3,4,5,6,6-Pentamethylhept-3-en-2-one

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  • Identifiers

    CAS number
    86115-11-9

    Molecular formula
    C12H22O

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

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Woody 78.95%
    Floral 61.03%
    Orris 49.04%
    Dry 46.57%
    Violet 39.88%
    Amber 39.22%
    Vetiver 38.02%
    Musk 37.21%
    Powdery 35.93%
    Herbal 34.92%

     

    Flavor
    Woody 53.31%
    Green 45.68%
    Herbal 40.17%
    Citrus 32.81%
    Camphor 31.35%
    Floral 28.86%
    Lavender 28.0%
    Herb 27.69%
    Earthy 27.28%
    Bergamot 26.29%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    9.64 (weak base)

    Molecular weight
    182.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    213°C

    Flash point

    • 85.65 ˚C est.

  • Synonyms

    • 3,4,5,6,6-Pentamethylhept-3-en-2-one
    • 86115-11-9
    • DTXSID6052582
    • 3-Hepten-2-one, 3,4,5,6,6-pentamethyl-
    • WOODY AMYLENE
    • DTXCID3031155
    • IXIYWQIFBRZMNR-UHFFFAOYSA-N
    • NS00092698

  • Applications

    3,4,5,6,6-Pentamethylhept-3-en-2-one (CAS 86115-11-9) is primarily used as a fragrance ingredient in perfumery and cosmetics, functioning as an odorant and, in some formulations, as a light fixative; it may also be employed as a scent additive in household products such as cleaners and air fresheners; in coatings and inks, it can be incorporated to impart or modify odor characteristics; in polymers and plastics, it may serve as a fragrance modifier to influence odor release; and it can be used as an intermediate in organic synthesis for fragrance-related compounds in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 562.09
    methanol 472.41
    isopropanol 739.58
    water 2.44
    ethyl acetate 821.96
    n-propanol 626.92
    acetone 891.15
    n-butanol 596.26
    acetonitrile 931.53
    DMF 1003.13
    toluene 720.53
    isobutanol 596.16
    1,4-dioxane 1660.24
    methyl acetate 805.1
    THF 2268.27
    2-butanone 884.22
    n-pentanol 377.32
    sec-butanol 729.25
    n-hexane 289.22
    ethylene glycol 87.57
    NMP 1176.18
    cyclohexane 421.6
    DMSO 420.6
    n-butyl acetate 820.26
    n-octanol 463.36
    chloroform 2450.81
    n-propyl acetate 479.85
    acetic acid 397.06
    dichloromethane 1859.27
    cyclohexanone 1432.49
    propylene glycol 200.66
    isopropyl acetate 543.06
    DMAc 885.82
    2-ethoxyethanol 333.28
    isopentanol 552.42
    n-heptane 256.73
    ethyl formate 524.7
    1,2-dichloroethane 1007.22
    n-hexanol 888.03
    2-methoxyethanol 595.09
    isobutyl acetate 358.49
    tetrachloromethane 650.81
    n-pentyl acetate 453.47
    transcutol 969.31
    n-heptanol 427.76
    ethylbenzene 506.42
    MIBK 482.51
    2-propoxyethanol 834.14
    tert-butanol 1092.79
    MTBE 1011.41
    2-butoxyethanol 471.45
    propionic acid 466.11
    o-xylene 545.82
    formic acid 104.32
    diethyl ether 767.9
    m-xylene 573.46
    p-xylene 724.26
    chlorobenzene 829.52
    dimethyl carbonate 251.18
    n-octane 110.31
    formamide 176.4
    cyclopentanone 1616.61
    2-pentanone 686.98
    anisole 719.7
    cyclopentyl methyl ether 1056.45
    gamma-butyrolactone 1563.84
    1-methoxy-2-propanol 615.08
    pyridine 1014.32
    3-pentanone 577.93
    furfural 1137.8
    n-dodecane 75.87
    diethylene glycol 380.61
    diisopropyl ether 340.72
    tert-amyl alcohol 879.07
    acetylacetone 728.03
