Amitenone

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  • Identifiers

    CAS number
    21682-47-3

    Molecular formula
    C53H72O8

    SMILES
    CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)O)O)/C)/C)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 50.63%
    Fruity 43.81%
    Sweet 42.62%
    Woody 41.67%
    Waxy 35.97%
    Balsamic 32.13%
    Citrus 30.14%
    Oily 28.7%
    Fresh 27.9%
    Powdery 26.63%

     

    Flavor
    Herbal 39.33%
    Bitter 30.33%
    Spicy 28.78%
    Woody 27.93%
    Balsam 25.27%
    Oriental 21.53%
    Diterpene 21.16%
    Low 21.0%
    Wood 20.91%
    Balsamic 20.9%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    14.5

    pKa est.
    6.86 (neutral)

    Molecular weight
    837.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    769°C

    Melting point expt.

    • 187 - 188 °C

    Flash point

    • 290.52 ˚C est.

  • Synonyms

    • Amitenone
    • Methylenediboviquinone-4,4
    • Methylenebis[2,5-dihydroxy-4-geranylgeranyl-3,6-benzoquinone]
    • Methylenebis(2,5-dihydroxy-4-all-trans-gerangeranyl-3,6-benzoquinone)
    • 2,2'-Methylenebis[3,6-dihydroxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)]-2,5-cyclohexadiene-1,4-dione, 9CI
    • 2-[[2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-1,4-dien-1-yl]methyl]-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione
    • Methylenebis(2,5-dihydroxy-4-geranylgeranyl-3,6-benzoquinone)
    • 2,2'-Methylenebis(3,6-dihydroxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl))-2,5-cyclohexadiene-1,4-dione, 9ci
    • 2-((2,5-dihydroxy-3,6-dioxo-4-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-1,4-dien-1-yl)methyl)-3,6-dihydroxy-5-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-2,5-diene-1,4-dione
    • RefChem:112102
    • 21682-47-3
    • SCHEMBL29352878
    • CHEBI:229840
    • 21682-47-3

