Xanthoxylol

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  • Identifiers

    CAS number
    111407-29-5

    Molecular formula
    C20H20O6

    SMILES
    COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 62.8%
    Sweet 59.52%
    Spicy 46.83%
    Floral 41.57%
    Powdery 36.17%
    Phenolic 36.05%
    Creamy 35.25%
    Balsamic 32.55%
    Aromatic 27.84%
    Smoky 26.59%

     

    Flavor
    Bitter 89.57%
    Sweet-like 21.27%
    Naphthalic 20.58%
    Cedarleaf 19.71%
    Parsley 19.38%
    Bland 19.23%
    Cereal 18.99%
    Eugenol 18.92%
    Alkaline 18.72%
    Cauliflower 18.33%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    6.33 (neutral)

    Molecular weight
    356.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    638°C

    Melting point expt.

    • 140 - 142 °C

    Flash point

    • 219.75 ˚C est.

  • Synonyms

    • Xanthoxylol
    • 111407-29-5
    • 4-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
    • 4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol
    • 4-(4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro(3,4-c)furan-1-yl)-2-methoxyphenol
    • 4-(3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2-methoxyphenol
    • RefChem:195189
    • (+)-Regiomontanin
    • 52151-92-5
    • 54983-95-8
    • CCRIS 8101
    • SCHEMBL1733782
    • SCHEMBL29405826
    • DTXSID50912149
    • CHEBI:172581
    • HMS3334B03
    • MFCD26406115
    • 4-(4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxyphenol
    • Phenol,4-[(1r,3as,4r,6as)-4-(1,3-benzodioxol-5-yl)tetrahydro-1h,3h-furo[3,4-c]furan-1-yl]-2-methoxy-
    • DS-017700
    • 4-[4-(2H-1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenol
    • Phenol, 4-(4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxy-
    • 4-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenol
    • 4-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-yl]-2-methoxyphenol
    • 111407-29-5

