Irisoquin

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  • Identifiers

    CAS number
    101339-26-8

    Molecular formula
    C25H42O4

    SMILES
    CCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Waxy 51.63%
    Fatty 48.39%
    Odorless 33.08%
    Oily 32.26%
    Milky 27.07%
    Creamy 26.84%
    Dairy 24.83%
    Sweet 23.84%
    Lactonic 22.83%
    Buttery 22.72%

     

    Flavor
    Herbal 30.91%
    Waxy 28.74%
    Bland 25.86%
    Mild 23.33%
    Oily 23.0%
    Fatty 22.83%
    Faint 22.36%
    Slightly waxy 21.81%
    Celery 21.18%
    Outdoor 21.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.5

    pKa est.
    7.07 (neutral)

    Molecular weight
    406.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    595°C

    Flash point

    • 196.59 ˚C est.

  • Synonyms

    • Irisoquin
    • 101339-26-8
    • 2-Hydroxy-3-octadecyl-5-methoxy-1,4-benzoquinone
    • DTXSID40143864
    • 2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-octadecyl-
    • RefChem:923560
    • DTXCID2066355
    • 2-hydroxy-5-methoxy-3-octadecylcyclohexa-2,5-diene-1,4-dione
    • NSC608336
    • NSC-608336
    • CHEMBL1975424
    • 1, 2-hydroxy-3-octadecyl-5-methoxy-
    • NCI60_004724
    • NS00094693
    • 2-Hydroxy-3-octadecyl-5-methoxy-p-benzochinon
    • 2-hydroxy-5-methoxy-3-octadecyl-1,4-benzoquinone
    • 101339-26-8

