Isoeugenitin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    519-18-6

    Molecular formula
    C12H12O4

    SMILES
    CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 54.52%
    Burnt 40.09%
    Sweet 39.18%
    Spicy 34.95%
    Smoky 32.91%
    Woody 31.45%
    Caramellic 27.81%
    Medicinal 27.27%
    Roasted 26.66%
    Dry 26.5%

     

    Flavor
    Bitter 64.81%
    Eugenol 22.24%
    Parsley 22.15%
    Flat 20.94%
    Soybean 20.77%
    Phenolic 20.74%
    Cedarleaf 20.72%
    Ham 20.63%
    Allspice 20.63%
    Ripe apricot 20.58%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.07 (weak base)

    Molecular weight
    220.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    509°C

    Melting point expt.

    • 147.5 - 148 °C

    Flash point

    • 152.91 ˚C est.

  • Synonyms

    • Isoeugenitin
    • X5SHN96AQD
    • 5-hydroxy-7-methoxy-2,8-dimethyl-4h-1-benzopyran-4-one
    • 7-Methoxy-2,8-dimethyl-5-oxidanyl-chromen-4-one
    • 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,8-dimethyl-
    • 3-amino-4-(4-toluidino)benzoic acid
    • 5-HYDROXY-7-METHOXY-2,8-DIMETHYLCHROMEN-4-ONE
    • RefChem:149323
    • 3-Amino-4-((4-methylphenyl)amino)benzoic acid
    • 3-Amino-4-[(4-methylphenyl)amino]benzoic acid
    • UNII-X5SHN96AQD
    • 519-18-6
    • SCHEMBL30105701
    • CHEBI:174117
    • DTXSID901211170
    • 519-18-6

