1-Hexen-3-one, 5-methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-

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  • Identifiers

    CAS number
    99948-88-6

    Molecular formula
    C16H26O

    SMILES
    CC1=CCCC(C1/C=C/C(=O)CC(C)C)(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 84.34%
    Floral 56.34%
    Sweet 52.52%
    Violet 50.52%
    Fruity 50.43%
    Berry 48.64%
    Tobacco 46.68%
    Orris 46.37%
    Powdery 45.32%
    Dry 42.77%

     

    Flavor
    Woody 52.48%
    Floral 47.26%
    Fruity 41.68%
    Sweet 36.8%
    Herbal 31.28%
    Tropical 29.76%
    Berry 29.1%
    Violet 28.85%
    Orris 26.18%
    Spicy 24.36%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    8.1 (weak base)

    Molecular weight
    234.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    296°C

    Flash point

    • 129.08 ˚C est.

  • Synonyms

    • Isobutyl ionone
    • alpha-Methyl ethyl ionone
    • 99948-88-6
    • (E)-5-Methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
    • EINECS 274-309-6
    • 6-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-methyl-5-hexen-4-one
    • ISOBUTYLIONONE
    • DTXSID40887690
    • SCHEMBL668503
    • SCHEMBL668504
    • CHEMBL4567266
    • QLDFUXZWCMSFEO-CMDGGOBGSA-N
    • DTXCID701026977
    • DTXSID001317363
    • 5-Methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-1-hexen-3-one
    • NS00093333

