Dehydroneotenone

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  • Identifiers

    CAS number
    1242-81-5

    Molecular formula
    C19H12O6

    SMILES
    COC1=CC2=C(C=C1C3=COC4=C(C3=O)C=C5C=COC5=C4)OCO2

    Safety labels

  • Odor profile

    Fragrance
    Sweet 46.12%
    Fruity 40.68%
    Floral 39.72%
    Phenolic 34.08%
    Powdery 33.19%
    Vanilla 32.05%
    Spicy 31.89%
    Berry 24.48%
    Aromatic 23.94%
    Burnt 23.37%

     

    Flavor
    Bitter 97.58%
    Cedarleaf 17.67%
    Parsley 17.52%
    Sweet-like 17.32%
    Very strong 17.22%
    Indole 16.97%
    Lovage 16.89%
    Cereal 16.5%
    Eugenol 16.44%
    Ripe apricot 16.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    5.8 (weak acid)

    Molecular weight
    336.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    531°C

    Melting point expt.

    • 240 - 241 °C

    Flash point

    • 242.89 ˚C est.

  • Synonyms

    • Dehydroneotenone
    • 1242-81-5
    • NEOTENONE, DEHYDRO
    • 6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-5-one
    • 6-(6-Methoxy-1,3-benzodioxol-5-yl)-5H-furo[3,2-g][1]benzopyran-5-one
    • NSC-361415
    • 5H-Furo(3,2-g)(1)benzopyran-5-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-
    • 5H-Furo[3,2-g][1]benzopyran-5-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-
    • Neotenone, dehydro-
    • NSC361415
    • NSC 361415
    • 8YEV47XE34
    • DTXSID40924756
    • CHEBI:174527
    • LMPK12050067
    • 6-(6-methoxy-1,3-benzodioxol-5-yl)uro[3,2-g]chromen-5-one
    • 6-(6-Methoxy-2H-1,3-benzodioxol-5-yl)-5H-furo[3,2-g][1]benzopyran-5-one
    • 1242-81-5