  • Applications

    Isoeugenitin (CAS 519-18-6) is commonly used as an aroma component in perfumery and cosmetics, where it may function as an odorant or fixative; it is also considered as a fragrance ingredient in household cleaning products, and can serve as an intermediate in the synthesis of other aroma compounds in industrial manufacturing; on a potential basis, it may be evaluated for flavor/aroma applications in foods, subject to regulatory controls and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.0
    methanol 6.38
    isopropanol 4.15
    water 0.01
    ethyl acetate 17.74
    n-propanol 5.1
    acetone 25.31
    n-butanol 5.55
    acetonitrile 15.22
    DMF 90.57
    toluene 4.55
    isobutanol 5.46
    1,4-dioxane 37.23
    methyl acetate 25.54
    THF 123.36
    2-butanone 22.44
    n-pentanol 5.08
    sec-butanol 4.64
    n-hexane 0.28
    ethylene glycol 4.35
    NMP 99.42
    cyclohexane 0.35
    DMSO 114.04
    n-butyl acetate 16.16
    n-octanol 5.32
    chloroform 27.33
    n-propyl acetate 15.77
    acetic acid 13.7
    dichloromethane 36.66
    cyclohexanone 42.41
    propylene glycol 3.44
    isopropyl acetate 11.16
    DMAc 88.06
    2-ethoxyethanol 16.93
    isopentanol 6.9
    n-heptane 0.36
    ethyl formate 15.36
    1,2-dichloroethane 29.48
    n-hexanol 7.12
    2-methoxyethanol 36.56
    isobutyl acetate 12.2
    tetrachloromethane 2.95
    n-pentyl acetate 11.5
    transcutol 34.02
    n-heptanol 5.0
    ethylbenzene 3.98
    MIBK 14.58
    2-propoxyethanol 29.51
    tert-butanol 8.24
    MTBE 6.97
    2-butoxyethanol 14.95
    propionic acid 11.06
    o-xylene 4.28
    formic acid 7.19
    diethyl ether 6.14
    m-xylene 4.85
    p-xylene 6.22
    chlorobenzene 11.02
    dimethyl carbonate 20.81
    n-octane 0.21
    formamide 15.05
    cyclopentanone 83.11
    2-pentanone 18.75
    anisole 13.54
    cyclopentyl methyl ether 28.59
    gamma-butyrolactone 100.11
    1-methoxy-2-propanol 23.91
    pyridine 26.1
    3-pentanone 15.65
    furfural 73.6
    n-dodecane 0.31
    diethylene glycol 31.73
    diisopropyl ether 2.16
    tert-amyl alcohol 7.46
    acetylacetone 34.64
    n-hexadecane 0.39
    acetophenone 17.85
    methyl propionate 24.36
    isopentyl acetate 15.72
    trichloroethylene 60.02
    n-nonanol 5.47
    cyclohexanol 9.04
    benzyl alcohol 12.31
    2-ethylhexanol 7.03
    isooctanol 5.07
    dipropyl ether 6.72
    1,2-dichlorobenzene 13.59
    ethyl lactate 12.39
    propylene carbonate 39.84
    n-methylformamide 27.78
    2-pentanol 3.55
    n-pentane 0.16
    1-propoxy-2-propanol 18.28
    1-methoxy-2-propyl acetate 24.23
    2-(2-methoxypropoxy) propanol 20.49
    mesitylene 3.05
    ε-caprolactone 37.17
    p-cymene 4.59
    epichlorohydrin 106.99
    1,1,1-trichloroethane 19.44
    2-aminoethanol 5.71
    morpholine-4-carbaldehyde 76.01
    sulfolane 121.62
    2,2,4-trimethylpentane 0.32
    2-methyltetrahydrofuran 42.72
    n-hexyl acetate 15.52
    isooctane 0.26
    2-(2-butoxyethoxy)ethanol 20.72
    sec-butyl acetate 10.2
    tert-butyl acetate 15.97
    decalin 0.73
    glycerin 12.0
    diglyme 45.82
    acrylic acid 12.86
    isopropyl myristate 6.54
    n-butyric acid 13.97
    acetyl acetate 13.76
    di(2-ethylhexyl) phthalate 10.12
    ethyl propionate 16.72
    nitromethane 57.75
    1,2-diethoxyethane 11.53
    benzonitrile 16.89
    trioctyl phosphate 7.36
    1-bromopropane 8.49
    gamma-valerolactone 91.42
    n-decanol 4.22
    triethyl phosphate 11.75
    4-methyl-2-pentanol 3.78
    propionitrile 11.74
    vinylene carbonate 35.69
    1,1,2-trichlorotrifluoroethane 55.08
    DMS 22.1
    cumene 3.81
    2-octanol 3.83
    2-hexanone 16.26
    octyl acetate 8.63
    limonene 5.59
    1,2-dimethoxyethane 43.87
    ethyl orthosilicate 10.4
    tributyl phosphate 9.08
    diacetone alcohol 24.31
    N,N-dimethylaniline 11.24
    acrylonitrile 21.01
    aniline 10.09
    1,3-propanediol 10.98
    bromobenzene 9.71
    dibromomethane 18.12
    1,1,2,2-tetrachloroethane 40.32
    2-methyl-cyclohexyl acetate 15.6
    tetrabutyl urea 12.53
    diisobutyl methanol 4.7
    2-phenylethanol 15.0
    styrene 3.59
    dioctyl adipate 11.2
    dimethyl sulfate 54.58
    ethyl butyrate 13.03
    methyl lactate 16.66
    butyl lactate 11.17
    diethyl carbonate 10.83
    propanediol butyl ether 12.19
    triethyl orthoformate 11.1
    p-tert-butyltoluene 4.05
    methyl 4-tert-butylbenzoate 19.49
    morpholine 43.74
    tert-butylamine 3.5
    n-dodecanol 3.22
    dimethoxymethane 48.71
    ethylene carbonate 28.16
    cyrene 29.95
    2-ethoxyethyl acetate 19.09
    2-ethylhexyl acetate 13.03
    1,2,4-trichlorobenzene 18.22
    4-methylpyridine 27.2
    dibutyl ether 5.7
    2,6-dimethyl-4-heptanol 4.7
    DEF 29.32
    dimethyl isosorbide 44.73
    tetrachloroethylene 23.17
    eugenol 20.07
    triacetin 17.38
    span 80 13.1
    1,4-butanediol 4.5
    1,1-dichloroethane 16.49
    2-methyl-1-pentanol 6.91
    methyl formate 31.39
    2-methyl-1-butanol 6.44
    n-decane 0.49
    butyronitrile 11.96
    3,7-dimethyl-1-octanol 6.01
    1-chlorooctane 3.47
    1-chlorotetradecane 1.58
    n-nonane 0.39
    undecane 0.39
    tert-butylcyclohexane 0.71
    cyclooctane 0.17
    cyclopentanol 15.25
    tetrahydropyran 21.57
    tert-amyl methyl ether 7.44
    2,5,8-trioxanonane 33.88
    1-hexene 1.66
    2-isopropoxyethanol 13.31
    2,2,2-trifluoroethanol 12.0
    methyl butyrate 21.66

    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