Diisoeugenol

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  • Identifiers

    CAS number
    522-09-8

    Molecular formula
    C20H24O4

    SMILES
    CCC1C(C(C2=CC(=C(C=C12)OC)O)C3=CC(=C(C=C3)O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 68.39%
    Phenolic 66.12%
    Smoky 50.27%
    Vanilla 46.62%
    Woody 46.3%
    Sweet 43.4%
    Balsamic 42.84%
    Clove 36.34%
    Burnt 33.8%
    Medicinal 32.69%

     

    Flavor
    Bitter 70.59%
    Woody 27.71%
    Spice 27.3%
    Phenolic 24.31%
    Spicy 23.03%
    Eugenol 22.81%
    Parsley 22.45%
    Bland 22.41%
    Camphor 22.2%
    Medicinal 22.18%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    8.87 (weak base)

    Molecular weight
    328.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    531°C

    Flash point

    • 195.95 ˚C est.

  • Synonyms

    • Diisoeugenol
    • 522-09-8
    • RefChem:134048
    • 1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2-methyl-2,3-dihydro-1H-inden-5-ol
    • NSC-16745
    • 1H-Inden-5-ol, 1-ethyl-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2-methyl-
    • SCHEMBL11588196
    • SCHEMBL30061279
    • DTXSID80966574
    • NSC16745
    • NSC 16745
    • 522-09-8