  • Applications

    Dehydroneotenone, CAS 1242-81-5, is commonly used as an intermediate and/or odorant in fragrance and cosmetic applications. Practical uses include serving as a building block for fragrance synthesis, acting as a solvent or reaction medium in chemical manufacturing, serving as a precursor for more complex odorant compounds, being used in coatings, paints, and inks as a solvent or processing aid, and potentially functioning as an additive or precursor for polymer/plastics formulations in industry. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.35
    methanol 1.21
    isopropanol 1.77
    water 0.04
    ethyl acetate 10.93
    n-propanol 1.77
    acetone 16.19
    n-butanol 1.6
    acetonitrile 13.07
    DMF 29.01
    toluene 3.45
    isobutanol 1.58
    1,4-dioxane 34.89
    methyl acetate 16.76
    THF 42.46
    2-butanone 14.64
    n-pentanol 1.54
    sec-butanol 1.64
    n-hexane 0.06
    ethylene glycol 4.13
    NMP 18.3
    cyclohexane 0.29
    DMSO 54.11
    n-butyl acetate 4.72
    n-octanol 1.7
    chloroform 14.99
    n-propyl acetate 8.15
    acetic acid 14.68
    dichloromethane 18.42
    cyclohexanone 19.1
    propylene glycol 1.76
    isopropyl acetate 8.05
    DMAc 56.43
    2-ethoxyethanol 12.1
    isopentanol 1.98
    n-heptane 0.16
    ethyl formate 6.73
    1,2-dichloroethane 12.37
    n-hexanol 1.14
    2-methoxyethanol 16.45
    isobutyl acetate 5.11
    tetrachloromethane 1.24
    n-pentyl acetate 4.94
    transcutol 37.21
    n-heptanol 1.65
    ethylbenzene 1.74
    MIBK 5.67
    2-propoxyethanol 11.2
    tert-butanol 2.46
    MTBE 2.26
    2-butoxyethanol 7.88
    propionic acid 7.27
    o-xylene 2.35
    formic acid 8.02
    diethyl ether 3.67
    m-xylene 1.73
    p-xylene 2.89
    chlorobenzene 4.46
    dimethyl carbonate 17.6
    n-octane 0.13
    formamide 20.19
    cyclopentanone 27.07
    2-pentanone 7.83
    anisole 8.08
    cyclopentyl methyl ether 8.43
    gamma-butyrolactone 34.82
    1-methoxy-2-propanol 10.04
    pyridine 28.0
    3-pentanone 10.07
    furfural 28.0
    n-dodecane 0.21
    diethylene glycol 16.07
    diisopropyl ether 1.36
    tert-amyl alcohol 2.05
    acetylacetone 22.16
    n-hexadecane 0.27
    acetophenone 11.5
    methyl propionate 12.2
    isopentyl acetate 5.45
    trichloroethylene 29.91
    n-nonanol 2.29
    cyclohexanol 3.45
    benzyl alcohol 7.52
    2-ethylhexanol 1.49
    isooctanol 1.84
    dipropyl ether 3.79
    1,2-dichlorobenzene 4.7
    ethyl lactate 5.93
    propylene carbonate 11.45
    n-methylformamide 12.98
    2-pentanol 1.25
    n-pentane 0.05
    1-propoxy-2-propanol 7.28
    1-methoxy-2-propyl acetate 11.79
    2-(2-methoxypropoxy) propanol 14.1
    mesitylene 1.07
    ε-caprolactone 17.22
    p-cymene 1.53
    epichlorohydrin 41.2
    1,1,1-trichloroethane 7.48
    2-aminoethanol 3.3
    morpholine-4-carbaldehyde 39.36
    sulfolane 32.14
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 12.89
    n-hexyl acetate 5.54
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 14.51
    sec-butyl acetate 5.88
    tert-butyl acetate 7.98
    decalin 0.22
    glycerin 8.04
    diglyme 34.08
    acrylic acid 11.71
    isopropyl myristate 3.9
    n-butyric acid 6.64
    acetyl acetate 14.09
    di(2-ethylhexyl) phthalate 4.58
    ethyl propionate 8.92
    nitromethane 54.96
    1,2-diethoxyethane 12.32
    benzonitrile 9.91
    trioctyl phosphate 2.89
    1-bromopropane 2.58
    gamma-valerolactone 45.08
    n-decanol 1.93
    triethyl phosphate 5.69
    4-methyl-2-pentanol 1.16
    propionitrile 8.59
    vinylene carbonate 14.16
    1,1,2-trichlorotrifluoroethane 31.05
    DMS 13.13
    cumene 1.23
    2-octanol 1.24
    2-hexanone 6.68
    octyl acetate 4.35
    limonene 1.58
    1,2-dimethoxyethane 26.18
    ethyl orthosilicate 5.12
    tributyl phosphate 3.89
    diacetone alcohol 10.2
    N,N-dimethylaniline 5.22
    acrylonitrile 18.46
    aniline 7.72
    1,3-propanediol 6.49
    bromobenzene 4.4
    dibromomethane 7.44
    1,1,2,2-tetrachloroethane 20.62
    2-methyl-cyclohexyl acetate 6.46
    tetrabutyl urea 6.93
    diisobutyl methanol 1.5
    2-phenylethanol 6.0
    styrene 2.36
    dioctyl adipate 6.63
    dimethyl sulfate 26.63
    ethyl butyrate 6.27
    methyl lactate 9.9
    butyl lactate 4.82
    diethyl carbonate 6.38
    propanediol butyl ether 5.18
    triethyl orthoformate 6.99
    p-tert-butyltoluene 1.21
    methyl 4-tert-butylbenzoate 9.18
    morpholine 26.24
    tert-butylamine 0.93
    n-dodecanol 1.65
    dimethoxymethane 25.51
    ethylene carbonate 12.89
    cyrene 14.04
    2-ethoxyethyl acetate 12.08
    2-ethylhexyl acetate 4.36
    1,2,4-trichlorobenzene 8.22
    4-methylpyridine 14.28
    dibutyl ether 3.86
    2,6-dimethyl-4-heptanol 1.5
    DEF 14.4
    dimethyl isosorbide 23.11
    tetrachloroethylene 12.26
    eugenol 10.33
    triacetin 14.01
    span 80 7.58
    1,4-butanediol 3.26
    1,1-dichloroethane 6.48
    2-methyl-1-pentanol 1.85
    methyl formate 12.95
    2-methyl-1-butanol 1.69
    n-decane 0.3
    butyronitrile 4.6
    3,7-dimethyl-1-octanol 2.18
    1-chlorooctane 1.18
    1-chlorotetradecane 0.76
    n-nonane 0.21
    undecane 0.25
    tert-butylcyclohexane 0.12
    cyclooctane 0.12
    cyclopentanol 4.3
    tetrahydropyran 12.47
    tert-amyl methyl ether 2.33
    2,5,8-trioxanonane 28.6
    1-hexene 0.34
    2-isopropoxyethanol 8.37
    2,2,2-trifluoroethanol 12.47
    methyl butyrate 8.98

    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