3,5,6,6-Tetramethyl-4-methyleneheptan-2-one

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  • Identifiers

    CAS number
    81786-75-6

    Molecular formula
    C12H22O

    SMILES
    CC(C(=O)C)C(=C)C(C)C(C)(C)C

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Woody 82.9%
    Dry 46.42%
    Floral 42.64%
    Herbal 41.88%
    Vetiver 39.74%
    Amber 39.0%
    Orris 38.45%
    Camphoreous 37.7%
    Pine 32.57%
    Cedar 31.21%

     

    Flavor
    Green 43.22%
    Woody 39.4%
    Herbal 35.81%
    Herb 26.18%
    Floral 23.16%
    Citrus 22.81%
    Lavender 22.73%
    Wood 22.32%
    Bergamot 21.9%
    Camphor 21.5%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    9.01 (weak base)

    Molecular weight
    182.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    217°C

    Flash point

    • 83.64 ˚C est.

  • Synonyms

    • 3,5,6,6-Tetramethyl-4-methyleneheptan-2-one
    • 81786-75-6
    • EINECS 279-825-5
    • 2-Heptanone, 3,5,6,6-tetramethyl-4-methylene-
    • DTXSID8052564
    • RefChem:486468
    • DTXCID5031137
    • 279-825-5
    • 3,5,6,6-tetramethyl-4-methylideneheptan-2-one
    • 3,5,6,6-woody amylene
    • SCHEMBL163144
    • FRUPGGSBENIUTJ-UHFFFAOYSA-N
    • NS00013234
    • 81786-75-6

