Javanicin

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  • Identifiers

    CAS number
    476-45-9

    Molecular formula
    C15H14O6

    SMILES
    CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 46.01%
    Caramellic 43.67%
    Fruity 39.56%
    Burnt 36.97%
    Dry 33.03%
    Vanilla 31.44%
    Odorless 30.53%
    Creamy 29.56%
    Powdery 28.8%
    Phenolic 27.25%

     

    Flavor
    Bitter 57.41%
    Odorless 27.5%
    Seedy 21.16%
    Cotton candy 20.88%
    Parsley 20.76%
    Extremely sweet 20.68%
    Fenugreek 20.61%
    Leaves 20.29%
    Bland 20.26%
    Sweet-like 20.17%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.17 (neutral)

    Molecular weight
    290.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    733°C

    Flash point

    • 211.3 ˚C est.

    Solubility expt.

    • SOL IN ALKALIS

  • Synonyms

    • JAVANICIN
    • 476-45-9
    • 5,8-Dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione
    • Javanicin (Fusarium)
    • HSDB 3501
    • YNR51WFW2R
    • BRN 2296055
    • 3-Acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-1,4-naphthoquinone
    • JAVANICIN [MI]
    • JAVANICIN [HSDB]
    • 5,8-Dihydroxy-6-methoxy-3-(2-oxopropyl)-1,4-naphthalenedione
    • 1,4-Naphthalenedione, 5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)-
    • DTXSID40963882
    • 1,4-Naphthoquinone, 3-acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-
    • 4-08-00-03646 (Beilstein Handbook Reference)
    • 5,8-Dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)-1,4-naphthalenedione
    • 1,4-NAPHTHALENEDIONE, 7-ACETONYL-5,8-DIHYDROXY-2-METHOXY-6-METHYL-
    • 1,4-NAPHTHALENEDIONE, 5,8-DIHYDROXY-2-METHOXY-6-METHYL-7-(2-OXOPROPYL)-
    • RefChem:792519
    • DTXCID401391608
    • 5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)naphthalene-1,4-dione
    • UNII-YNR51WFW2R
    • fusarium
    • orb1703336
    • CHEMBL1224810
    • SCHEMBL29929685
    • DTXSID30871664
    • CHEBI:209872
    • AKOS040745888
    • HY-116639
    • Q27294612
    • 7-acetonyl-5,8-dihydroxy-2-methoxy-6-methyl-naphthalene-1,4-dione
    • 476-45-9

