Oxycanthine

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  • Identifiers

    Molecular formula
    C37H40N2O6

    SMILES
    CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 42.78%
    Vanilla 38.76%
    Sweet 37.91%
    Spicy 36.83%
    Smoky 31.4%
    Animal 31.19%
    Odorless 29.19%
    Burnt 24.08%
    Powdery 24.04%
    Balsamic 21.67%

     

    Flavor
    Bitter 93.01%
    Cedarleaf 21.07%
    Sweet-like 20.62%
    Parsley 20.5%
    Bland 19.87%
    Very strong 19.58%
    Indole 19.48%
    Cereal 19.46%
    Naphthalic 19.45%
    Eugenol 19.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.3

    pKa est.
    16.26 (strong base)

    Molecular weight
    608.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1252°C

    Melting point expt.

    • 212 - 214 °C

    Flash point

    • 181.01 ˚C est.

  • Synonyms

    • Oxycanthine
    • RefChem:1094092
    • 20,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo(22.6.2.29,12.13,7.114,18.027,31.022,33)hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol
    • NSC645315
    • NSC93135
    • NSC-645315
    • Vovkin 9
    • SCHEMBL25727897
    • HGNHIFJNOKGSKI-UHFFFAOYSA-N
    • HMS3347D01
    • STL565384
    • AKOS000277740
    • AKOS037623514
    • NCI60_015453
    • PD011264
    • ST023295
    • 6,6'7-Trimethoxy-2,2'-dimethyl-Oxyacanthan-12'-ol
    • Oxyacanthan-12'-ol,6',7-trimethoxy-2,2'-dimethyl-
    • 6,6',7-Trimethoxy-2,2'-dimethyloxyacanthan-12'-ol #
    • 6,6'7'-Trimethoxy-2,2'-dimethyl-Oxyacanthan-12'-ol
    • Oxyacanthan-12'-ol,6',7'-trimethoxy-2,2'-dimethyl-
    • 20,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2<9 ,12>.1<3,7>.1<14,18>.0<22,36>.0<27,31>]hexatriaconta-3,5,7(35),9,11,18(36),19, 21,24(32),25,27(31),33-dodecaen-6-ol
    • 6,21-Dioxa-13,28-diazaheptacyclo[3.25.1(27,5).0(1,31).2(7.14).0(10,33).1(16.20).2(22.25)]hexatriacontan-1,3,5,7,9,16,18,20,22,24,33,36-dodecaene, 13,28-dimethyl-19-hydroxy-3,4,8-tris(methoxy)-
    • Oxycanthine