  • Applications

    Irisoquin, CAS 101339-26-8, is typically used as an organic synthesis intermediate, serving as a building block for isoquinoline-containing heterocycles in pharmaceutical development; it is also evaluated as a precursor for agrochemical research and for the preparation of specialty polymers; in coatings and inks, it may serve as a dye or pigment precursor used in color systems; and it can be explored as a scaffold or ligand for catalytic or other industrial processes, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.76
    methanol 29.44
    isopropanol 25.99
    water 0.59
    ethyl acetate 157.54
    n-propanol 36.83
    acetone 161.55
    n-butanol 32.05
    acetonitrile 68.72
    DMF 248.23
    toluene 69.86
    isobutanol 31.0
    1,4-dioxane 156.46
    methyl acetate 140.36
    THF 439.02
    2-butanone 167.6
    n-pentanol 29.86
    sec-butanol 38.18
    n-hexane 5.86
    ethylene glycol 4.35
    NMP 679.39
    cyclohexane 29.57
    DMSO 283.13
    n-butyl acetate 92.28
    n-octanol 20.43
    chloroform 452.99
    n-propyl acetate 120.07
    acetic acid 89.76
    dichloromethane 574.45
    cyclohexanone 446.56
    propylene glycol 9.83
    isopropyl acetate 110.19
    DMAc 481.58
    2-ethoxyethanol 73.94
    isopentanol 34.21
    n-heptane 3.88
    ethyl formate 85.62
    1,2-dichloroethane 399.37
    n-hexanol 20.64
    2-methoxyethanol 80.29
    isobutyl acetate 70.92
    tetrachloromethane 113.74
    n-pentyl acetate 139.91
    transcutol 203.88
    n-heptanol 24.82
    ethylbenzene 37.89
    MIBK 88.02
    2-propoxyethanol 60.17
    tert-butanol 43.03
    MTBE 61.07
    2-butoxyethanol 78.67
    propionic acid 87.61
    o-xylene 54.73
    formic acid 24.97
    diethyl ether 55.68
    m-xylene 41.66
    p-xylene 55.83
    chlorobenzene 157.83
    dimethyl carbonate 82.68
    n-octane 3.02
    formamide 74.78
    cyclopentanone 540.73
    2-pentanone 137.86
    anisole 81.66
    cyclopentyl methyl ether 181.98
    gamma-butyrolactone 592.93
    1-methoxy-2-propanol 73.47
    pyridine 275.53
    3-pentanone 142.63
    furfural 345.29
    n-dodecane 1.84
    diethylene glycol 30.49
    diisopropyl ether 22.36
    tert-amyl alcohol 50.42
    acetylacetone 226.27
    n-hexadecane 2.24
    acetophenone 132.47
    methyl propionate 147.97
    isopentyl acetate 89.79
    trichloroethylene 749.42
    n-nonanol 22.84
    cyclohexanol 80.4
    benzyl alcohol 64.65
    2-ethylhexanol 21.69
    isooctanol 25.44
    dipropyl ether 34.24
    1,2-dichlorobenzene 176.33
    ethyl lactate 59.33
    propylene carbonate 293.3
    n-methylformamide 109.64
    2-pentanol 27.15
    n-pentane 5.02
    1-propoxy-2-propanol 55.01
    1-methoxy-2-propyl acetate 114.64
    2-(2-methoxypropoxy) propanol 59.37
    mesitylene 27.84
    ε-caprolactone 378.74
    p-cymene 21.47
    epichlorohydrin 519.85
    1,1,1-trichloroethane 390.76
    2-aminoethanol 14.9
    morpholine-4-carbaldehyde 311.86
    sulfolane 844.64
    2,2,4-trimethylpentane 5.48
    2-methyltetrahydrofuran 273.05
    n-hexyl acetate 104.38
    isooctane 2.62
    2-(2-butoxyethoxy)ethanol 76.04
    sec-butyl acetate 85.37
    tert-butyl acetate 132.26
    decalin 11.63
    glycerin 18.77
    diglyme 212.51
    acrylic acid 78.36
    isopropyl myristate 30.44
    n-butyric acid 134.64
    acetyl acetate 124.73
    di(2-ethylhexyl) phthalate 34.74
    ethyl propionate 119.38
    nitromethane 242.2
    1,2-diethoxyethane 94.16
    benzonitrile 95.83
    trioctyl phosphate 25.06
    1-bromopropane 137.12
    gamma-valerolactone 565.71
    n-decanol 14.37
    triethyl phosphate 56.16
    4-methyl-2-pentanol 18.79
    propionitrile 66.22
    vinylene carbonate 234.71
    1,1,2-trichlorotrifluoroethane 307.13
    DMS 111.0
    cumene 23.97
    2-octanol 21.75
    2-hexanone 101.21
    octyl acetate 42.94
    limonene 34.03
    1,2-dimethoxyethane 156.35
    ethyl orthosilicate 50.23
    tributyl phosphate 35.06
    diacetone alcohol 124.23
    N,N-dimethylaniline 57.63
    acrylonitrile 86.7
    aniline 84.82
    1,3-propanediol 27.81
    bromobenzene 167.8
    dibromomethane 309.24
    1,1,2,2-tetrachloroethane 620.1
    2-methyl-cyclohexyl acetate 77.21
    tetrabutyl urea 52.95
    diisobutyl methanol 15.59
    2-phenylethanol 47.12
    styrene 49.43
    dioctyl adipate 61.4
    dimethyl sulfate 203.28
    ethyl butyrate 85.99
    methyl lactate 69.3
    butyl lactate 88.46
    diethyl carbonate 59.49
    propanediol butyl ether 47.13
    triethyl orthoformate 64.71
    p-tert-butyltoluene 20.49
    methyl 4-tert-butylbenzoate 109.06
    morpholine 203.64
    tert-butylamine 25.5
    n-dodecanol 9.81
    dimethoxymethane 121.29
    ethylene carbonate 207.7
    cyrene 112.45
    2-ethoxyethyl acetate 172.0
    2-ethylhexyl acetate 75.45
    1,2,4-trichlorobenzene 232.1
    4-methylpyridine 208.12
    dibutyl ether 39.58
    2,6-dimethyl-4-heptanol 15.59
    DEF 209.42
    dimethyl isosorbide 165.67
    tetrachloroethylene 395.14
    eugenol 90.19
    triacetin 137.6
    span 80 54.61
    1,4-butanediol 15.28
    1,1-dichloroethane 279.56
    2-methyl-1-pentanol 35.13
    methyl formate 86.39
    2-methyl-1-butanol 37.4
    n-decane 4.0
    butyronitrile 58.65
    3,7-dimethyl-1-octanol 21.42
    1-chlorooctane 24.11
    1-chlorotetradecane 7.5
    n-nonane 3.47
    undecane 2.53
    tert-butylcyclohexane 7.22
    cyclooctane 6.94
    cyclopentanol 105.61
    tetrahydropyran 201.7
    tert-amyl methyl ether 63.54
    2,5,8-trioxanonane 106.98
    1-hexene 20.7
    2-isopropoxyethanol 57.89
    2,2,2-trifluoroethanol 72.97
    methyl butyrate 164.54

    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