SR-05000002599-1
    • 7H-Furo[3, 6-(6-methoxy-1,3-benzodioxol-5-yl)-
    • BRD-K02070226-001-02-0
    • BRD-K02070226-001-03-8
    • Q27187505
    • 6-(6-methoxy-1,3-benzodioxol-5-yl)-7-furo[3,2-g][1]benzopyranone
    • 6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo[3,2-g][1]benzopyran-7-one, 9CI
    • 6-(6-Methoxy-2H-1,3-benzodioxol-5-yl)-7H-furo[3,2-g][1]benzopyran-7-one
    • 5-BENZOFURANACRYLIC ACID, 6-HYDROXY-.ALPHA.-(2-METHOXY-4,5-(METHYLENEDIOXY)PHENYL)-, .DELTA.-LACTONE
    • 10091-01-7

  • Applications

    Pachyrrhizin (CAS 10091-01-7) may be used as an odorant or fragrance ingredient in perfumery, and may be evaluated as a natural extract for cosmetics/personal care. It could serve as a processing aid or intermediate in industrial manufacturing, and may function as a stabilizer or compatibilizer in polymer/plastic formulations. In coatings and inks it could be employed as a specialty additive, and in household and cleaning products as a fragrance contributor or formulation stabilizer. Its use should be guided by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.13
    methanol 1.83
    isopropanol 2.41
    water 0.06
    ethyl acetate 12.33
    n-propanol 2.38
    acetone 18.72
    n-butanol 2.14
    acetonitrile 13.71
    DMF 40.13
    toluene 3.12
    isobutanol 2.03
    1,4-dioxane 37.8
    methyl acetate 18.94
    THF 50.33
    2-butanone 16.98
    n-pentanol 1.94
    sec-butanol 2.24
    n-hexane 0.05
    ethylene glycol 5.12
    NMP 20.22
    cyclohexane 0.23
    DMSO 63.48
    n-butyl acetate 5.27
    n-octanol 1.89
    chloroform 16.8
    n-propyl acetate 9.05
    acetic acid 18.69
    dichloromethane 20.58
    cyclohexanone 19.16
    propylene glycol 2.27
    isopropyl acetate 8.96
    DMAc 72.24
    2-ethoxyethanol 15.65
    isopentanol 2.63
    n-heptane 0.14
    ethyl formate 7.42
    1,2-dichloroethane 13.25
    n-hexanol 1.41
    2-methoxyethanol 21.26
    isobutyl acetate 5.36
    tetrachloromethane 1.25
    n-pentyl acetate 5.61
    transcutol 42.32
    n-heptanol 1.92
    ethylbenzene 1.6
    MIBK 6.44
    2-propoxyethanol 14.35
    tert-butanol 3.19
    MTBE 2.84
    2-butoxyethanol 9.5
    propionic acid 9.06
    o-xylene 2.22
    formic acid 10.4
    diethyl ether 4.37
    m-xylene 1.62
    p-xylene 2.64
    chlorobenzene 4.14
    dimethyl carbonate 20.15
    n-octane 0.11
    formamide 26.04
    cyclopentanone 27.61
    2-pentanone 9.14
    anisole 8.42
    cyclopentyl methyl ether 8.89
    gamma-butyrolactone 37.72
    1-methoxy-2-propanol 13.02
    pyridine 28.67
    3-pentanone 10.84
    furfural 29.24
    n-dodecane 0.2
    diethylene glycol 19.14
    diisopropyl ether 1.53
    tert-amyl alcohol 2.82
    acetylacetone 23.77
    n-hexadecane 0.24
    acetophenone 11.82
    methyl propionate 14.11
    isopentyl acetate 6.17
    trichloroethylene 31.43
    n-nonanol 2.5
    cyclohexanol 3.89
    benzyl alcohol 8.28
    2-ethylhexanol 1.72
    isooctanol 2.14
    dipropyl ether 4.04
    1,2-dichlorobenzene 4.68
    ethyl lactate 7.25