  • Applications

    1-Hexen-3-one, 5-methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)- (CAS 99948-88-6) is used primarily in fragrance and personal care applications as a fragrance ingredient and odorant in perfumery and cosmetics; it is also commonly evaluated as an intermediate in the synthesis of fragrance compounds. In household products and cleaning formulations, it can function as a scent additive in detergents and cleaners. In industrial manufacturing, it serves as a building block for more complex fragrance structures. Additionally, it may be employed in coatings and inks as a fragrance additive, depending on regulatory requirements and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1303.65
    methanol 828.02
    isopropanol 1071.91
    water 0.18
    ethyl acetate 2011.01
    n-propanol 1015.62
    acetone 1944.99
    n-butanol 1116.0
    acetonitrile 1021.63
    DMF 1914.61
    toluene 1218.99
    isobutanol 879.24
    1,4-dioxane 2275.89
    methyl acetate 1210.28
    THF 3963.11
    2-butanone 1540.02
    n-pentanol 599.91
    sec-butanol 860.73
    n-hexane 287.02
    ethylene glycol 66.7
    NMP 1759.38
    cyclohexane 510.48
    DMSO 852.18
    n-butyl acetate 1837.08
    n-octanol 449.25
    chloroform 2987.2
    n-propyl acetate 881.62
    acetic acid 744.49
    dichloromethane 2654.26
    cyclohexanone 2337.8
    propylene glycol 196.15
    isopropyl acetate 1462.82
    DMAc 1390.27
    2-ethoxyethanol 619.22
    isopentanol 1108.71
    n-heptane 187.74
    ethyl formate 712.4
    1,2-dichloroethane 1953.2
    n-hexanol 1331.85
    2-methoxyethanol 1219.41
    isobutyl acetate 687.71
    tetrachloromethane 423.59
    n-pentyl acetate 830.43
    transcutol 4395.21
    n-heptanol 435.27
    ethylbenzene 488.31
    MIBK 1145.63
    2-propoxyethanol 1678.47
    tert-butanol 1341.29
    MTBE 2026.33
    2-butoxyethanol 714.86
    propionic acid 589.76
    o-xylene 607.18
    formic acid 145.53
    diethyl ether 2122.25
    m-xylene 884.12
    p-xylene 581.1
    chlorobenzene 1296.65
    dimethyl carbonate 515.4
    n-octane 66.05
    formamide 238.21
    cyclopentanone 2391.33
    2-pentanone 1683.51
    anisole 829.87
    cyclopentyl methyl ether 2266.83
    gamma-butyrolactone 2214.15
    1-methoxy-2-propanol 1237.71
    pyridine 1600.17
    3-pentanone 1141.86
    furfural 1442.6
    n-dodecane 45.1
    diethylene glycol 687.12
    diisopropyl ether 824.72
    tert-amyl alcohol 984.24
    acetylacetone 1622.38
    n-hexadecane 54.93
    acetophenone 635.89
    methyl propionate 1314.49
    isopentyl acetate 1710.38
    trichloroethylene 3199.86
    n-nonanol 389.51
    cyclohexanol 1247.89
    benzyl alcohol 508.45
    2-ethylhexanol 749.3
    isooctanol 371.9
    dipropyl ether 1045.06
    1,2-dichlorobenzene 1038.61
    ethyl lactate 324.16
    propylene carbonate 1280.04
    n-methylformamide 649.79
    2-pentanol 933.2
    n-pentane 274.66
    1-propoxy-2-propanol 1319.34
    1-methoxy-2-propyl acetate 1746.28
    2-(2-methoxypropoxy) propanol 757.77
    mesitylene 560.51
    ε-caprolactone 1931.38
    p-cymene 357.9
    epichlorohydrin 2812.77
    1,1,1-trichloroethane 1918.34
    2-aminoethanol 254.7
    morpholine-4-carbaldehyde 1840.39
    sulfolane 1884.42
    2,2,4-trimethylpentane 148.79
    2-methyltetrahydrofuran 3172.44
    n-hexyl acetate 1291.54
    isooctane 145.75
    2-(2-butoxyethoxy)ethanol 1129.22
    sec-butyl acetate 765.2
    tert-butyl acetate 1607.59
    decalin 204.39
    glycerin 222.75
    diglyme 1846.8
    acrylic acid 403.07
    isopropyl myristate 436.5
    n-butyric acid 1254.08
    acetyl acetate 1046.97
    di(2-ethylhexyl) phthalate 346.96
    ethyl propionate 822.71
    nitromethane 1243.87
    1,2-diethoxyethane 1805.46
    benzonitrile 829.6
    trioctyl phosphate 259.33
    1-bromopropane 1469.6
    gamma-valerolactone 2688.75
    n-decanol 272.7
    triethyl phosphate 341.9
    4-methyl-2-pentanol 605.23
    propionitrile 846.56
    vinylene carbonate 998.0
    1,1,2-trichlorotrifluoroethane 1170.18
    DMS 882.31
    cumene 332.04
    2-octanol 311.84
    2-hexanone 847.74
    octyl acetate 533.28
    limonene 631.96
    1,2-dimethoxyethane 1270.6
    ethyl orthosilicate 369.74
    tributyl phosphate 368.58
    diacetone alcohol 1160.4
    N,N-dimethylaniline 541.74
    acrylonitrile 765.22
    aniline 991.79
    1,3-propanediol 515.75
    bromobenzene 1524.06
    dibromomethane 1923.07
    1,1,2,2-tetrachloroethane 2443.62
    2-methyl-cyclohexyl acetate 731.85
    tetrabutyl urea 410.54
    diisobutyl methanol 402.11
    2-phenylethanol 840.71
    styrene 571.08
    dioctyl adipate 545.76
    dimethyl sulfate 589.73
    ethyl butyrate 949.06
    methyl lactate 424.84
    butyl lactate 550.91
    diethyl carbonate 532.83
    propanediol butyl ether 620.46
    triethyl orthoformate 635.91
    p-tert-butyltoluene 370.72
    methyl 4-tert-butylbenzoate 665.81
    morpholine 2825.3
    tert-butylamine 1031.33
    n-dodecanol 202.01
    dimethoxymethane 1665.15
    ethylene carbonate 942.26
    cyrene 496.66
    2-ethoxyethyl acetate 1192.81
    2-ethylhexyl acetate 1328.99
    1,2,4-trichlorobenzene 1128.1
    4-methylpyridine 2041.08
    dibutyl ether 866.7
    2,6-dimethyl-4-heptanol 402.11
    DEF 1637.7
    dimethyl isosorbide 1345.22
    tetrachloroethylene 1367.68
    eugenol 541.63
    triacetin 841.07
    span 80 686.94
    1,4-butanediol 154.95
    1,1-dichloroethane 2000.9
    2-methyl-1-pentanol 642.15
    methyl formate 496.46
    2-methyl-1-butanol 981.67
    n-decane 88.15
    butyronitrile 1209.46
    3,7-dimethyl-1-octanol 553.68
    1-chlorooctane 426.07
    1-chlorotetradecane 155.07
    n-nonane 91.45
    undecane 61.13
    tert-butylcyclohexane 188.22
    cyclooctane 183.51
    cyclopentanol 998.64
    tetrahydropyran 3143.72
    tert-amyl methyl ether 1249.93
    2,5,8-trioxanonane 1069.21
    1-hexene 772.69
    2-isopropoxyethanol 554.82
    2,2,2-trifluoroethanol 230.78
    methyl butyrate 972.36

    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