4,8-Dimethyl-2-(propan-2-ylidene)-2,3,3a,4,5,8a-hexahydroazulen-6(1h)-one

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  • Identifiers

    CAS number
    91464-91-4

    Molecular formula
    C15H22O

    SMILES
    CC1CC(=O)C=C(C2C1CC(=C(C)C)C2)C

  • Odor profile

    Fragrance
    Woody 71.11%
    Spicy 51.67%
    Fresh 45.05%
    Herbal 44.92%
    Mint 42.32%
    Sweet 39.42%
    Dry 37.6%
    Citrus 35.62%
    Tobacco 35.43%
    Camphoreous 33.88%

     

    Flavor
    Minty 52.31%
    Fresh 41.72%
    Herbal 38.95%
    Spice 35.93%
    Mint 33.8%
    Spicy 33.47%
    Woody 27.76%
    Peppermint 24.4%
    Spearmint 24.16%
    Herb 23.53%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.53 (weak base)

    Molecular weight
    218.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    336°C

    Flash point

    • 105.04 ˚C est.

  • Synonyms

    • 91464-91-4
    • 4,8-dimethyl-2-(propan-2-ylidene)-2,3,3a,4,5,8a-hexahydroazulen-6(1h)-one
    • NSC151940
    • SCHEMBL11123016
    • DTXSID00302576
    • NSC-151940

