Tremetone

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  • Identifiers

    CAS number
    4976-25-4

    Molecular formula
    C13H14O2

    SMILES
    CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 66.08%
    Floral 59.06%
    Herbal 43.87%
    Mint 42.94%
    Hay 40.56%
    Woody 36.66%
    Powdery 36.41%
    Spicy 35.47%
    Phenolic 33.72%
    Coumarinic 33.17%

     

    Flavor
    Sweet 44.64%
    Minty 38.2%
    Woody 34.79%
    Bitter 30.55%
    Herbal 28.02%
    Spice 26.87%
    Tobacco 26.83%
    Powdery 26.67%
    Floral 24.82%
    Spicy 24.7%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.97 (neutral)

    Molecular weight
    202.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    303°C

    Flash point

    • 126.44 ˚C est.

  • Synonyms

    • Tremetone
    • Tremeton
    • 4976-25-4
    • 451MA27V7H
    • DTXSID501031865
    • NSC-247531
    • 1-[(2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
    • Ethanone, 1-(2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl)-, (R)-
    • 1-((2R)-2-isopropenyl-2,3-dihydrobenzofuran-5-yl)ethanone
    • 1-[(2R)-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone
    • 1-((2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone
    • RefChem:190733
    • DTXCID701516869
    • (-)-Tremetone
    • AC1L2VQM
    • AC1Q5GF9
    • UNII-451MA27V7H
    • NSC 247531
    • TREMETONE [MI]
    • AI3-44563
    • CHEBI:9656
    • CHEMBL463974
    • orb1701508
    • Ketone, 2,3-dihydro-2-isopropenyl-5-benzofuranyl methyl
    • AKOS040747548
    • CS-0083490
    • C08992
    • Q18208345
    • 2,3-DIHYDRO-2(R)-ISOPROPENYL-5-BENZOFURANYL METHYL KETONE
    • 4976-25-4

