Octahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one

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  • Identifiers

    CAS number
    5835-18-7

    Molecular formula
    C13H22O2

    SMILES
    CC1CCC2C(CC(=O)CC2(O1)C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 67.59%
    Herbal 62.66%
    Camphoreous 57.32%
    Mint 56.08%
    Fresh 45.73%
    Tobacco 43.77%
    Spicy 41.53%
    Cooling 40.84%
    Pine 40.13%
    Earthy 38.14%

     

    Flavor
    Minty 48.39%
    Herbal 47.42%
    Green 45.91%
    Woody 45.87%
    Camphor 39.75%
    Fruity 37.62%
    Sweet 36.17%
    Earthy 35.56%
    Tobacco 33.73%
    Mint 30.9%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.96 (neutral)

    Molecular weight
    210.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    288°C

    Flash point

    • 109.43 ˚C est.

  • Synonyms

    • Octahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one
    • 5835-18-7
    • 7H-1-Benzopyran-7-one, octahydro-2,5,5,8a-tetramethyl-
    • Tetrahydro-3-oxoedulan
    • 2,5,5,8a-tetramethyl-2,3,4,4a,6,8-hexahydrochromen-7-one
    • 1,3,7,7-Tetramethyl-9-oxo-2-oxabicyclo[4.4.0]decane
    • 2,5,5,8a-tetramethyl-octahydro-2H-1-benzopyran-7-one
    • DTXSID90337195
    • CHEBI:174073
    • VXIZSNZJQJVFMK-UHFFFAOYSA-N
    • Hexahydro-2,5,5,8a-tetramethyl-7-chromanone
    • 2,5,5,8a-tetramethylhexahydro-7H-chromen-7-one
    • 2,5,5,8a-Tetramethyloctahydro-7H-chromen-7-one #
    • 2,5,5,8a-Tetramethyloctahydro-7H-1-benzopyran-7-one
    • 1,3,7,7-Tetramethyl-2-oxabicyclo[4.4.0]decan-9-one
    • 5835-18-7