  • Applications

    Chemical: 4,8-Dimethyl-2-(propan-2-ylidene)-2,3,3a,4,5,8a-hexahydroazulen-6(1h)-one (CAS 91464-91-4) is typically viewed as a synthetic intermediate for constructing more complex polycyclic frameworks, with potential use as a scaffold in pharmaceutical and agrochemical development. It can serve as a chiral building block for asymmetric synthesis, and may be evaluated for specialty fragrance or odorant applications, or as a niche component in cosmetics formulations. It could also function as a precursor in polymer or advanced material synthesis and as a research starting point for material science, coatings, or electronics applications, subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 444.5
    methanol 481.58
    isopropanol 432.06
    water 0.85
    ethyl acetate 409.61
    n-propanol 403.63
    acetone 457.29
    n-butanol 417.19
    acetonitrile 550.14
    DMF 514.42
    toluene 705.88
    isobutanol 318.01
    1,4-dioxane 1236.04
    methyl acetate 397.65
    THF 1374.2
    2-butanone 471.42
    n-pentanol 263.37
    sec-butanol 293.73
    n-hexane 60.92
    ethylene glycol 39.54
    NMP 409.69
    cyclohexane 166.68
    DMSO 216.99
    n-butyl acetate 386.64
    n-octanol 167.67
    chloroform 1984.06
    n-propyl acetate 245.25
    acetic acid 217.61
    dichloromethane 1258.96
    cyclohexanone 741.06
    propylene glycol 83.72
    isopropyl acetate 259.62
    DMAc 351.22
    2-ethoxyethanol 245.76
    isopentanol 334.07
    n-heptane 61.47
    ethyl formate 291.38
    1,2-dichloroethane 576.63
    n-hexanol 424.5
    2-methoxyethanol 393.78
    isobutyl acetate 208.16
    tetrachloromethane 275.15
    n-pentyl acetate 237.18
    transcutol 785.13
    n-heptanol 191.02
    ethylbenzene 265.52
    MIBK 255.89
    2-propoxyethanol 473.45
    tert-butanol 389.91
    MTBE 404.55
    2-butoxyethanol 283.43
    propionic acid 222.03
    o-xylene 311.85
    formic acid 62.91
    diethyl ether 459.05
    m-xylene 410.55
    p-xylene 341.55
    chlorobenzene 572.04
    dimethyl carbonate 123.51
    n-octane 27.8
    formamide 103.42
    cyclopentanone 727.47
    2-pentanone 370.18
    anisole 393.1
    cyclopentyl methyl ether 496.74
    gamma-butyrolactone 619.39
    1-methoxy-2-propanol 344.5
    pyridine 1018.97
    3-pentanone 273.22
    furfural 547.04
    n-dodecane 22.25
    diethylene glycol 250.68
    diisopropyl ether 139.61
    tert-amyl alcohol 265.76
    acetylacetone 335.29
    n-hexadecane 26.32
    acetophenone 313.51
    methyl propionate 269.14
    isopentyl acetate 350.37
    trichloroethylene 1124.04
    n-nonanol 149.89
    cyclohexanol 418.05
    benzyl alcohol 337.66
    2-ethylhexanol 231.9
    isooctanol 150.77
    dipropyl ether 253.88
    1,2-dichlorobenzene 413.94
    ethyl lactate 119.45
    propylene carbonate 392.2
    n-methylformamide 236.32
    2-pentanol 251.66
    n-pentane 67.09
    1-propoxy-2-propanol 360.55
    1-methoxy-2-propyl acetate 336.93
    2-(2-methoxypropoxy) propanol 241.16
    mesitylene 226.67
    ε-caprolactone 551.65
    p-cymene 169.95
    epichlorohydrin 747.79
    1,1,1-trichloroethane 703.07
    2-aminoethanol 125.59
    morpholine-4-carbaldehyde 547.19
    sulfolane 419.59
    2,2,4-trimethylpentane 34.91
    2-methyltetrahydrofuran 821.96
    n-hexyl acetate 322.26
    isooctane 34.1
    2-(2-butoxyethoxy)ethanol 327.59
    sec-butyl acetate 193.23
    tert-butyl acetate 259.34
    decalin 66.16
    glycerin 97.69
    diglyme 568.11
    acrylic acid 159.66
    isopropyl myristate 136.05
    n-butyric acid 381.37
    acetyl acetate 252.26
    di(2-ethylhexyl) phthalate 142.91
    ethyl propionate 211.41
    nitromethane 351.94
    1,2-diethoxyethane 368.2
    benzonitrile 524.14
    trioctyl phosphate 96.75
    1-bromopropane 464.74
    gamma-valerolactone 793.74
    n-decanol 113.7
    triethyl phosphate 123.1
    4-methyl-2-pentanol 164.21
    propionitrile 475.92
    vinylene carbonate 405.01
    1,1,2-trichlorotrifluoroethane 362.71
    DMS 237.49
    cumene 170.53
    2-octanol 134.99
    2-hexanone 272.15
    octyl acetate 169.14
    limonene 208.25
    1,2-dimethoxyethane 506.76
    ethyl orthosilicate 124.52
    tributyl phosphate 112.57
    diacetone alcohol 253.89
    N,N-dimethylaniline 232.1
    acrylonitrile 465.37
    aniline 522.21
    1,3-propanediol 214.49
    bromobenzene 627.77
    dibromomethane 883.46
    1,1,2,2-tetrachloroethane 825.71
    2-methyl-cyclohexyl acetate 226.53
    tetrabutyl urea 142.37
    diisobutyl methanol 131.83
    2-phenylethanol 386.44
    styrene 319.12
    dioctyl adipate 170.72
    dimethyl sulfate 133.89
    ethyl butyrate 250.36
    methyl lactate 123.04
    butyl lactate 181.09
    diethyl carbonate 171.9
    propanediol butyl ether 238.07
    triethyl orthoformate 183.76
    p-tert-butyltoluene 165.48
    methyl 4-tert-butylbenzoate 238.55
    morpholine 1194.17
    tert-butylamine 279.15
    n-dodecanol 90.42
    dimethoxymethane 389.49
    ethylene carbonate 353.11
    cyrene 228.28
    2-ethoxyethyl acetate 326.16
    2-ethylhexyl acetate 287.25
    1,2,4-trichlorobenzene 468.12
    4-methylpyridine 963.44
    dibutyl ether 202.14
    2,6-dimethyl-4-heptanol 131.83
    DEF 307.07
    dimethyl isosorbide 405.68
    tetrachloroethylene 539.06
    eugenol 232.69
    triacetin 255.96
    span 80 230.35
    1,4-butanediol 95.46
    1,1-dichloroethane 768.97
    2-methyl-1-pentanol 249.09
    methyl formate 195.41
    2-methyl-1-butanol 298.64
    n-decane 37.67
    butyronitrile 520.58
    3,7-dimethyl-1-octanol 163.87
    1-chlorooctane 131.62
    1-chlorotetradecane 59.55
    n-nonane 34.88
    undecane 27.72
    tert-butylcyclohexane 59.25
    cyclooctane 52.96
    cyclopentanol 382.17
    tetrahydropyran 1197.18
    tert-amyl methyl ether 228.91
    2,5,8-trioxanonane 366.7
    1-hexene 216.19
    2-isopropoxyethanol 207.43
    2,2,2-trifluoroethanol 89.05
    methyl butyrate 267.48

    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