  • Applications

    Tremetone (CAS 4976-25-4) is mainly encountered in natural product chemistry as a plant-derived ketone associated with certain toxin-producing species, and it is not a commodity chemical with consumer applications. In practice, it is used as an analytical reference compound for the detection and identification of related toxins in botanical materials, and as a model substrate in studies of structure elucidation, biosynthesis, and chemical reactivity of toxin-like polyketide frameworks. In toxicology and ecological research, tremetone helps researchers understand toxic effects and the ecological role of secondary metabolites in certain plants. It may occasionally appear as an intermediate or test compound in academic organic synthesis investigations that explore steroid- or polyketide-like architectures. Handling and use are subject to local regulations and formulation limits due to its toxic nature.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 676.0
    methanol 933.76
    isopropanol 640.41
    water 4.49
    ethyl acetate 921.51
    n-propanol 494.8
    acetone 804.26
    n-butanol 438.22
    acetonitrile 897.94
    DMF 1129.75
    toluene 255.25
    isobutanol 397.4
    1,4-dioxane 1639.17
    methyl acetate 935.13
    THF 916.76
    2-butanone 712.01
    n-pentanol 341.26
    sec-butanol 483.73
    n-hexane 11.37
    ethylene glycol 308.31
    NMP 367.81
    cyclohexane 18.14
    DMSO 508.57
    n-butyl acetate 376.79
    n-octanol 170.18
    chloroform 1481.14
    n-propyl acetate 437.03
    acetic acid 558.02
    dichloromethane 1279.78
    cyclohexanone 497.75
    propylene glycol 432.22
    isopropyl acetate 501.86
    DMAc 927.76
    2-ethoxyethanol 947.3
    isopentanol 453.8
    n-heptane 11.03
    ethyl formate 525.22
    1,2-dichloroethane 648.62
    n-hexanol 298.36
    2-methoxyethanol 1305.76
    isobutyl acetate 304.46
    tetrachloromethane 126.36
    n-pentyl acetate 211.83
    transcutol 2338.8
    n-heptanol 144.87
    ethylbenzene 164.45
    MIBK 315.25
    2-propoxyethanol 796.53
    tert-butanol 759.95
    MTBE 594.3
    2-butoxyethanol 355.41
    propionic acid 420.92
    o-xylene 156.01
    formic acid 336.14
    diethyl ether 552.25
    m-xylene 179.38
    p-xylene 227.61
    chlorobenzene 331.54
    dimethyl carbonate 357.41
    n-octane 10.6
    formamide 673.61
    cyclopentanone 541.1
    2-pentanone 457.4
    anisole 508.32
    cyclopentyl methyl ether 340.8
    gamma-butyrolactone 674.83
    1-methoxy-2-propanol 953.02
    pyridine 712.93
    3-pentanone 347.91
    furfural 728.1
    n-dodecane 15.39
    diethylene glycol 892.45
    diisopropyl ether 141.78
    tert-amyl alcohol 504.93
    acetylacetone 655.51
    n-hexadecane 17.31
    acetophenone 394.35
    methyl propionate 585.5
    isopentyl acetate 377.9
    trichloroethylene 1279.83
    n-nonanol 155.54
    cyclohexanol 304.22
    benzyl alcohol 417.84
    2-ethylhexanol 170.52
    isooctanol 135.46
    dipropyl ether 164.8
    1,2-dichlorobenzene 297.01
    ethyl lactate 254.84
    propylene carbonate 458.97
    n-methylformamide 615.37
    2-pentanol 331.48
    n-pentane 11.49
    1-propoxy-2-propanol 446.36
    1-methoxy-2-propyl acetate 514.09
    2-(2-methoxypropoxy) propanol 438.85
    mesitylene 100.95
    ε-caprolactone 525.28
    p-cymene 81.17
    epichlorohydrin 974.58
    1,1,1-trichloroethane 542.21
    2-aminoethanol 486.61
    morpholine-4-carbaldehyde 1032.55
    sulfolane 420.83
    2,2,4-trimethylpentane 16.84
    2-methyltetrahydrofuran 585.46
    n-hexyl acetate 333.3
    isooctane 14.74
    2-(2-butoxyethoxy)ethanol 635.4
    sec-butyl acetate 327.44
    tert-butyl acetate 408.98
    decalin 22.88
    glycerin 503.39
    diglyme 1012.51
    acrylic acid 365.83
    isopropyl myristate 149.75
    n-butyric acid 553.41
    acetyl acetate 497.3
    di(2-ethylhexyl) phthalate 140.75
    ethyl propionate 374.86
    nitromethane 1124.44
    1,2-diethoxyethane 676.04
    benzonitrile 431.47
    trioctyl phosphate 94.22
    1-bromopropane 272.65
    gamma-valerolactone 926.01
    n-decanol 126.32
    triethyl phosphate 134.36
    4-methyl-2-pentanol 227.19
    propionitrile 525.8
    vinylene carbonate 496.75
    1,1,2-trichlorotrifluoroethane 607.18
    DMS 410.41
    cumene 116.78
    2-octanol 120.65
    2-hexanone 353.34
    octyl acetate 180.45
    limonene 95.64
    1,2-dimethoxyethane 1118.95
    ethyl orthosilicate 130.52
    tributyl phosphate 135.29
    diacetone alcohol 478.43
    N,N-dimethylaniline 272.43
    acrylonitrile 664.63
    aniline 396.34
    1,3-propanediol 642.74
    bromobenzene 333.22
    dibromomethane 642.04
    1,1,2,2-tetrachloroethane 899.03
    2-methyl-cyclohexyl acetate 209.99
    tetrabutyl urea 153.12
    diisobutyl methanol 109.34
    2-phenylethanol 341.7
    styrene 209.96
    dioctyl adipate 193.23
    dimethyl sulfate 346.46
    ethyl butyrate 274.42
    methyl lactate 331.64
    butyl lactate 200.96
    diethyl carbonate 215.59
    propanediol butyl ether 385.37
    triethyl orthoformate 188.89
    p-tert-butyltoluene 79.73
    methyl 4-tert-butylbenzoate 247.46
    morpholine 1370.0
    tert-butylamine 390.15
    n-dodecanol 105.82
    dimethoxymethane 902.38
    ethylene carbonate 427.56
    cyrene 294.39
    2-ethoxyethyl acetate 436.9
    2-ethylhexyl acetate 269.24
    1,2,4-trichlorobenzene 345.41
    4-methylpyridine 698.63
    dibutyl ether 219.02
    2,6-dimethyl-4-heptanol 109.34
    DEF 489.8
    dimethyl isosorbide 506.06
    tetrachloroethylene 526.41
    eugenol 307.87
    triacetin 371.29
    span 80 277.0
    1,4-butanediol 342.05
    1,1-dichloroethane 723.02
    2-methyl-1-pentanol 331.34
    methyl formate 581.65
    2-methyl-1-butanol 353.35
    n-decane 21.8
    butyronitrile 485.72
    3,7-dimethyl-1-octanol 203.47
    1-chlorooctane 101.34
    1-chlorotetradecane 50.95
    n-nonane 18.75
    undecane 17.89
    tert-butylcyclohexane 24.79
    cyclooctane 7.77
    cyclopentanol 276.74
    tetrahydropyran 701.56
    tert-amyl methyl ether 352.73
    2,5,8-trioxanonane 720.61
    1-hexene 84.45
    2-isopropoxyethanol 641.71
    2,2,2-trifluoroethanol 298.7
    methyl butyrate 445.28

    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