Naphthoherniarin

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  • Identifiers

    CAS number
    114032-22-3

    Molecular formula
    C22H16O6

    SMILES
    CC1=CC(=C2C(=C1)C(=O)C=C(C2=O)OC)C3=C(C=C4C(=C3)C=CC(=O)O4)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 48.42%
    Fruity 38.0%
    Powdery 34.74%
    Vanilla 32.24%
    Caramellic 30.93%
    Coumarinic 29.86%
    Floral 29.52%
    Creamy 28.96%
    Phenolic 26.07%
    Hay 24.81%

     

    Flavor
    Bitter 92.71%
    Odorless 22.53%
    Lovage 19.79%
    Parsley 19.43%
    Cedarleaf 19.01%
    Bland 18.95%
    Sweet-like 18.89%
    Nitrile 18.65%
    Ripe apricot 18.46%
    Red fruit 18.26%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    5.97 (weak acid)

    Molecular weight
    376.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    782°C

    Melting point expt.

    • 285 °C

    Flash point

    • 237.41 ˚C est.

  • Synonyms

    • Naphthoherniarin
    • NSC628363
    • 2-Methoxy-8-(7-methoxy-2-oxo-2H-chromen-6-yl)-6-methylnaphthoquinone
    • CHEBI:169827
    • DTXSID901134053
    • 2-methoxy-8-(7-methoxy-2-oxochromen-6-yl)-6-methylnaphthalene-1,4-dione
    • NSC-628363
    • 114032-22-3
    • 2-Methoxy-8-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-6-methyl-1,4-naphthalenedione
    • 2-Methoxy-8-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-6-methyl-1,4-naphthalenedione, 9CI
    • 2-Methoxy-8-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-6-methylnaphthalene-1,4-dione
    • 2-methoxy-8-(7-methoxy-2-oxo-2H-chromen-6-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione
    • 2-methoxy-8-(7-methoxy-2-oxo-chromen-6-yl)-6-methyl-naphthalene-1,4-dione
    • 114032-22-3