  • Applications

    Oxycanthine may be viewed as an intermediate in organic synthesis, with potential use in pharmaceutical and crop protection product manufacturing; it may be employed as a solvent or co-solvent in industrial synthesis; it can serve as a processing additive or stabilizer in polymers and coatings to improve processing properties and material stability; it may be evaluated for fragrance or cosmetics applications if it has suitable odor characteristics; and it could function as an additive in paints, inks, or adhesives to enhance processing performance and bonding.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.87
    methanol 1.18
    isopropanol 0.93
    water 0.02
    ethyl acetate 8.59
    n-propanol 1.52
    acetone 4.75
    n-butanol 1.56
    acetonitrile 1.72
    DMF 7.59
    toluene 5.58
    isobutanol 1.24
    1,4-dioxane 6.54
    methyl acetate 7.23
    THF 10.4
    2-butanone 7.3
    n-pentanol 1.55
    sec-butanol 1.3
    n-hexane 0.16
    ethylene glycol 0.89
    NMP 16.71
    cyclohexane 0.31
    DMSO 8.52
    n-butyl acetate 6.05
    n-octanol 1.45
    chloroform 51.68
    n-propyl acetate 5.44
    acetic acid 12.07
    dichloromethane 32.12
    cyclohexanone 13.36
    propylene glycol 0.85
    isopropyl acetate 5.81
    DMAc 19.36
    2-ethoxyethanol 4.48
    isopentanol 1.65
    n-heptane 0.25
    ethyl formate 6.03
    1,2-dichloroethane 11.69
    n-hexanol 1.66
    2-methoxyethanol 4.75
    isobutyl acetate 3.61
    tetrachloromethane 7.2
    n-pentyl acetate 7.16
    transcutol 10.68
    n-heptanol 1.87
    ethylbenzene 1.93
    MIBK 4.16
    2-propoxyethanol 7.0
    tert-butanol 1.19
    MTBE 1.85
    2-butoxyethanol 5.68
    propionic acid 6.65
    o-xylene 3.33
    formic acid 4.2
    diethyl ether 2.61
    m-xylene 3.4
    p-xylene 2.47
    chlorobenzene 9.0
    dimethyl carbonate 9.56
    n-octane 0.14
    formamide 4.27
    cyclopentanone 15.12
    2-pentanone 6.45
    anisole 3.48
    cyclopentyl methyl ether 5.31
    gamma-butyrolactone 20.7
    1-methoxy-2-propanol 4.26
    pyridine 11.2
    3-pentanone 6.77
    furfural 19.9
    n-dodecane 0.12
    diethylene glycol 4.99
    diisopropyl ether 1.01
    tert-amyl alcohol 1.57
    acetylacetone 10.32
    n-hexadecane 0.14
    acetophenone 6.57
    methyl propionate 9.19
    isopentyl acetate 5.62
    trichloroethylene 40.94
    n-nonanol 1.84
    cyclohexanol 2.54
    benzyl alcohol 4.49
    2-ethylhexanol 1.82
    isooctanol 1.83
    dipropyl ether 2.38
    1,2-dichlorobenzene 10.07
    ethyl lactate 4.63
    propylene carbonate 13.46
    n-methylformamide 4.67
    2-pentanol 1.22
    n-pentane 0.19
    1-propoxy-2-propanol 5.28
    1-methoxy-2-propyl acetate 10.55
    2-(2-methoxypropoxy) propanol 5.99
    mesitylene 1.7
    ε-caprolactone 15.64
    p-cymene 1.91
    epichlorohydrin 21.26
    1,1,1-trichloroethane 15.71
    2-aminoethanol 1.26
    morpholine-4-carbaldehyde 14.69
    sulfolane 25.52
    2,2,4-trimethylpentane 0.21
    2-methyltetrahydrofuran 5.69
    n-hexyl acetate 5.71
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 6.61
    sec-butyl acetate 4.17
    tert-butyl acetate 4.87
    decalin 0.27
    glycerin 2.57
    diglyme 12.45
    acrylic acid 9.3
    isopropyl myristate 2.34
    n-butyric acid 8.97
    acetyl acetate 10.6
    di(2-ethylhexyl) phthalate 4.12
    ethyl propionate 5.61
    nitromethane 16.01
    1,2-diethoxyethane 4.89
    benzonitrile 5.38
    trioctyl phosphate 2.72
    1-bromopropane 5.04
    gamma-valerolactone 23.28
    n-decanol 1.27
    triethyl phosphate 4.3
    4-methyl-2-pentanol 1.18
    propionitrile 2.65
    vinylene carbonate 17.49
    1,1,2-trichlorotrifluoroethane 32.51
    DMS 9.19
    cumene 1.37
    2-octanol 1.39
    2-hexanone 4.64
    octyl acetate 3.25
    limonene 2.16
    1,2-dimethoxyethane 6.32
    ethyl orthosilicate 3.99
    tributyl phosphate 3.17
    diacetone alcohol 5.87
    N,N-dimethylaniline 2.83
    acrylonitrile 4.64
    aniline 5.82
    1,3-propanediol 2.15
    bromobenzene 10.15
    dibromomethane 17.49
    1,1,2,2-tetrachloroethane 30.12
    2-methyl-cyclohexyl acetate 5.24
    tetrabutyl urea 4.01
    diisobutyl methanol 1.17
    2-phenylethanol 5.11
    styrene 2.26
    dioctyl adipate 4.12
    dimethyl sulfate 17.38
    ethyl butyrate 5.32
    methyl lactate 7.08
    butyl lactate 6.61
    diethyl carbonate 4.38
    propanediol butyl ether 3.91
    triethyl orthoformate 4.91
    p-tert-butyltoluene 1.66
    methyl 4-tert-butylbenzoate 7.7
    morpholine 6.37
    tert-butylamine 0.66
    n-dodecanol 0.89
    dimethoxymethane 7.28
    ethylene carbonate 13.58
    cyrene 9.29
    2-ethoxyethyl acetate 11.95
    2-ethylhexyl acetate 5.2
    1,2,4-trichlorobenzene 13.91
    4-methylpyridine 9.27
    dibutyl ether 1.74
    2,6-dimethyl-4-heptanol 1.17
    DEF 8.58
    dimethyl isosorbide 11.92
    tetrachloroethylene 21.31
    eugenol 6.78
    triacetin 9.07
    span 80 5.28
    1,4-butanediol 1.19
    1,1-dichloroethane 11.18
    2-methyl-1-pentanol 1.93
    methyl formate 5.52
    2-methyl-1-butanol 1.7
    n-decane 0.23
    butyronitrile 2.31
    3,7-dimethyl-1-octanol 1.66
    1-chlorooctane 1.08
    1-chlorotetradecane 0.48
    n-nonane 0.18
    undecane 0.16
    tert-butylcyclohexane 0.21
    cyclooctane 0.19
    cyclopentanol 2.59
    tetrahydropyran 4.64
    tert-amyl methyl ether 2.27
    2,5,8-trioxanonane 8.7
    1-hexene 0.66
    2-isopropoxyethanol 3.87
    2,2,2-trifluoroethanol 8.67
    methyl butyrate 6.29

    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