Acoronene

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  • Identifiers

    CAS number
    33983-45-8

    Molecular formula
    C15H22O2

    SMILES
    C[C@H]1CC(=O)[C@@H]([C@]12CC=C(C(=O)C2)C)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 64.54%
    Mint 59.67%
    Herbal 50.37%
    Camphoreous 48.48%
    Spicy 41.79%
    Cooling 36.19%
    Fresh 35.13%
    Tobacco 32.91%
    Cedar 29.03%
    Phenolic 28.27%

     

    Flavor
    Minty 52.23%
    Bitter 46.11%
    Herbal 33.1%
    Fresh 26.39%
    Spice 24.57%
    Mint 24.44%
    Spearmint 24.0%
    Peppermint 23.54%
    Spicy 21.87%
    Basil 21.6%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.7 (neutral)

    Molecular weight
    234.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    356°C

    Flash point

    • 130.13 ˚C est.

  • Synonyms

    • Acoronene
    • (1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro(4.5)dec-7-ene-3,9-dione
    • (1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-3,9-dione
    • RefChem:109302
    • 33983-45-8
    • CHEMBL1164941
    • SCHEMBL31381412
    • 33983-45-8

  • Applications

    Acoronene (CAS 33983-45-8) is primarily encountered in research and materials applications as a model polycyclic aromatic hydrocarbon (PAH) and a building block for larger PAHs and graphene-like nanostructures. It has been explored for organic electronics and optoelectronic applications as a small-molecule semiconductor in experimental devices such as organic field-effect transistors (OFETs) and organic light-emitting diodes (OLEDs), and as a template for supramolecular assemblies on surfaces. In analytical chemistry and environmental monitoring, coronene is used as a reference standard or calibrant for PAH analysis in environmental samples and quality control. It can serve as a precursor in the synthesis of larger PAH systems and carbon-based nanomaterials. In coatings and inks, coronene or its derivatives may be investigated as a pigment precursor or additive to tailor optical properties of formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 348.79
    methanol 522.06
    isopropanol 378.23
    water 3.83
    ethyl acetate 510.37
    n-propanol 388.67
    acetone 745.34
    n-butanol 364.79
    acetonitrile 667.91
    DMF 913.57
    toluene 787.88
    isobutanol 324.96
    1,4-dioxane 1069.47
    methyl acetate 505.86
    THF 1743.64
    2-butanone 573.47
    n-pentanol 156.07
    sec-butanol 250.89
    n-hexane 22.02
    ethylene glycol 67.88
    NMP 750.95
    cyclohexane 88.32
    DMSO 384.64
    n-butyl acetate 250.35
    n-octanol 89.32
    chloroform 1885.81
    n-propyl acetate 226.18
    acetic acid 427.58
    dichloromethane 1313.16
    cyclohexanone 970.56
    propylene glycol 93.81
    isopropyl acetate 372.29
    DMAc 542.25
    2-ethoxyethanol 213.23
    isopentanol 313.51
    n-heptane 12.43
    ethyl formate 325.38
    1,2-dichloroethane 759.51
    n-hexanol 228.29
    2-methoxyethanol 510.68
    isobutyl acetate 164.84
    tetrachloromethane 269.9
    n-pentyl acetate 192.31
    transcutol 557.15
    n-heptanol 108.74
    ethylbenzene 209.05
    MIBK 317.44
    2-propoxyethanol 394.15
    tert-butanol 366.8
    MTBE 317.67
    2-butoxyethanol 201.72
    propionic acid 322.75
    o-xylene 297.91
    formic acid 169.43
    diethyl ether 447.91
    m-xylene 427.41
    p-xylene 274.17
    chlorobenzene 629.53
    dimethyl carbonate 247.04
    n-octane 6.13
    formamide 266.49
    cyclopentanone 1158.24
    2-pentanone 513.04
    anisole 335.2
    cyclopentyl methyl ether 627.3
    gamma-butyrolactone 1164.97
    1-methoxy-2-propanol 424.24
    pyridine 947.24
