3,7-Dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran;5-methyl-2-propan-2-ylcyclohexan-1-ol;5-methyl-2-propan-2-ylcyclohexan-1-one;(5-methyl-2-propan-2-ylcyclohexyl) acetate;5-methyl-2-propan-2-ylidenecyclohexan-1-one

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  • Identifiers

    Molecular formula
    C62H108O7

    SMILES
    CC1CCC2(CC1)C(CO2)C.CC1CCC(C(C1)O)C(C)C.CC1CCC(C(C1)OC(=O)C)C(C)C.CC1CCC(C(=O)C1)C(C)C.CC1CCC2=C(C1)OC=C2C.CC1CCC(=C(C)C)C(=O)C1

  • Odor profile

    Fragrance
    Herbal 62.93%
    Woody 49.96%
    Fresh 46.86%
    Mint 46.09%
    Green 44.68%
    Earthy 41.77%
    Spicy 39.75%
    Camphoreous 36.95%
    Cooling 31.53%
    Natural 30.58%

     

    Flavor
    Earthy 41.69%
    Musty 31.18%
    Green 30.71%
    Spicy 30.14%
    Earth 29.38%
    Fresh 26.82%
    Sweet 26.23%
    Minty 25.33%
    Beet 24.78%
    Soil 24.51%

     

    Odor impact est.
    High

  • Properties

    pKa est.
    8.44 (weak base)

    Molecular weight
    965.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    193°C

    Flash point

    • 67.53 ˚C est.

  • Synonyms

    • 3,7-dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran;5-methyl-2-propan-2-ylcyclohexan-1-ol;5-methyl-2-propan-2-ylcyclohexan-1-one;(5-methyl-2-propan-2-ylcyclohexyl) acetate;5-methyl-2-propan-2-ylidenecyclohexan-1-one
    • NQSRBDFLQKBVKK-UHFFFAOYSA-N
    • CID 6850741