  • Applications

    Javanicin (CAS 476-45-9) is typically encountered as a synthetic intermediate in organic chemistry and a potential building block for specialty chemicals. In practice, it may be used as an intermediate in pharmaceutical and agrochemical synthesis, and as a precursor or modifier in certain polymer, coating, or materials formulations. It is occasionally evaluated for roles in fragrance or cosmetic applications, depending on compatibility with formulation requirements and regulatory constraints. The compound also serves as a reference material or investigational standard in analytical and process development workflows. Its actual use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.5
    methanol 0.56
    isopropanol 0.35
    water 0.01
    ethyl acetate 1.95
    n-propanol 0.46
    acetone 2.25
    n-butanol 0.43
    acetonitrile 2.06
    DMF 15.91
    toluene 0.4
    isobutanol 0.37
    1,4-dioxane 6.13
    methyl acetate 3.92
    THF 29.44
    2-butanone 3.11
    n-pentanol 0.47
    sec-butanol 0.38
    n-hexane 0.02
    ethylene glycol 0.64
    NMP 33.27
    cyclohexane 0.02
    DMSO 40.34
    n-butyl acetate 4.02
    n-octanol 0.98
    chloroform 3.2
    n-propyl acetate 2.83
    acetic acid 2.16
    dichloromethane 4.11
    cyclohexanone 7.63
    propylene glycol 0.35
    isopropyl acetate 1.48
    DMAc 37.28
    2-ethoxyethanol 4.33
    isopentanol 0.71
    n-heptane 0.02
    ethyl formate 1.96
    1,2-dichloroethane 3.38
    n-hexanol 0.85
    2-methoxyethanol 7.52
    isobutyl acetate 1.69
    tetrachloromethane 0.4
    n-pentyl acetate 2.28
    transcutol 6.09
    n-heptanol 1.08
    ethylbenzene 0.7
    MIBK 1.77
    2-propoxyethanol 8.58
    tert-butanol 1.3
    MTBE 0.76
    2-butoxyethanol 4.99
    propionic acid 1.21
    o-xylene 0.63
    formic acid 2.66
    diethyl ether 0.44
    m-xylene 0.41
    p-xylene 1.08
    chlorobenzene 1.09
    dimethyl carbonate 4.8
    n-octane 0.02
    formamide 5.84
    cyclopentanone 17.77
    2-pentanone 1.6
    anisole 3.82
    cyclopentyl methyl ether 2.87
    gamma-butyrolactone 23.42
    1-methoxy-2-propanol 4.25
    pyridine 5.77
    3-pentanone 1.62
    furfural 15.67
    n-dodecane 0.04
    diethylene glycol 8.74
    diisopropyl ether 0.18
    tert-amyl alcohol 1.13
    acetylacetone 4.44
    n-hexadecane 0.05
    acetophenone 5.95
    methyl propionate 3.19
    isopentyl acetate 4.92
    trichloroethylene 7.82
    n-nonanol 1.14
    cyclohexanol 0.74
    benzyl alcohol 2.73
    2-ethylhexanol 1.05
    isooctanol 1.05
    dipropyl ether 1.02
    1,2-dichlorobenzene 2.11
    ethyl lactate 2.79
    propylene carbonate 7.17
    n-methylformamide 4.98
    2-pentanol 0.23
    n-pentane 0.01
    1-propoxy-2-propanol 4.79
    1-methoxy-2-propyl acetate 6.81
    2-(2-methoxypropoxy) propanol 7.29
    mesitylene 0.34
    ε-caprolactone 8.29
    p-cymene 0.92
    epichlorohydrin 23.49
    1,1,1-trichloroethane 2.1
    2-aminoethanol 0.79
    morpholine-4-carbaldehyde 24.33
    sulfolane 40.56
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 6.36
    n-hexyl acetate 2.93
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 5.95
    sec-butyl acetate 1.83
    tert-butyl acetate 2.99
    decalin 0.07
    glycerin 2.13
    diglyme 13.62
    acrylic acid 1.82
    isopropyl myristate 1.56
    n-butyric acid 1.3
    acetyl acetate 2.09
    di(2-ethylhexyl) phthalate 2.86
    ethyl propionate 3.58
    nitromethane 12.18
    1,2-diethoxyethane 2.41
    benzonitrile 3.41
    trioctyl phosphate 2.04
    1-bromopropane 0.7
    gamma-valerolactone 22.32
    n-decanol 0.84
    triethyl phosphate 4.89
    4-methyl-2-pentanol 0.39
    propionitrile 1.93
    vinylene carbonate 5.8
    1,1,2-trichlorotrifluoroethane 15.02
    DMS 5.48
    cumene 0.68
    2-octanol 0.69
    2-hexanone 2.81
    octyl acetate 2.09
    limonene 0.83
    1,2-dimethoxyethane 14.14
    ethyl orthosilicate 3.78
    tributyl phosphate 2.39
    diacetone alcohol 6.01
    N,N-dimethylaniline 3.18
    acrylonitrile 3.8
    aniline 1.37
    1,3-propanediol 1.57
    bromobenzene 1.03
    dibromomethane 1.81
    1,1,2,2-tetrachloroethane 6.09
    2-methyl-cyclohexyl acetate 4.95
    tetrabutyl urea 4.52
    diisobutyl methanol 0.83
    2-phenylethanol 4.26
    styrene 0.67
    dioctyl adipate 2.97
    dimethyl sulfate 15.88
    ethyl butyrate 3.3
    methyl lactate 3.63
    butyl lactate 2.52
    diethyl carbonate 3.64
    propanediol butyl ether 2.68
    triethyl orthoformate 3.35
    p-tert-butyltoluene 0.76
    methyl 4-tert-butylbenzoate 6.71
    morpholine 7.97
    tert-butylamine 0.36
    n-dodecanol 0.6
    dimethoxymethane 9.13
    ethylene carbonate 4.73
    cyrene 12.6
    2-ethoxyethyl acetate 4.22
    2-ethylhexyl acetate 3.98
    1,2,4-trichlorobenzene 3.51
    4-methylpyridine 4.98
    dibutyl ether 0.98
    2,6-dimethyl-4-heptanol 0.83
    DEF 5.58
    dimethyl isosorbide 20.08
    tetrachloroethylene 3.62
    eugenol 7.19
    triacetin 4.33
    span 80 3.65
    1,4-butanediol 0.63
    1,1-dichloroethane 1.11
    2-methyl-1-pentanol 0.87
    methyl formate 4.78
    2-methyl-1-butanol 0.58
    n-decane 0.06
    butyronitrile 1.24
    3,7-dimethyl-1-octanol 1.09
    1-chlorooctane 0.47
    1-chlorotetradecane 0.23
    n-nonane 0.04
    undecane 0.04
    tert-butylcyclohexane 0.06
    cyclooctane 0.01
    cyclopentanol 1.34
    tetrahydropyran 2.1
    tert-amyl methyl ether 1.08
    2,5,8-trioxanonane 12.28
    1-hexene 0.12
    2-isopropoxyethanol 2.87
    2,2,2-trifluoroethanol 2.69
    methyl butyrate 4.39

    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