    3-pentanone 379.35
    furfural 807.42
    n-dodecane 5.16
    diethylene glycol 286.79
    diisopropyl ether 130.74
    tert-amyl alcohol 231.17
    acetylacetone 546.5
    n-hexadecane 6.41
    acetophenone 301.45
    methyl propionate 401.9
    isopentyl acetate 247.6
    trichloroethylene 1512.52
    n-nonanol 80.32
    cyclohexanol 433.63
    benzyl alcohol 278.31
    2-ethylhexanol 113.11
    isooctanol 89.4
    dipropyl ether 117.88
    1,2-dichlorobenzene 461.01
    ethyl lactate 113.34
    propylene carbonate 534.88
    n-methylformamide 472.17
    2-pentanol 228.7
    n-pentane 31.63
    1-propoxy-2-propanol 235.28
    1-methoxy-2-propyl acetate 313.52
    2-(2-methoxypropoxy) propanol 162.3
    mesitylene 215.65
    ε-caprolactone 682.94
    p-cymene 87.86
    epichlorohydrin 1091.25
    1,1,1-trichloroethane 850.47
    2-aminoethanol 155.57
    morpholine-4-carbaldehyde 689.67
    sulfolane 816.31
    2,2,4-trimethylpentane 17.5
    2-methyltetrahydrofuran 857.1
    n-hexyl acetate 265.34
    isooctane 16.67
    2-(2-butoxyethoxy)ethanol 216.79
    sec-butyl acetate 184.02
    tert-butyl acetate 334.16
    decalin 34.5
    glycerin 155.77
    diglyme 437.28
    acrylic acid 295.91
    isopropyl myristate 83.74
    n-butyric acid 476.77
    acetyl acetate 381.95
    di(2-ethylhexyl) phthalate 98.98
    ethyl propionate 219.33
    nitromethane 765.63
    1,2-diethoxyethane 194.79
    benzonitrile 470.13
    trioctyl phosphate 67.89
    1-bromopropane 433.39
    gamma-valerolactone 1138.25
    n-decanol 52.88
    triethyl phosphate 91.71
    4-methyl-2-pentanol 142.62
    propionitrile 553.47
    vinylene carbonate 546.3
    1,1,2-trichlorotrifluoroethane 520.3
    DMS 283.4
    cumene 120.22
    2-octanol 74.83
    2-hexanone 218.98
    octyl acetate 106.4
    limonene 112.65
    1,2-dimethoxyethane 424.69
    ethyl orthosilicate 88.8
    tributyl phosphate 79.79
    diacetone alcohol 292.01
    N,N-dimethylaniline 198.89
    acrylonitrile 643.02
    aniline 592.01
    1,3-propanediol 279.54
    bromobenzene 650.34
    dibromomethane 809.5
    1,1,2,2-tetrachloroethane 1078.35
    2-methyl-cyclohexyl acetate 154.01
    tetrabutyl urea 101.0
    diisobutyl methanol 70.74
    2-phenylethanol 274.93
    styrene 249.65
    dioctyl adipate 113.23
    dimethyl sulfate 350.23
    ethyl butyrate 165.5
    methyl lactate 194.97
    butyl lactate 142.37
    diethyl carbonate 125.49
    propanediol butyl ether 156.76
    triethyl orthoformate 120.9
    p-tert-butyltoluene 87.6
    methyl 4-tert-butylbenzoate 218.2
    morpholine 1056.76
    tert-butylamine 215.3
    n-dodecanol 37.34
    dimethoxymethane 589.72
    ethylene carbonate 470.69
    cyrene 206.96
    2-ethoxyethyl acetate 266.93
    2-ethylhexyl acetate 190.12
    1,2,4-trichlorobenzene 523.35
    4-methylpyridine 959.37
    dibutyl ether 87.15
    2,6-dimethyl-4-heptanol 70.74
    DEF 397.37
    dimethyl isosorbide 325.37
    tetrachloroethylene 708.01
    eugenol 195.65
    triacetin 221.17
    span 80 150.54
    1,4-butanediol 84.56
    1,1-dichloroethane 926.53
    2-methyl-1-pentanol 156.03
    methyl formate 411.55
    2-methyl-1-butanol 284.38
    n-decane 9.96
    butyronitrile 491.49
    3,7-dimethyl-1-octanol 87.32
    1-chlorooctane 64.67
    1-chlorotetradecane 22.1
    n-nonane 8.87
    undecane 6.84
    tert-butylcyclohexane 27.1
    cyclooctane 22.24
    cyclopentanol 463.57
    tetrahydropyran 1082.65
    tert-amyl methyl ether 193.99
    2,5,8-trioxanonane 250.22
    1-hexene 97.01
    2-isopropoxyethanol 158.88
    2,2,2-trifluoroethanol 233.71
    methyl butyrate 272.8

    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