  • Applications

    Xanthoxylol (CAS 111407-29-5) is used primarily as an aroma- and odorant-related component in perfumery and cosmetics, commonly evaluated as a fragrance ingredient that can act as a fixative or scent note in personal care formulations. It may also be employed in household and cleaning products to impart a distinctive fragrance. Additionally, it can serve as an intermediate in industrial manufacturing and in coatings and inks formulations where fragrance components are desired.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.21
    methanol 11.55
    isopropanol 5.61
    water 1.11
    ethyl acetate 23.17
    n-propanol 5.88
    acetone 30.22
    n-butanol 6.59
    acetonitrile 33.49
    DMF 78.66
    toluene 4.25
    isobutanol 4.54
    1,4-dioxane 38.59
    methyl acetate 21.64
    THF 83.55
    2-butanone 16.44
    n-pentanol 5.01
    sec-butanol 3.98
    n-hexane 0.16
    ethylene glycol 12.86
    NMP 30.34
    cyclohexane 0.47
    DMSO 94.07
    n-butyl acetate 9.22
    n-octanol 6.88
    chloroform 82.59
    n-propyl acetate 13.52
    acetic acid 70.84
    dichloromethane 76.07
    cyclohexanone 24.05
    propylene glycol 6.02
    isopropyl acetate 20.31
    DMAc 82.13
    2-ethoxyethanol 43.31
    isopentanol 8.01
    n-heptane 0.6
    ethyl formate 18.77
    1,2-dichloroethane 31.31
    n-hexanol 5.52
    2-methoxyethanol 65.85
    isobutyl acetate 10.29
    tetrachloromethane 5.75
    n-pentyl acetate 12.1
    transcutol 120.43
    n-heptanol 7.34
    ethylbenzene 2.4
    MIBK 16.74
    2-propoxyethanol 41.27
    tert-butanol 8.5
    MTBE 6.61
    2-butoxyethanol 29.59
    propionic acid 15.88
    o-xylene 3.22
    formic acid 59.42
    diethyl ether 9.09
    m-xylene 3.71
    p-xylene 3.23
    chlorobenzene 8.47
    dimethyl carbonate 39.12
    n-octane 0.46
    formamide 95.98
    cyclopentanone 46.37
    2-pentanone 17.63
    anisole 12.1
    cyclopentyl methyl ether 17.09
    gamma-butyrolactone 64.04
    1-methoxy-2-propanol 46.84
    pyridine 25.14
    3-pentanone 13.49
    furfural 61.02
    n-dodecane 0.55
    diethylene glycol 49.92
    diisopropyl ether 3.92
    tert-amyl alcohol 6.01
    acetylacetone 52.58
    n-hexadecane 0.63
    acetophenone 17.18
    methyl propionate 24.28
    isopentyl acetate 11.57
    trichloroethylene 90.31
    n-nonanol 8.0
    cyclohexanol 6.37
    benzyl alcohol 12.62
    2-ethylhexanol 4.92
    isooctanol 7.23
    dipropyl ether 8.31
    1,2-dichlorobenzene 12.54
    ethyl lactate 17.55
    propylene carbonate 29.03
    n-methylformamide 42.6
    2-pentanol 4.6
    n-pentane 0.22
    1-propoxy-2-propanol 24.02
    1-methoxy-2-propyl acetate 29.2
    2-(2-methoxypropoxy) propanol 34.24
    mesitylene 2.42
    ε-caprolactone 24.82
    p-cymene 3.36
    epichlorohydrin 91.47
    1,1,1-trichloroethane 21.65
    2-aminoethanol 13.25
    morpholine-4-carbaldehyde 69.81
    sulfolane 57.76
    2,2,4-trimethylpentane 0.29
    2-methyltetrahydrofuran 17.8
    n-hexyl acetate 14.99
    isooctane 0.26
    2-(2-butoxyethoxy)ethanol 43.38
    sec-butyl acetate 10.21
    tert-butyl acetate 22.24
    decalin 0.44
    glycerin 29.56
    diglyme 96.29
    acrylic acid 27.49
    isopropyl myristate 8.44
    n-butyric acid 25.83
    acetyl acetate 38.49
    di(2-ethylhexyl) phthalate 10.14
    ethyl propionate 15.53
    nitromethane 182.44
    1,2-diethoxyethane 24.24
    benzonitrile 16.32
    trioctyl phosphate 7.99
    1-bromopropane 6.69
    gamma-valerolactone 76.97
    n-decanol 5.97
    triethyl phosphate 12.09
    4-methyl-2-pentanol 5.7
    propionitrile 17.71
    vinylene carbonate 38.56
    1,1,2-trichlorotrifluoroethane 83.96
    DMS 20.61
    cumene 2.1
    2-octanol 4.84
    2-hexanone 10.79
    octyl acetate 10.13
    limonene 3.65
    1,2-dimethoxyethane 59.08
    ethyl orthosilicate 11.05
    tributyl phosphate 9.38
    diacetone alcohol 29.95
    N,N-dimethylaniline 8.32
    acrylonitrile 35.37
    aniline 8.97
    1,3-propanediol 23.74
    bromobenzene 8.52
    dibromomethane 29.08
    1,1,2,2-tetrachloroethane 54.41
    2-methyl-cyclohexyl acetate 12.73
    tetrabutyl urea 12.93
    diisobutyl methanol 4.65
    2-phenylethanol 13.25
    styrene 2.86
    dioctyl adipate 14.43
    dimethyl sulfate 57.6
    ethyl butyrate 13.27
    methyl lactate 26.91
    butyl lactate 15.34
    diethyl carbonate 12.78
    propanediol butyl ether 20.59
    triethyl orthoformate 13.52
    p-tert-butyltoluene 3.01
    methyl 4-tert-butylbenzoate 23.35
    morpholine 37.32
    tert-butylamine 3.41
    n-dodecanol 4.69
    dimethoxymethane 86.34
    ethylene carbonate 30.06
    cyrene 34.13
    2-ethoxyethyl acetate 25.4
    2-ethylhexyl acetate 8.09
    1,2,4-trichlorobenzene 15.09
    4-methylpyridine 15.72
    dibutyl ether 8.4
    2,6-dimethyl-4-heptanol 4.65
    DEF 27.9
    dimethyl isosorbide 54.74
    tetrachloroethylene 33.11
    eugenol 26.61
    triacetin 30.86
    span 80 20.31
    1,4-butanediol 10.03
    1,1-dichloroethane 19.95
    2-methyl-1-pentanol 5.57
    methyl formate 42.92
    2-methyl-1-butanol 5.9
    n-decane 0.91
    butyronitrile 13.86
    3,7-dimethyl-1-octanol 7.76
    1-chlorooctane 3.77
    1-chlorotetradecane 1.88
    n-nonane 0.72
    undecane 0.68
    tert-butylcyclohexane 0.34
    cyclooctane 0.32
    cyclopentanol 8.07
    tetrahydropyran 15.45
    tert-amyl methyl ether 6.31
    2,5,8-trioxanonane 72.24
    1-hexene 0.77
    2-isopropoxyethanol 26.07
    2,2,2-trifluoroethanol 51.28
    methyl butyrate 16.49

    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