  • Applications

    3,7-Dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran;5-methyl-2-propan-2-ylcyclohexan-1-ol;5-methyl-2-propan-2-ylcyclohexan-1-one;(5-methyl-2-propan-2-ylcyclohexyl) acetate;5-methyl-2-propan-2-ylidenecyclohexan-1-one CAS number: ; applications of this compound mainly include its use as an odorant/fragrance ingredient and as an aroma-chemical intermediate in fragrance synthesis; practical use spans perfumery/fragrance, cosmetics/personal care, household products, coatings/inks, and it may serve as an industrial manufacturing intermediate for aroma-containing formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 719.68
    methanol 450.7
    isopropanol 672.38
    water 1.34
    ethyl acetate 739.22
    n-propanol 693.15
    acetone 415.13
    n-butanol 742.52
    acetonitrile 660.42
    DMF 271.78
    toluene 580.45
    isobutanol 511.17
    1,4-dioxane 1194.81
    methyl acetate 541.86
    THF 1313.34
    2-butanone 510.19
    n-pentanol 402.57
    sec-butanol 504.41
    n-hexane 139.43
    ethylene glycol 94.85
    NMP 235.16
    cyclohexane 322.57
    DMSO 271.13
    n-butyl acetate 811.29
    n-octanol 322.78
    chloroform 2512.55
    n-propyl acetate 390.4
    acetic acid 378.92
    dichloromethane 1846.81
    cyclohexanone 676.54
    propylene glycol 168.53
    isopropyl acetate 468.34
    DMAc 247.22
    2-ethoxyethanol 397.2
    isopentanol 580.54
    n-heptane 199.91
    ethyl formate 489.02
    1,2-dichloroethane 808.99
    n-hexanol 756.98
    2-methoxyethanol 615.44
    isobutyl acetate 302.87
    tetrachloromethane 539.2
    n-pentyl acetate 377.97
    transcutol 1345.28
    n-heptanol 336.1
    ethylbenzene 268.13
    MIBK 344.4
    2-propoxyethanol 772.62
    tert-butanol 646.24
    MTBE 610.56
    2-butoxyethanol 441.76
    propionic acid 385.46
    o-xylene 303.44
    formic acid 103.32
    diethyl ether 716.84
    m-xylene 339.83
    p-xylene 353.64
    chlorobenzene 646.84
    dimethyl carbonate 143.18
    n-octane 74.62
    formamide 157.37
    cyclopentanone 603.09
    2-pentanone 456.7
    anisole 434.93
    cyclopentyl methyl ether 550.53
    gamma-butyrolactone 655.74
    1-methoxy-2-propanol 515.52
    pyridine 971.17
    3-pentanone 328.08
    furfural 655.78
    n-dodecane 56.99
    diethylene glycol 404.21
    diisopropyl ether 251.51
    tert-amyl alcohol 451.3
    acetylacetone 417.11
    n-hexadecane 65.09
    acetophenone 328.11
    methyl propionate 387.84
    isopentyl acetate 635.31
    trichloroethylene 1359.42
    n-nonanol 287.7
    cyclohexanol 512.75
    benzyl alcohol 315.89
    2-ethylhexanol 456.4
    isooctanol 276.54
    dipropyl ether 541.13
    1,2-dichlorobenzene 539.05
    ethyl lactate 162.66
    propylene carbonate 533.68
    n-methylformamide 240.91
    2-pentanol 446.97
    n-pentane 186.23
    1-propoxy-2-propanol 625.12
    1-methoxy-2-propyl acetate 516.99
    2-(2-methoxypropoxy) propanol 347.34
    mesitylene 232.11
    ε-caprolactone 645.77
    p-cymene 257.28
    epichlorohydrin 865.88
    1,1,1-trichloroethane 987.73
    2-aminoethanol 254.77
    morpholine-4-carbaldehyde 466.03
    sulfolane 435.57
    2,2,4-trimethylpentane 80.27
    2-methyltetrahydrofuran 921.08
    n-hexyl acetate 495.23
    isooctane 86.09
    2-(2-butoxyethoxy)ethanol 492.59
    sec-butyl acetate 302.58
    tert-butyl acetate 401.52
    decalin 110.55
    glycerin 181.18
    diglyme 844.84
    acrylic acid 251.89
    isopropyl myristate 218.36
    n-butyric acid 737.29
    acetyl acetate 441.36
    di(2-ethylhexyl) phthalate 179.81
    ethyl propionate 342.83
    nitromethane 452.95
    1,2-diethoxyethane 682.53
    benzonitrile 601.22
    trioctyl phosphate 140.72
    1-bromopropane 784.94
    gamma-valerolactone 739.88
    n-decanol 214.23
    triethyl phosphate 197.02
    4-methyl-2-pentanol 289.25
    propionitrile 752.5
    vinylene carbonate 564.39
    1,1,2-trichlorotrifluoroethane 457.81
    DMS 290.23
    cumene 198.94
    2-octanol 228.89
    2-hexanone 359.2
    octyl acetate 250.62
    limonene 314.84
    1,2-dimethoxyethane 657.73
    ethyl orthosilicate 211.16
    tributyl phosphate 178.1
    diacetone alcohol 335.1
    N,N-dimethylaniline 239.77
    acrylonitrile 634.31
    aniline 524.08
    1,3-propanediol 438.68
    bromobenzene 740.58
    dibromomethane 1386.51
    1,1,2,2-tetrachloroethane 1035.6
    2-methyl-cyclohexyl acetate 354.87
    tetrabutyl urea 181.73
    diisobutyl methanol 287.9
    2-phenylethanol 433.99
    styrene 341.88
    dioctyl adipate 254.84
    dimethyl sulfate 135.86
    ethyl butyrate 521.99
    methyl lactate 169.3
    butyl lactate 253.01
    diethyl carbonate 340.69
    propanediol butyl ether 318.68
    triethyl orthoformate 366.57
    p-tert-butyltoluene 246.94
    methyl 4-tert-butylbenzoate 299.22
    morpholine 1115.89
    tert-butylamine 573.32
    n-dodecanol 162.8
    dimethoxymethane 379.86
    ethylene carbonate 522.97
    cyrene 202.5
    2-ethoxyethyl acetate 460.16
    2-ethylhexyl acetate 511.15
    1,2,4-trichlorobenzene 554.25
    4-methylpyridine 851.72
    dibutyl ether 439.13
    2,6-dimethyl-4-heptanol 287.9
    DEF 337.95
    dimethyl isosorbide 504.08
    tetrachloroethylene 729.19
    eugenol 279.47
    triacetin 376.11
    span 80 330.73
    1,4-butanediol 154.23
    1,1-dichloroethane 1050.06
    2-methyl-1-pentanol 333.32
    methyl formate 184.18
    2-methyl-1-butanol 459.78
    n-decane 99.1
    butyronitrile 862.71
    3,7-dimethyl-1-octanol 335.27
    1-chlorooctane 260.27
    1-chlorotetradecane 107.98
    n-nonane 96.78
    undecane 72.58
    tert-butylcyclohexane 101.92
    cyclooctane 123.42
    cyclopentanol 465.51
    tetrahydropyran 1249.8
    tert-amyl methyl ether 349.31
    2,5,8-trioxanonane 530.84
    1-hexene 359.76
    2-isopropoxyethanol 325.9
    2,2,2-trifluoroethanol 134.15
    methyl butyrate 402.6

    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