(-)-Theaspirone

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  • Identifiers

    CAS number
    24399-19-7

    Molecular formula
    C13H20O2

    SMILES
    C[C@H]1CC[C@@]2(O1)C(=CC(=O)CC2(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 70.7%
    Floral 59.98%
    Mint 53.74%
    Tobacco 48.86%
    Camphoreous 47.3%
    Sweet 45.83%
    Herbal 45.57%
    Green 43.76%
    Tea 39.01%
    Fruity 38.18%

     

    Flavor
    Fruity 72.7%
    Woody 68.59%
    Tobacco 56.02%
    Green 47.99%
    Sweet 47.35%
    Spicy 41.13%
    Musty 41.11%
    Minty 40.76%
    Herbal 40.54%
    Earthy 39.13%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.27 (weak base)

    Molecular weight
    208.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    290°C

    Flash point

    • 105.06 ˚C est.

  • Synonyms

    • (-)-Theaspirone
    • DTXSID201317145
    • 24399-19-7
    • RefChem:1049140
    • DTXCID201746960
    • (2S,5S)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
    • 24399-19-7

  • Applications

    (-)-Theaspirone is primarily used as a fragrance ingredient and odorant in perfumery, providing distinctive aroma notes in fragrance formulations; it may serve as a chiral building block or intermediate in fragrance synthesis. In addition to perfumes, it is used in cosmetics and personal care as a scent ingredient, and it is applied in household products such as cleaners and air fresheners to impart fragrance. In industrial manufacturing, it may be added as a specialty odorant component in product formulations and may be used in coatings/inks and packaging applications where odor quality is relevant.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 417.36
    methanol 630.73
    isopropanol 310.12
    water 16.04
    ethyl acetate 985.1
    n-propanol 427.94
    acetone 1302.24
    n-butanol 372.69
    acetonitrile 1204.34
    DMF 1997.33
    toluene 1159.56
    isobutanol 330.27
    1,4-dioxane 1118.69
    methyl acetate 1017.81
    THF 1927.93
    2-butanone 1086.52
    n-pentanol 243.35
    sec-butanol 332.77
    n-hexane 95.95
    ethylene glycol 200.45
    NMP 1969.14
    cyclohexane 158.21
    DMSO 1522.79
    n-butyl acetate 501.9
    n-octanol 167.18
    chloroform 3029.24
    n-propyl acetate 477.24
    acetic acid 780.48
    dichloromethane 2912.64
    cyclohexanone 1582.73
    propylene glycol 195.02
    isopropyl acetate 627.66
    DMAc 1421.0
    2-ethoxyethanol 452.69
    isopentanol 334.73
    n-heptane 42.93
    ethyl formate 654.3
    1,2-dichloroethane 1694.73
    n-hexanol 308.75
    2-methoxyethanol 883.19
    isobutyl acetate 303.4
    tetrachloromethane 620.67
    n-pentyl acetate 383.67
    transcutol 1209.55
    n-heptanol 154.05
    ethylbenzene 470.12
    MIBK 565.48
    2-propoxyethanol 615.72
    tert-butanol 334.84
    MTBE 524.29
    2-butoxyethanol 330.11
    propionic acid 612.03
    o-xylene 582.32
    formic acid 569.74
    diethyl ether 716.42
    m-xylene 745.5
    p-xylene 496.6
    chlorobenzene 1310.24
    dimethyl carbonate 681.67
    n-octane 17.48
    formamide 832.73
    cyclopentanone 1946.4
    2-pentanone 940.3
    anisole 824.7
    cyclopentyl methyl ether 1165.19
    gamma-butyrolactone 2037.67
    1-methoxy-2-propanol 711.38
    pyridine 1559.28
    3-pentanone 867.74
    furfural 1908.63
    n-dodecane 12.95
    diethylene glycol 494.59
    diisopropyl ether 257.29
    tert-amyl alcohol 347.66
    acetylacetone 1162.82
    n-hexadecane 15.57
    acetophenone 758.99