  • Applications

    Diisoeugenol (CAS 522-09-8) is commonly used as an intermediate in fragrance chemistry and as a building block for the synthesis of aroma compounds, while also serving as an odorant or fixative in perfumery formulations. In cosmetics and personal care, it is typically used as a fragrance ingredient; in household cleaning products, it is employed to impart a pleasant scent; in coatings, inks, and polymer-related applications, it is explored as a fragrance additive or precursor for scent-related materials; in industrial manufacturing and materials science, it can function as a starting material for the synthesis of more complex aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 62.09
    methanol 93.06
    isopropanol 37.34
    water 0.18
    ethyl acetate 92.41
    n-propanol 54.58
    acetone 96.54
    n-butanol 48.8
    acetonitrile 25.99
    DMF 117.57
    toluene 22.47
    isobutanol 32.66
    1,4-dioxane 130.55
    methyl acetate 62.03
    THF 215.59
    2-butanone 60.9
    n-pentanol 26.11
    sec-butanol 24.73
    n-hexane 1.14
    ethylene glycol 20.3
    NMP 65.99
    cyclohexane 3.22
    DMSO 136.1
    n-butyl acetate 50.93
    n-octanol 11.65
    chloroform 154.51
    n-propyl acetate 41.88
    acetic acid 92.9
    dichloromethane 157.61
    cyclohexanone 102.21
    propylene glycol 17.06
    isopropyl acetate 73.36
    DMAc 109.72
    2-ethoxyethanol 93.61
    isopentanol 45.53
    n-heptane 1.43
    ethyl formate 32.07
    1,2-dichloroethane 109.54
    n-hexanol 33.08
    2-methoxyethanol 195.22
    isobutyl acetate 37.18
    tetrachloromethane 20.83
    n-pentyl acetate 42.68
    transcutol 238.49
    n-heptanol 21.4
    ethylbenzene 11.63
    MIBK 54.58
    2-propoxyethanol 114.86
    tert-butanol 61.18
    MTBE 61.55
    2-butoxyethanol 66.86
    propionic acid 42.02
    o-xylene 15.49
    formic acid 39.81
    diethyl ether 79.08
    m-xylene 18.49
    p-xylene 14.46
    chlorobenzene 37.18
    dimethyl carbonate 68.5
    n-octane 1.08
    formamide 88.45
    cyclopentanone 115.08
    2-pentanone 65.65
    anisole 36.39
    cyclopentyl methyl ether 66.49
    gamma-butyrolactone 128.0
    1-methoxy-2-propanol 128.37
    pyridine 70.79
    3-pentanone 49.15
    furfural 107.81
    n-dodecane 0.96
    diethylene glycol 113.05
    diisopropyl ether 20.35
    tert-amyl alcohol 36.82
    acetylacetone 119.84
    n-hexadecane 1.15
    acetophenone 42.62
    methyl propionate 73.62
    isopentyl acetate 58.7
    trichloroethylene 182.56
    n-nonanol 13.9
    cyclohexanol 38.21
    benzyl alcohol 36.86
    2-ethylhexanol 19.35
    isooctanol 20.86
    dipropyl ether 23.96
    1,2-dichlorobenzene 42.28
    ethyl lactate 31.31
    propylene carbonate 65.14
    n-methylformamide 61.6
    2-pentanol 27.09
    n-pentane 1.44
    1-propoxy-2-propanol 62.0
    1-methoxy-2-propyl acetate 98.54
    2-(2-methoxypropoxy) propanol 56.48
    mesitylene 12.3
    ε-caprolactone 86.51
    p-cymene 12.6
    epichlorohydrin 185.72
    1,1,1-trichloroethane 70.22
    2-aminoethanol 37.05
    morpholine-4-carbaldehyde 126.2
    sulfolane 140.85
    2,2,4-trimethylpentane 1.91
    2-methyltetrahydrofuran 69.87
    n-hexyl acetate 38.0
    isooctane 1.73
    2-(2-butoxyethoxy)ethanol 77.53
    sec-butyl acetate 37.54
    tert-butyl acetate 90.63
    decalin 2.38
    glycerin 51.61
    diglyme 162.28
    acrylic acid 46.55
    isopropyl myristate 16.64
    n-butyric acid 72.72
    acetyl acetate 72.64
    di(2-ethylhexyl) phthalate 22.7
    ethyl propionate 39.31
    nitromethane 161.23
    1,2-diethoxyethane 69.42
    benzonitrile 31.84
    trioctyl phosphate 15.71
    1-bromopropane 33.94
    gamma-valerolactone 177.28
    n-decanol 10.07
    triethyl phosphate 27.94
    4-methyl-2-pentanol 23.14
    propionitrile 31.26
    vinylene carbonate 64.42
    1,1,2-trichlorotrifluoroethane 156.53
    DMS 58.81
    cumene 9.97
    2-octanol 12.84
    2-hexanone 32.53
    octyl acetate 19.42
    limonene 14.99
    1,2-dimethoxyethane 121.33
    ethyl orthosilicate 27.88
    tributyl phosphate 18.84
    diacetone alcohol 88.13
    N,N-dimethylaniline 25.45
    acrylonitrile 45.52
    aniline 39.23
    1,3-propanediol 81.38
    bromobenzene 37.07
    dibromomethane 81.47
    1,1,2,2-tetrachloroethane 134.7
    2-methyl-cyclohexyl acetate 40.82
    tetrabutyl urea 24.09
    diisobutyl methanol 15.9
    2-phenylethanol 47.61
    styrene 13.53
    dioctyl adipate 29.02
    dimethyl sulfate 94.32
    ethyl butyrate 36.14
    methyl lactate 48.82
    butyl lactate 36.25
    diethyl carbonate 31.79
    propanediol butyl ether 39.9
    triethyl orthoformate 34.88
    p-tert-butyltoluene 12.73
    methyl 4-tert-butylbenzoate 49.61
    morpholine 134.18
    tert-butylamine 24.65
    n-dodecanol 7.71
    dimethoxymethane 205.46
    ethylene carbonate 60.0
    cyrene 64.51
    2-ethoxyethyl acetate 83.07
    2-ethylhexyl acetate 41.56
    1,2,4-trichlorobenzene 50.63
    4-methylpyridine 52.16
    dibutyl ether 16.35
    2,6-dimethyl-4-heptanol 15.9
    DEF 66.79
    dimethyl isosorbide 107.37
    tetrachloroethylene 98.22
    eugenol 52.74
    triacetin 54.1
    span 80 40.8
    1,4-butanediol 23.27
    1,1-dichloroethane 61.51
    2-methyl-1-pentanol 28.78
    methyl formate 50.88
    2-methyl-1-butanol 34.98
    n-decane 1.67
    butyronitrile 25.86
    3,7-dimethyl-1-octanol 16.27
    1-chlorooctane 7.99
    1-chlorotetradecane 3.61
    n-nonane 1.32
    undecane 1.22
    tert-butylcyclohexane 2.14
    cyclooctane 1.42
    cyclopentanol 30.78
    tetrahydropyran 81.66
    tert-amyl methyl ether 37.12
    2,5,8-trioxanonane 108.68
    1-hexene 5.69
    2-isopropoxyethanol 62.47
    2,2,2-trifluoroethanol 45.91
    methyl butyrate 41.11

    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