  • Applications

    Amitenone (CAS 21682-47-3) is typically used as an intermediate in organic synthesis and may function as a solvent or processing aid in specialty formulations. In fragrance applications, it can serve as an odorant or fixative. In cosmetics and personal care, as well as household products, it may be evaluated as a processing aid or fragrance component. In industrial manufacturing, it may be used as a specialty synthesis intermediate; in polymers and plastics, it can act as a processing additive or compatibility modifier. In coatings and inks, it may be considered as a solvent-related additive or a reactive precursor to influence film properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.82
    methanol 0.81
    isopropanol 0.88
    water 0.0
    ethyl acetate 3.92
    n-propanol 1.81
    acetone 4.11
    n-butanol 1.37
    acetonitrile 0.6
    DMF 16.32
    toluene 2.5
    isobutanol 1.19
    1,4-dioxane 7.97
    methyl acetate 4.8
    THF 30.63
    2-butanone 8.03
    n-pentanol 2.24
    sec-butanol 2.1
    n-hexane 0.31
    ethylene glycol 0.09
    NMP 46.0
    cyclohexane 0.18
    DMSO 10.25
    n-butyl acetate 2.77
    n-octanol 0.98
    chloroform 10.83
    n-propyl acetate 4.09
    acetic acid 3.45
    dichloromethane 7.02
    cyclohexanone 10.58
    propylene glycol 0.58
    isopropyl acetate 3.05
    DMAc 43.89
    2-ethoxyethanol 5.83
    isopentanol 1.14
    n-heptane 0.16
    ethyl formate 2.07
    1,2-dichloroethane 3.52
    n-hexanol 1.15
    2-methoxyethanol 3.97
    isobutyl acetate 2.37
    tetrachloromethane 1.38
    n-pentyl acetate 4.16
    transcutol 10.48
    n-heptanol 1.3
    ethylbenzene 1.77
    MIBK 2.67
    2-propoxyethanol 5.87
    tert-butanol 1.31
    MTBE 3.63
    2-butoxyethanol 5.33
    propionic acid 2.88
    o-xylene 1.84
    formic acid 0.67
    diethyl ether 2.61
    m-xylene 1.58
    p-xylene 2.1
    chlorobenzene 2.84
    dimethyl carbonate 3.59
    n-octane 0.09
    formamide 1.11
    cyclopentanone 18.21
    2-pentanone 4.97
    anisole 4.8
    cyclopentyl methyl ether 7.62
    gamma-butyrolactone 18.96
    1-methoxy-2-propanol 5.63
    pyridine 9.13
    3-pentanone 5.18
    furfural 11.6
    n-dodecane 0.04
    diethylene glycol 1.33
    diisopropyl ether 0.76
    tert-amyl alcohol 3.11
    acetylacetone 6.15
    n-hexadecane 0.05
    acetophenone 6.08
    methyl propionate 5.77
    isopentyl acetate 2.61
    trichloroethylene 12.61
    n-nonanol 1.18
    cyclohexanol 1.66
    benzyl alcohol 3.11
    2-ethylhexanol 0.96
    isooctanol 1.16
    dipropyl ether 2.39
    1,2-dichlorobenzene 2.96
    ethyl lactate 2.97
    propylene carbonate 6.32
    n-methylformamide 3.39
    2-pentanol 1.26
    n-pentane 0.16
    1-propoxy-2-propanol 5.14
    1-methoxy-2-propyl acetate 5.44
    2-(2-methoxypropoxy) propanol 5.5
    mesitylene 0.8
    ε-caprolactone 12.69
    p-cymene 0.68
    epichlorohydrin 17.08
    1,1,1-trichloroethane 4.6
    2-aminoethanol 0.53
    morpholine-4-carbaldehyde 23.8
    sulfolane 32.08
    2,2,4-trimethylpentane 0.2
    2-methyltetrahydrofuran 11.83
    n-hexyl acetate 3.94
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 5.46
    sec-butyl acetate 3.37
    tert-butyl acetate 4.11
    decalin 0.22
    glycerin 0.91
    diglyme 11.82
    acrylic acid 2.86
    isopropyl myristate 1.04
    n-butyric acid 3.73
    acetyl acetate 2.46
    di(2-ethylhexyl) phthalate 1.53
    ethyl propionate 4.12
    nitromethane 6.4
    1,2-diethoxyethane 4.16
    benzonitrile 1.59
    trioctyl phosphate 1.01
    1-bromopropane 2.7
    gamma-valerolactone 30.02
    n-decanol 0.66
    triethyl phosphate 2.23
    4-methyl-2-pentanol 0.77
    propionitrile 1.19
    vinylene carbonate 5.55
    1,1,2-trichlorotrifluoroethane 13.71
    DMS 3.44
    cumene 1.06
    2-octanol 1.04
    2-hexanone 5.73
    octyl acetate 1.65
    limonene 0.97
    1,2-dimethoxyethane 11.91
    ethyl orthosilicate 2.39
    tributyl phosphate 1.11
    diacetone alcohol 5.56
    N,N-dimethylaniline 4.45
    acrylonitrile 1.55
    aniline 2.65
    1,3-propanediol 0.9
    bromobenzene 3.09
    dibromomethane 4.02
    1,1,2,2-tetrachloroethane 11.38
    2-methyl-cyclohexyl acetate 3.45
    tetrabutyl urea 2.09
    diisobutyl methanol 0.56
    2-phenylethanol 2.33
    styrene 1.81
    dioctyl adipate 2.37
    dimethyl sulfate 9.07
    ethyl butyrate 3.05
    methyl lactate 3.5
    butyl lactate 3.57
    diethyl carbonate 1.73
    propanediol butyl ether 3.43
    triethyl orthoformate 3.62
    p-tert-butyltoluene 0.76
    methyl 4-tert-butylbenzoate 5.63
    morpholine 12.24
    tert-butylamine 0.65
    n-dodecanol 0.38
    dimethoxymethane 8.41
    ethylene carbonate 3.92
    cyrene 10.88
    2-ethoxyethyl acetate 6.63
    2-ethylhexyl acetate 2.35
    1,2,4-trichlorobenzene 5.16
    4-methylpyridine 7.17
    dibutyl ether 1.4
    2,6-dimethyl-4-heptanol 0.56
    DEF 9.12
    dimethyl isosorbide 10.14
    tetrachloroethylene 5.98
    eugenol 4.61
    triacetin 5.33
    span 80 4.5
    1,4-butanediol 0.66
    1,1-dichloroethane 3.86
    2-methyl-1-pentanol 2.37
    methyl formate 2.67
    2-methyl-1-butanol 1.76
    n-decane 0.11
    butyronitrile 1.05
    3,7-dimethyl-1-octanol 0.81
    1-chlorooctane 0.63
    1-chlorotetradecane 0.16
    n-nonane 0.09
    undecane 0.06
    tert-butylcyclohexane 0.23
    cyclooctane 0.09
    cyclopentanol 2.81
    tetrahydropyran 7.32
    tert-amyl methyl ether 4.55
    2,5,8-trioxanonane 6.7
    1-hexene 1.26
    2-isopropoxyethanol 4.69
    2,2,2-trifluoroethanol 1.34
    methyl butyrate 5.52

    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