  • Applications

    Chemical name: 3,5,6,6-Tetramethyl-4-methyleneheptan-2-one; CAS number: 81786-75-6. The compound is used as a fragrance ingredient and odorant in perfumery, may serve as an intermediate in the synthesis of aroma compounds in industrial manufacturing, is employed in cosmetics/personal care formulations to impart scent, and in household products such as cleaners and air fresheners to contribute fragrance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 771.39
    methanol 644.52
    isopropanol 1054.0
    water 3.1
    ethyl acetate 879.61
    n-propanol 804.87
    acetone 969.89
    n-butanol 754.36
    acetonitrile 959.01
    DMF 1142.97
    toluene 748.07
    isobutanol 785.23
    1,4-dioxane 1817.88
    methyl acetate 858.82
    THF 2562.29
    2-butanone 931.28
    n-pentanol 472.32
    sec-butanol 933.49
    n-hexane 284.41
    ethylene glycol 129.19
    NMP 1240.01
    cyclohexane 458.68
    DMSO 562.79
    n-butyl acetate 919.67
    n-octanol 540.71
    chloroform 2696.23
    n-propyl acetate 515.95
    acetic acid 528.6
    dichloromethane 1962.33
    cyclohexanone 1595.55
    propylene glycol 327.04
    isopropyl acetate 633.16
    DMAc 995.39
    2-ethoxyethanol 418.83
    isopentanol 727.21
    n-heptane 278.38
    ethyl formate 581.87
    1,2-dichloroethane 1082.74
    n-hexanol 1097.43
    2-methoxyethanol 789.32
    isobutyl acetate 395.8
    tetrachloromethane 693.94
    n-pentyl acetate 494.39
    transcutol 1274.74
    n-heptanol 493.26
    ethylbenzene 526.54
    MIBK 558.69
    2-propoxyethanol 975.17
    tert-butanol 1564.53
    MTBE 1237.94
    2-butoxyethanol 526.62
    propionic acid 602.56
    o-xylene 567.41
    formic acid 141.67
    diethyl ether 798.81
    m-xylene 618.04
    p-xylene 732.92
    chlorobenzene 874.74
    dimethyl carbonate 288.69
    n-octane 109.99
    formamide 217.86
    cyclopentanone 1721.38
    2-pentanone 755.96
    anisole 741.77
    cyclopentyl methyl ether 1139.11
    gamma-butyrolactone 1729.7
    1-methoxy-2-propanol 816.97
    pyridine 1061.25
    3-pentanone 601.1
    furfural 1284.72
    n-dodecane 78.28
    diethylene glycol 510.17
    diisopropyl ether 386.34
    tert-amyl alcohol 1137.83
    acetylacetone 864.18
    n-hexadecane 90.54
    acetophenone 606.63
    methyl propionate 644.78
    isopentyl acetate 864.06
    trichloroethylene 2078.97
    n-nonanol 452.03
    cyclohexanol 1043.89
    benzyl alcohol 497.18
    2-ethylhexanol 661.59
    isooctanol 410.72
    dipropyl ether 662.56
    1,2-dichlorobenzene 790.32
    ethyl lactate 281.96
    propylene carbonate 1155.9
    n-methylformamide 486.02
    2-pentanol 636.47
    n-pentane 244.12
    1-propoxy-2-propanol 905.21
    1-methoxy-2-propyl acetate 813.04
    2-(2-methoxypropoxy) propanol 545.93
    mesitylene 437.11
    ε-caprolactone 1304.75
    p-cymene 433.42
    epichlorohydrin 1641.52
    1,1,1-trichloroethane 1725.8
    2-aminoethanol 337.72
    morpholine-4-carbaldehyde 1264.09
    sulfolane 1496.03
    2,2,4-trimethylpentane 145.79
    2-methyltetrahydrofuran 1919.63
    n-hexyl acetate 840.54
    isooctane 122.27
    2-(2-butoxyethoxy)ethanol 634.78
    sec-butyl acetate 432.57
    tert-butyl acetate 764.19
    decalin 221.09
    glycerin 324.44
    diglyme 1037.38
    acrylic acid 420.99
    isopropyl myristate 376.54
    n-butyric acid 876.77
    acetyl acetate 585.16
    di(2-ethylhexyl) phthalate 309.44
    ethyl propionate 494.27
    nitromethane 887.48
    1,2-diethoxyethane 679.8
    benzonitrile 754.08
    trioctyl phosphate 256.76
    1-bromopropane 904.02
    gamma-valerolactone 1787.7
    n-decanol 332.98
    triethyl phosphate 304.05
    4-methyl-2-pentanol 433.68
    propionitrile 847.43
    vinylene carbonate 954.17
    1,1,2-trichlorotrifluoroethane 947.58
    DMS 525.15
    cumene 385.74
    2-octanol 415.51
    2-hexanone 572.1
    octyl acetate 451.25
    limonene 616.08
    1,2-dimethoxyethane 907.79
    ethyl orthosilicate 296.15
    tributyl phosphate 286.98
    diacetone alcohol 755.55
    N,N-dimethylaniline 526.96
    acrylonitrile 793.28
    aniline 702.24
    1,3-propanediol 499.23
    bromobenzene 939.59
    dibromomethane 1386.28
    1,1,2,2-tetrachloroethane 1730.1
    2-methyl-cyclohexyl acetate 626.01
    tetrabutyl urea 362.81
    diisobutyl methanol 423.95
    2-phenylethanol 667.16
    styrene 517.31
    dioctyl adipate 446.01
    dimethyl sulfate 444.22
    ethyl butyrate 639.88
    methyl lactate 364.12
    butyl lactate 417.66
    diethyl carbonate 441.93
    propanediol butyl ether 555.79
    triethyl orthoformate 461.34
    p-tert-butyltoluene 458.36
    methyl 4-tert-butylbenzoate 619.03
    morpholine 1858.17
    tert-butylamine 1163.46
    n-dodecanol 255.27
    dimethoxymethane 712.32
    ethylene carbonate 797.97
    cyrene 523.31
    2-ethoxyethyl acetate 543.79
    2-ethylhexyl acetate 707.58
    1,2,4-trichlorobenzene 935.03
    4-methylpyridine 1294.18
    dibutyl ether 573.81
    2,6-dimethyl-4-heptanol 423.95
    DEF 738.74
    dimethyl isosorbide 1060.15
    tetrachloroethylene 1101.65
    eugenol 496.52
    triacetin 576.18
    span 80 588.23
    1,4-butanediol 197.69
    1,1-dichloroethane 1578.32
    2-methyl-1-pentanol 465.16
    methyl formate 429.37
    2-methyl-1-butanol 688.45
    n-decane 140.79
    butyronitrile 962.4
    3,7-dimethyl-1-octanol 538.26
    1-chlorooctane 423.75
    1-chlorotetradecane 175.83
    n-nonane 146.94
    undecane 102.86
    tert-butylcyclohexane 228.25
    cyclooctane 165.48
    cyclopentanol 1118.79
    tetrahydropyran 1884.17
    tert-amyl methyl ether 828.74
    2,5,8-trioxanonane 734.08
    1-hexene 586.2
    2-isopropoxyethanol 384.87
    2,2,2-trifluoroethanol 258.26
    methyl butyrate 635.32

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.0095 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.086 %
Category 2
Products applied to the axillae
 0.1 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.086 %
Category 3
Products applied to the face/body using fingertips
 0.019 % Category 8
Products with significant anogenital exposure
 0.0032 %
Category 4
Products related to fine fragrance
 1.9 % Category 9
Products with body and hand exposure, primarily rinse off
 0.39 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.26 % Category 10A
Household care products with mostly hand contact
 0.39 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.029 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 2.6 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.0095 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.0032 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.0032 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.0032 %
Category 6
Products with oral and lip exposure
 0.0095 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction