3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro(4.5)decan-2-one

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  • Identifiers

    CAS number
    831213-72-0

    Molecular formula
    C13H22O3

    SMILES
    CC1CCC(C2(C1)OC(C(=O)O2)C)C(C)C

  • Odor profile

    Fragrance
    Mint 52.33%
    Lactonic 40.7%
    Herbal 40.19%
    Spicy 30.23%
    Celery 29.56%
    Cooling 28.77%
    Coconut 27.63%
    Creamy 27.03%
    Odorless 26.99%
    Coumarinic 25.94%

     

    Flavor
    Minty 44.6%
    Herbal 34.64%
    Fruity 33.3%
    Green 31.03%
    Sweet 27.47%
    Fruit 26.12%
    Coconut 25.78%
    Tropical 25.53%
    Caramel 23.53%
    Metallic 23.28%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.46 (neutral)

    Molecular weight
    226.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    312°C

    Flash point

    • 102.71 ˚C est.

    Solubility expt.

    • Slightly soluble in water; soluble in fats
    • Soluble (in ethanol)

  • Synonyms

    • Fresh decan-2-one
    • Freshone
    • FEMA No. 4285
    • 831213-72-0
    • UNII-GX6FA6GRM7
    • GX6FA6GRM7
    • 3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro(4.5)decan-2-one
    • 1,4-Dioxaspiro(4.5)decan-2-one, 3,9-dimethyl-6-(1-methylethyl)-
    • (+/-)-3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro(4.5)decan-2-one
    • 3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro(4.5)decan-2-one, (+/-)-
    • 3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro(4.5)decan-2-one [FIFH]
    • 3,9-DIMETHYL-6-ISOPROPYL-1,4-DIOXASPIRO(4.5)DECAN-2-ONE
    • 3,9-DIMETHYL-6-(1-METHYLETHYL)-1,4-DIOXASPIRO[4.5]DECAN-2-ONE
    • 3,9-DIMETHYL-6-(1-METHYLETHYL)-1,4-DIOXASPIRO(4.5)DECAN-2-ONE [FHFI]
    • 3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro(4.5)decan-2-one (FIFH)
    • SCHEMBL88580
    • DTXSID701003121
    • NS00126142
    • Q27279336
    • 3,9-Dimethyl-6-(propan-2-yl)-1,4-dioxaspiro[4.5]decan-2-one