  • Applications

    Octahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one (CAS 5835-18-7) is evaluated and used as an odorant and fragrance component in perfumery, potentially serving as a scent ingredient or fixative. It may also find applications in cosmetics and personal care as a fragrance ingredient, and in household products such as cleaners and air fresheners for imparting aroma. In industrial manufacturing, the compound can act as an intermediate or building block in chemical syntheses. It may also be considered as a synthetic intermediate for pharmaceutical or other specialty organic syntheses, depending on formulation needs and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 111.03
    methanol 230.9
    isopropanol 76.5
    water 6.52
    ethyl acetate 264.76
    n-propanol 107.09
    acetone 230.21
    n-butanol 87.94
    acetonitrile 395.73
    DMF 334.21
    toluene 350.14
    isobutanol 87.31
    1,4-dioxane 548.48
    methyl acetate 290.36
    THF 669.77
    2-butanone 212.53
    n-pentanol 61.42
    sec-butanol 77.51
    n-hexane 22.85
    ethylene glycol 46.52
    NMP 596.17
    cyclohexane 104.71
    DMSO 201.92
    n-butyl acetate 200.57
    n-octanol 90.13
    chloroform 1130.45
    n-propyl acetate 133.35
    acetic acid 285.82
    dichloromethane 896.17
    cyclohexanone 544.51
    propylene glycol 52.53
    isopropyl acetate 149.31
    DMAc 321.99
    2-ethoxyethanol 82.71
    isopentanol 77.53
    n-heptane 31.6
    ethyl formate 217.39
    1,2-dichloroethane 360.33
    n-hexanol 156.98
    2-methoxyethanol 184.19
    isobutyl acetate 101.38
    tetrachloromethane 161.58
    n-pentyl acetate 135.76
    transcutol 482.08
    n-heptanol 71.67
    ethylbenzene 120.89
    MIBK 107.08
    2-propoxyethanol 236.25
    tert-butanol 98.98
    MTBE 92.02
    2-butoxyethanol 110.96
    propionic acid 201.71
    o-xylene 198.66
    formic acid 138.34
    diethyl ether 123.45
    m-xylene 217.51
    p-xylene 169.88
    chlorobenzene 435.73
    dimethyl carbonate 136.77
    n-octane 11.34
    formamide 148.79
    cyclopentanone 519.11
    2-pentanone 154.0
    anisole 191.73
    cyclopentyl methyl ether 301.65
    gamma-butyrolactone 748.35
    1-methoxy-2-propanol 123.16
    pyridine 548.11
    3-pentanone 164.46
    furfural 647.38
    n-dodecane 11.53
    diethylene glycol 187.26
    diisopropyl ether 49.14
    tert-amyl alcohol 81.13
    acetylacetone 264.9
    n-hexadecane 13.91
    acetophenone 200.79
    methyl propionate 226.24
    isopentyl acetate 164.34
    trichloroethylene 865.2
    n-nonanol 78.16
    cyclohexanol 198.0
    benzyl alcohol 160.29
    2-ethylhexanol 97.71
    isooctanol 59.42
    dipropyl ether 104.57
    1,2-dichlorobenzene 359.24
    ethyl lactate 85.06
    propylene carbonate 444.97
    n-methylformamide 237.15
    2-pentanol 59.73
    n-pentane 25.17
    1-propoxy-2-propanol 147.48
    1-methoxy-2-propyl acetate 219.84
    2-(2-methoxypropoxy) propanol 159.19
    mesitylene 120.81
    ε-caprolactone 479.52
    p-cymene 98.67
    epichlorohydrin 555.91
    1,1,1-trichloroethane 430.15
    2-aminoethanol 78.48
    morpholine-4-carbaldehyde 568.8
    sulfolane 533.9
    2,2,4-trimethylpentane 16.38
    2-methyltetrahydrofuran 423.13
    n-hexyl acetate 226.6
    isooctane 11.66
    2-(2-butoxyethoxy)ethanol 182.98
    sec-butyl acetate 97.88
    tert-butyl acetate 136.23
    decalin 37.74
    glycerin 83.68
    diglyme 325.0
    acrylic acid 220.42
    isopropyl myristate 85.57
    n-butyric acid 206.59
    acetyl acetate 274.28
    di(2-ethylhexyl) phthalate 113.59
    ethyl propionate 142.64
    nitromethane 561.6
    1,2-diethoxyethane 150.92
    benzonitrile 355.93
    trioctyl phosphate 70.86
    1-bromopropane 193.94
    gamma-valerolactone 689.41
    n-decanol 58.25
    triethyl phosphate 98.4
    4-methyl-2-pentanol 44.75
    propionitrile 245.55
    vinylene carbonate 509.18
    1,1,2-trichlorotrifluoroethane 337.69
    DMS 241.97
    cumene 82.09
    2-octanol 52.29
    2-hexanone 115.38
    octyl acetate 112.55
    limonene 129.86
    1,2-dimethoxyethane 201.14
    ethyl orthosilicate 86.68
    tributyl phosphate 94.39
    diacetone alcohol 129.46
    N,N-dimethylaniline 132.03
    acrylonitrile 343.25
    aniline 262.41
    1,3-propanediol 91.74
    bromobenzene 471.52
    dibromomethane 517.97
    1,1,2,2-tetrachloroethane 559.65
    2-methyl-cyclohexyl acetate 153.3
    tetrabutyl urea 116.72
    diisobutyl methanol 55.8
    2-phenylethanol 208.53
    styrene 146.78
    dioctyl adipate 134.58
    dimethyl sulfate 187.4
    ethyl butyrate 144.96
    methyl lactate 109.2
    butyl lactate 112.68
    diethyl carbonate 125.61
    propanediol butyl ether 118.49
    triethyl orthoformate 113.07
    p-tert-butyltoluene 92.6
    methyl 4-tert-butylbenzoate 188.68
    morpholine 454.74
    tert-butylamine 72.01
    n-dodecanol 45.49
    dimethoxymethane 232.45
    ethylene carbonate 409.15
    cyrene 186.56
    2-ethoxyethyl acetate 198.59
    2-ethylhexyl acetate 150.8
    1,2,4-trichlorobenzene 413.09
    4-methylpyridine 506.88
    dibutyl ether 89.54
    2,6-dimethyl-4-heptanol 55.8
    DEF 200.64
    dimethyl isosorbide 339.14
    tetrachloroethylene 396.96
    eugenol 164.67
    triacetin 241.76
    span 80 157.06
    1,4-butanediol 38.52
    1,1-dichloroethane 356.92
    2-methyl-1-pentanol 65.18
    methyl formate 254.48
    2-methyl-1-butanol 81.16
    n-decane 18.98
    butyronitrile 204.96
    3,7-dimethyl-1-octanol 88.68
    1-chlorooctane 77.53
    1-chlorotetradecane 34.01
    n-nonane 17.89
    undecane 14.43
    tert-butylcyclohexane 26.28
    cyclooctane 36.03
    cyclopentanol 199.76
    tetrahydropyran 426.27
    tert-amyl methyl ether 85.44
    2,5,8-trioxanonane 253.51
    1-hexene 59.84
    2-isopropoxyethanol 67.26
    2,2,2-trifluoroethanol 155.51
    methyl butyrate 165.82

    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