  • Applications

    Naphthoherniarin (CAS 114032-22-3) is primarily used as a fragrance ingredient and fixative in perfumery and cosmetics; it also serves as an odorant component in household cleaners and other consumer detergents; industrially, it is an intermediate for the synthesis of specialty aromatic compounds and their derivatives used in coatings, inks, and related materials; and it may be employed as a precursor for other polymer-related applications depending on formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.33
    methanol 0.34
    isopropanol 0.27
    water 0.0
    ethyl acetate 2.02
    n-propanol 0.4
    acetone 3.77
    n-butanol 0.3
    acetonitrile 1.92
    DMF 10.01
    toluene 0.9
    isobutanol 0.36
    1,4-dioxane 6.23
    methyl acetate 3.92
    THF 14.21
    2-butanone 4.7
    n-pentanol 0.31
    sec-butanol 0.34
    n-hexane 0.01
    ethylene glycol 0.24
    NMP 17.62
    cyclohexane 0.02
    DMSO 11.39
    n-butyl acetate 1.64
    n-octanol 0.21
    chloroform 7.95
    n-propyl acetate 2.05
    acetic acid 3.17
    dichloromethane 9.6
    cyclohexanone 7.75
    propylene glycol 0.19
    isopropyl acetate 1.37
    DMAc 24.87
    2-ethoxyethanol 2.08
    isopentanol 0.45
    n-heptane 0.01
    ethyl formate 1.32
    1,2-dichloroethane 6.18
    n-hexanol 0.23
    2-methoxyethanol 3.28
    isobutyl acetate 1.3
    tetrachloromethane 0.26
    n-pentyl acetate 1.3
    transcutol 5.77
    n-heptanol 0.31
    ethylbenzene 0.49
    MIBK 1.45
    2-propoxyethanol 3.12
    tert-butanol 0.42
    MTBE 0.57
    2-butoxyethanol 2.11
    propionic acid 1.46
    o-xylene 0.64
    formic acid 1.21
    diethyl ether 0.65
    m-xylene 0.43
    p-xylene 0.85
    chlorobenzene 1.7
    dimethyl carbonate 3.29
    n-octane 0.01
    formamide 2.45
    cyclopentanone 11.87
    2-pentanone 2.07
    anisole 1.91
    cyclopentyl methyl ether 1.96
    gamma-butyrolactone 12.46
    1-methoxy-2-propanol 1.92
    pyridine 8.95
    3-pentanone 2.62
    furfural 10.46
    n-dodecane 0.01
    diethylene glycol 2.86
    diisopropyl ether 0.16
    tert-amyl alcohol 0.5
    acetylacetone 4.79
    n-hexadecane 0.02
    acetophenone 3.39
    methyl propionate 3.17
    isopentyl acetate 2.0
    trichloroethylene 17.49
    n-nonanol 0.3
    cyclohexanol 0.59
    benzyl alcohol 1.93
    2-ethylhexanol 0.37
    isooctanol 0.4
    dipropyl ether 0.62
    1,2-dichlorobenzene 1.95
    ethyl lactate 1.42
    propylene carbonate 3.68
    n-methylformamide 2.91
    2-pentanol 0.18
    n-pentane 0.01
    1-propoxy-2-propanol 1.75
    1-methoxy-2-propyl acetate 3.55
    2-(2-methoxypropoxy) propanol 3.53
    mesitylene 0.22
    ε-caprolactone 5.9
    p-cymene 0.46
    epichlorohydrin 17.25
    1,1,1-trichloroethane 2.58
    2-aminoethanol 0.38
    morpholine-4-carbaldehyde 14.11
    sulfolane 17.39
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.79
    n-hexyl acetate 1.21
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.1
    sec-butyl acetate 1.39
    tert-butyl acetate 1.66
    decalin 0.04
    glycerin 0.83
    diglyme 8.76
    acrylic acid 2.27
    isopropyl myristate 0.76
    n-butyric acid 1.31
    acetyl acetate 2.01
    di(2-ethylhexyl) phthalate 1.49
    ethyl propionate 2.16
    nitromethane 10.25
    1,2-diethoxyethane 2.22
    benzonitrile 2.47
    trioctyl phosphate 0.7
    1-bromopropane 1.03
    gamma-valerolactone 16.91
    n-decanol 0.24
    triethyl phosphate 1.77
    4-methyl-2-pentanol 0.22
    propionitrile 1.71
    vinylene carbonate 4.0
    1,1,2-trichlorotrifluoroethane 11.83
    DMS 3.47
    cumene 0.38
    2-octanol 0.18
    2-hexanone 2.37
    octyl acetate 0.9
    limonene 0.43
    1,2-dimethoxyethane 6.99
    ethyl orthosilicate 1.5
    tributyl phosphate 1.01
    diacetone alcohol 2.61
    N,N-dimethylaniline 1.54
    acrylonitrile 3.69
    aniline 1.97
    1,3-propanediol 0.72
    bromobenzene 1.6
    dibromomethane 3.29
    1,1,2,2-tetrachloroethane 10.58
    2-methyl-cyclohexyl acetate 2.14
    tetrabutyl urea 1.89
    diisobutyl methanol 0.32
    2-phenylethanol 2.08
    styrene 0.63
    dioctyl adipate 1.69
    dimethyl sulfate 7.13
    ethyl butyrate 1.7
    methyl lactate 1.96
    butyl lactate 1.39
    diethyl carbonate 1.61
    propanediol butyl ether 1.0
    triethyl orthoformate 1.74
    p-tert-butyltoluene 0.36
    methyl 4-tert-butylbenzoate 3.45
    morpholine 6.51
    tert-butylamine 0.17
    n-dodecanol 0.19
    dimethoxymethane 5.29
    ethylene carbonate 2.91
    cyrene 4.63
    2-ethoxyethyl acetate 3.03
    2-ethylhexyl acetate 1.69
    1,2,4-trichlorobenzene 3.61
    4-methylpyridine 5.38
    dibutyl ether 0.53
    2,6-dimethyl-4-heptanol 0.32
    DEF 4.24
    dimethyl isosorbide 8.21
    tetrachloroethylene 5.79
    eugenol 3.7
    triacetin 2.79
    span 80 1.79
    1,4-butanediol 0.31
    1,1-dichloroethane 2.46
    2-methyl-1-pentanol 0.53
    methyl formate 2.92
    2-methyl-1-butanol 0.45
    n-decane 0.02
    butyronitrile 1.06
    3,7-dimethyl-1-octanol 0.38
    1-chlorooctane 0.17
    1-chlorotetradecane 0.1
    n-nonane 0.01
    undecane 0.02
    tert-butylcyclohexane 0.03
    cyclooctane 0.01
    cyclopentanol 0.84
    tetrahydropyran 2.58
    tert-amyl methyl ether 0.64
    2,5,8-trioxanonane 6.87
    1-hexene 0.09
    2-isopropoxyethanol 1.61
    2,2,2-trifluoroethanol 1.42
    methyl butyrate 2.68

    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