  • Applications

    3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro(4.5)decan-2-one (CAS number: 831213-72-0) is primarily used as an intermediate in fragrance and flavor chemistry, serving as a building block for synthesizing more complex aroma compounds; in cosmetics and personal care as well as household products it may appear as a scent component or fixative to improve fragrance longevity; in coatings/inks and in polymers/plastics it can function as a chiral building block for specialty monomers or as a protected diol precursor for polymer synthesis; and in cleaning formulations it is used as a fragrance ingredient to impart a lasting odor.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 354.0
    methanol 380.91
    isopropanol 423.92
    water 1.37
    ethyl acetate 372.32
    n-propanol 372.08
    acetone 506.1
    n-butanol 338.66
    acetonitrile 288.39
    DMF 549.33
    toluene 560.07
    isobutanol 349.86
    1,4-dioxane 741.15
    methyl acetate 385.46
    THF 1317.17
    2-butanone 516.11
    n-pentanol 261.46
    sec-butanol 440.94
    n-hexane 33.78
    ethylene glycol 56.95
    NMP 862.42
    cyclohexane 117.65
    DMSO 358.0
    n-butyl acetate 367.17
    n-octanol 218.22
    chloroform 2629.66
    n-propyl acetate 283.77
    acetic acid 440.75
    dichloromethane 1855.84
    cyclohexanone 1064.97
    propylene glycol 115.09
    isopropyl acetate 294.44
    DMAc 516.01
    2-ethoxyethanol 228.97
    isopentanol 307.88
    n-heptane 27.97
    ethyl formate 339.81
    1,2-dichloroethane 702.74
    n-hexanol 313.68
    2-methoxyethanol 338.09
    isobutyl acetate 233.42
    tetrachloromethane 322.46
    n-pentyl acetate 336.99
    transcutol 423.97
    n-heptanol 189.87
    ethylbenzene 270.09
    MIBK 260.74
    2-propoxyethanol 362.47
    tert-butanol 397.25
    MTBE 295.25
    2-butoxyethanol 258.92
    propionic acid 363.39
    o-xylene 322.79
    formic acid 112.25
    diethyl ether 249.75
    m-xylene 354.04
    p-xylene 404.03
    chlorobenzene 768.56
    dimethyl carbonate 155.38
    n-octane 21.3
    formamide 144.73
    cyclopentanone 1136.61
    2-pentanone 393.17
    anisole 347.47
    cyclopentyl methyl ether 486.65
    gamma-butyrolactone 1181.08
    1-methoxy-2-propanol 309.25
    pyridine 956.91
    3-pentanone 300.78
    furfural 866.07
    n-dodecane 25.84
    diethylene glycol 219.7
    diisopropyl ether 109.58
    tert-amyl alcohol 359.31
    acetylacetone 438.25
    n-hexadecane 31.03
    acetophenone 385.98
    methyl propionate 302.79
    isopentyl acetate 341.42
    trichloroethylene 1738.61
    n-nonanol 186.68
    cyclohexanol 560.59
    benzyl alcohol 362.3
    2-ethylhexanol 196.13
    isooctanol 161.33
    dipropyl ether 144.57
    1,2-dichlorobenzene 612.72
    ethyl lactate 149.79
    propylene carbonate 723.42
    n-methylformamide 273.36
    2-pentanol 275.78
    n-pentane 38.58
    1-propoxy-2-propanol 263.48
    1-methoxy-2-propyl acetate 313.14
    2-(2-methoxypropoxy) propanol 248.49
    mesitylene 210.48
    ε-caprolactone 878.94
    p-cymene 171.03
    epichlorohydrin 965.56
    1,1,1-trichloroethane 907.67
    2-aminoethanol 132.89
    morpholine-4-carbaldehyde 603.71
    sulfolane 1018.87
    2,2,4-trimethylpentane 34.75
    2-methyltetrahydrofuran 862.47
    n-hexyl acetate 475.99
    isooctane 25.61
    2-(2-butoxyethoxy)ethanol 275.38
    sec-butyl acetate 215.11
    tert-butyl acetate 279.8
    decalin 63.18
    glycerin 131.82
    diglyme 416.85
    acrylic acid 312.63
    isopropyl myristate 188.62
    n-butyric acid 513.91
    acetyl acetate 315.71
    di(2-ethylhexyl) phthalate 213.25
    ethyl propionate 229.88
    nitromethane 524.7
    1,2-diethoxyethane 226.74
    benzonitrile 593.12
    trioctyl phosphate 156.52
    1-bromopropane 488.01
    gamma-valerolactone 1140.5
    n-decanol 139.74
    triethyl phosphate 143.46
    4-methyl-2-pentanol 155.2
    propionitrile 322.65
    vinylene carbonate 678.8
    1,1,2-trichlorotrifluoroethane 553.81
    DMS 334.76
    cumene 183.12
    2-octanol 170.59
    2-hexanone 291.99
    octyl acetate 245.75
    limonene 213.64
    1,2-dimethoxyethane 399.34
    ethyl orthosilicate 130.78
    tributyl phosphate 167.7
    diacetone alcohol 278.59
    N,N-dimethylaniline 223.41
    acrylonitrile 405.51
    aniline 487.51
    1,3-propanediol 222.17
    bromobenzene 907.4
    dibromomethane 1233.23
    1,1,2,2-tetrachloroethane 1318.34
    2-methyl-cyclohexyl acetate 286.15
    tetrabutyl urea 204.86
    diisobutyl methanol 108.95
    2-phenylethanol 389.88
    styrene 317.11
    dioctyl adipate 255.78
    dimethyl sulfate 246.12
    ethyl butyrate 248.24
    methyl lactate 165.95
    butyl lactate 239.9
    diethyl carbonate 189.43
    propanediol butyl ether 239.34
    triethyl orthoformate 182.12
    p-tert-butyltoluene 159.62
    methyl 4-tert-butylbenzoate 338.26
    morpholine 728.2
    tert-butylamine 238.88
    n-dodecanol 111.38
    dimethoxymethane 330.82
    ethylene carbonate 555.29
    cyrene 309.07
    2-ethoxyethyl acetate 346.1
    2-ethylhexyl acetate 290.01
    1,2,4-trichlorobenzene 726.02
    4-methylpyridine 937.54
    dibutyl ether 167.12
    2,6-dimethyl-4-heptanol 108.95
    DEF 336.49
    dimethyl isosorbide 474.17
    tetrachloroethylene 841.07
    eugenol 295.06
    triacetin 353.96
    span 80 284.69
    1,4-butanediol 114.83
    1,1-dichloroethane 926.09
    2-methyl-1-pentanol 268.8
    methyl formate 272.77
    2-methyl-1-butanol 327.54
    n-decane 40.63
    butyronitrile 370.46
    3,7-dimethyl-1-octanol 191.97
    1-chlorooctane 164.76
    1-chlorotetradecane 76.42
    n-nonane 36.76
    undecane 31.43
    tert-butylcyclohexane 50.4
    cyclooctane 36.17
    cyclopentanol 607.72
    tetrahydropyran 813.58
    tert-amyl methyl ether 227.94
    2,5,8-trioxanonane 315.92
    1-hexene 136.47
    2-isopropoxyethanol 203.02
    2,2,2-trifluoroethanol 158.46
    methyl butyrate 318.2

    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