    methyl propionate 956.23
    isopentyl acetate 437.85
    trichloroethylene 3442.35
    n-nonanol 140.66
    cyclohexanol 511.86
    benzyl alcohol 503.94
    2-ethylhexanol 187.38
    isooctanol 127.71
    dipropyl ether 261.83
    1,2-dichlorobenzene 1093.39
    ethyl lactate 265.16
    propylene carbonate 1086.68
    n-methylformamide 1210.85
    2-pentanol 278.31
    n-pentane 90.29
    1-propoxy-2-propanol 364.72
    1-methoxy-2-propyl acetate 657.75
    2-(2-methoxypropoxy) propanol 331.92
    mesitylene 399.42
    ε-caprolactone 1222.78
    p-cymene 191.04
    epichlorohydrin 2243.89
    1,1,1-trichloroethane 1637.75
    2-aminoethanol 289.93
    morpholine-4-carbaldehyde 1521.17
    sulfolane 2109.34
    2,2,4-trimethylpentane 55.95
    2-methyltetrahydrofuran 1365.19
    n-hexyl acetate 585.23
    isooctane 40.91
    2-(2-butoxyethoxy)ethanol 410.1
    sec-butyl acetate 364.34
    tert-butyl acetate 625.04
    decalin 99.61
    glycerin 322.73
    diglyme 889.57
    acrylic acid 660.45
    isopropyl myristate 164.3
    n-butyric acid 679.09
    acetyl acetate 747.09
    di(2-ethylhexyl) phthalate 188.25
    ethyl propionate 525.97
    nitromethane 2058.96
    1,2-diethoxyethane 375.83
    benzonitrile 835.84
    trioctyl phosphate 132.19
    1-bromopropane 918.9
    gamma-valerolactone 2015.91
    n-decanol 93.49
    triethyl phosphate 216.1
    4-methyl-2-pentanol 184.49
    propionitrile 794.7
    vinylene carbonate 1072.66
    1,1,2-trichlorotrifluoroethane 1235.28
    DMS 700.9
    cumene 264.88
    2-octanol 116.41
    2-hexanone 494.74
    octyl acetate 225.05
    limonene 251.74
    1,2-dimethoxyethane 807.28
    ethyl orthosilicate 192.01
    tributyl phosphate 181.06
    diacetone alcohol 545.49
    N,N-dimethylaniline 513.53
    acrylonitrile 1181.82
    aniline 867.84
    1,3-propanediol 371.56
    bromobenzene 1492.23
    dibromomethane 1863.88
    1,1,2,2-tetrachloroethane 2187.61
    2-methyl-cyclohexyl acetate 325.37
    tetrabutyl urea 215.32
    diisobutyl methanol 113.5
    2-phenylethanol 459.24
    styrene 625.34
    dioctyl adipate 233.66
    dimethyl sulfate 1173.16
    ethyl butyrate 346.3
    methyl lactate 458.98
    butyl lactate 288.51
    diethyl carbonate 262.15
    propanediol butyl ether 308.52
    triethyl orthoformate 245.06
    p-tert-butyltoluene 187.33
    methyl 4-tert-butylbenzoate 466.71
    morpholine 1201.39
    tert-butylamine 232.0
    n-dodecanol 65.57
    dimethoxymethane 1167.77
    ethylene carbonate 863.89
    cyrene 436.96
    2-ethoxyethyl acetate 570.65
    2-ethylhexyl acetate 371.83
    1,2,4-trichlorobenzene 1258.57
    4-methylpyridine 1715.88
    dibutyl ether 196.51
    2,6-dimethyl-4-heptanol 113.5
    DEF 982.09
    dimethyl isosorbide 635.0
    tetrachloroethylene 1562.83
    eugenol 400.73
    triacetin 530.55
    span 80 268.98
    1,4-butanediol 158.45
    1,1-dichloroethane 1520.39
    2-methyl-1-pentanol 245.18
    methyl formate 1103.72
    2-methyl-1-butanol 357.05
    n-decane 24.57
    butyronitrile 637.69
    3,7-dimethyl-1-octanol 164.31
    1-chlorooctane 150.26
    1-chlorotetradecane 47.73
    n-nonane 24.81
    undecane 17.1
    tert-butylcyclohexane 78.42
    cyclooctane 72.71
    cyclopentanol 561.64
    tetrahydropyran 1092.77
    tert-amyl methyl ether 483.96
    2,5,8-trioxanonane 500.53
    1-hexene 265.73
    2-isopropoxyethanol 305.67
    2,2,2-trifluoroethanol 559.22
    methyl butyrate 604.55

    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