    propylene carbonate 12.5
    n-methylformamide 16.54
    2-pentanol 1.63
    n-pentane 0.05
    1-propoxy-2-propanol 9.03
    1-methoxy-2-propyl acetate 13.67
    2-(2-methoxypropoxy) propanol 16.14
    mesitylene 1.03
    ε-caprolactone 18.89
    p-cymene 1.52
    epichlorohydrin 46.07
    1,1,1-trichloroethane 7.46
    2-aminoethanol 4.49
    morpholine-4-carbaldehyde 44.08
    sulfolane 34.57
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 14.51
    n-hexyl acetate 6.04
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 16.33
    sec-butyl acetate 6.56
    tert-butyl acetate 8.74
    decalin 0.2
    glycerin 9.82
    diglyme 38.33
    acrylic acid 13.28
    isopropyl myristate 4.21
    n-butyric acid 8.34
    acetyl acetate 14.41
    di(2-ethylhexyl) phthalate 5.0
    ethyl propionate 10.04
    nitromethane 62.28
    1,2-diethoxyethane 13.56
    benzonitrile 9.81
    trioctyl phosphate 3.19
    1-bromopropane 2.85
    gamma-valerolactone 48.99
    n-decanol 2.11
    triethyl phosphate 6.28
    4-methyl-2-pentanol 1.5
    propionitrile 9.33
    vinylene carbonate 15.3
    1,1,2-trichlorotrifluoroethane 33.44
    DMS 14.5
    cumene 1.19
    2-octanol 1.39
    2-hexanone 7.46
    octyl acetate 4.89
    limonene 1.58
    1,2-dimethoxyethane 32.32
    ethyl orthosilicate 5.67
    tributyl phosphate 4.32
    diacetone alcohol 12.08
    N,N-dimethylaniline 5.46
    acrylonitrile 19.89
    aniline 7.96
    1,3-propanediol 8.59
    bromobenzene 4.02
    dibromomethane 8.21
    1,1,2,2-tetrachloroethane 22.07
    2-methyl-cyclohexyl acetate 7.07
    tetrabutyl urea 7.45
    diisobutyl methanol 1.65
    2-phenylethanol 6.78
    styrene 2.14
    dioctyl adipate 7.14
    dimethyl sulfate 30.09
    ethyl butyrate 6.93
    methyl lactate 11.72
    butyl lactate 5.8
    diethyl carbonate 6.97
    propanediol butyl ether 6.28
    triethyl orthoformate 7.72
    p-tert-butyltoluene 1.23
    methyl 4-tert-butylbenzoate 10.02
    morpholine 30.55
    tert-butylamine 1.14
    n-dodecanol 1.81
    dimethoxymethane 31.71
    ethylene carbonate 13.55
    cyrene 15.09
    2-ethoxyethyl acetate 13.39
    2-ethylhexyl acetate 4.92
    1,2,4-trichlorobenzene 7.83
    4-methylpyridine 14.12
    dibutyl ether 4.03
    2,6-dimethyl-4-heptanol 1.65
    DEF 17.02
    dimethyl isosorbide 25.08
    tetrachloroethylene 12.72
    eugenol 11.68
    triacetin 15.13
    span 80 8.59
    1,4-butanediol 4.08
    1,1-dichloroethane 7.18
    2-methyl-1-pentanol 2.3
    methyl formate 15.36
    2-methyl-1-butanol 2.31
    n-decane 0.28
    butyronitrile 5.24
    3,7-dimethyl-1-octanol 2.41
    1-chlorooctane 1.16
    1-chlorotetradecane 0.77
    n-nonane 0.19
    undecane 0.23
    tert-butylcyclohexane 0.12
    cyclooctane 0.1
    cyclopentanol 4.94
    tetrahydropyran 13.47
    tert-amyl methyl ether 2.95
    2,5,8-trioxanonane 31.36
    1-hexene 0.34
    2-isopropoxyethanol 10.3
    2,2,2-trifluoroethanol 14.32
    methyl butyrate 9.75

    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