    n-hexadecane 88.8
    acetophenone 575.18
    methyl propionate 599.83
    isopentyl acetate 722.65
    trichloroethylene 1921.49
    n-nonanol 397.18
    cyclohexanol 832.34
    benzyl alcohol 448.82
    2-ethylhexanol 585.85
    isooctanol 360.73
    dipropyl ether 608.69
    1,2-dichlorobenzene 748.58
    ethyl lactate 244.71
    propylene carbonate 1003.55
    n-methylformamide 432.0
    2-pentanol 504.36
    n-pentane 225.83
    1-propoxy-2-propanol 724.62
    1-methoxy-2-propyl acetate 683.3
    2-(2-methoxypropoxy) propanol 454.05
    mesitylene 404.16
    ε-caprolactone 1210.58
    p-cymene 404.41
    epichlorohydrin 1490.01
    1,1,1-trichloroethane 1605.92
    2-aminoethanol 234.71
    morpholine-4-carbaldehyde 1175.99
    sulfolane 1291.49
    2,2,4-trimethylpentane 129.35
    2-methyltetrahydrofuran 1734.57
    n-hexyl acetate 764.61
    isooctane 102.01
    2-(2-butoxyethoxy)ethanol 521.24
    sec-butyl acetate 395.76
    tert-butyl acetate 632.35
    decalin 218.48
    glycerin 201.38
    diglyme 875.57
    acrylic acid 343.14
    isopropyl myristate 338.12
    n-butyric acid 691.77
    acetyl acetate 513.78
    di(2-ethylhexyl) phthalate 272.03
    ethyl propionate 471.94
    nitromethane 756.76
    1,2-diethoxyethane 589.87
    benzonitrile 712.36
    trioctyl phosphate 221.57
    1-bromopropane 856.81
    gamma-valerolactone 1650.16
    n-decanol 289.66
    triethyl phosphate 285.74
    4-methyl-2-pentanol 333.89
    propionitrile 841.91
    vinylene carbonate 837.19
    1,1,2-trichlorotrifluoroethane 753.25
    DMS 498.07
    cumene 370.81
    2-octanol 355.98
    2-hexanone 533.34
    octyl acetate 410.69
    limonene 563.79
    1,2-dimethoxyethane 775.86
    ethyl orthosilicate 282.2
    tributyl phosphate 244.69
    diacetone alcohol 592.72
    N,N-dimethylaniline 504.15
    acrylonitrile 757.49
    aniline 630.52
    1,3-propanediol 342.48
    bromobenzene 904.77
    dibromomethane 1320.34
    1,1,2,2-tetrachloroethane 1540.35
    2-methyl-cyclohexyl acetate 559.83
    tetrabutyl urea 321.14
    diisobutyl methanol 336.02
    2-phenylethanol 607.9
    styrene 507.98
    dioctyl adipate 397.52
    dimethyl sulfate 373.03
    ethyl butyrate 584.6
    methyl lactate 287.79
    butyl lactate 351.63
    diethyl carbonate 407.71
    propanediol butyl ether 428.85
    triethyl orthoformate 416.7
    p-tert-butyltoluene 432.8
    methyl 4-tert-butylbenzoate 547.96
    morpholine 1645.72
    tert-butylamine 846.6
    n-dodecanol 222.89
    dimethoxymethane 652.67
    ethylene carbonate 709.88
    cyrene 450.71
    2-ethoxyethyl acetate 492.43
    2-ethylhexyl acetate 615.63
    1,2,4-trichlorobenzene 866.58
    4-methylpyridine 1215.53
    dibutyl ether 519.51
    2,6-dimethyl-4-heptanol 336.02
    DEF 671.49
    dimethyl isosorbide 948.91
    tetrachloroethylene 984.68
    eugenol 449.05
    triacetin 509.16
    span 80 485.53
    1,4-butanediol 141.11
    1,1-dichloroethane 1453.6
    2-methyl-1-pentanol 377.81
    methyl formate 380.22
    2-methyl-1-butanol 542.34
    n-decane 138.02
    butyronitrile 882.53
    3,7-dimethyl-1-octanol 434.5
    1-chlorooctane 399.25
    1-chlorotetradecane 163.99
    n-nonane 144.33
    undecane 99.53
    tert-butylcyclohexane 213.73
    cyclooctane 158.31
    cyclopentanol 899.33
    tetrahydropyran 1704.36
    tert-amyl methyl ether 713.25
    2,5,8-trioxanonane 608.69
    1-hexene 582.8
    2-isopropoxyethanol 308.39
    2,2,2-trifluoroethanol 201.16
    methyl butyrate 573.75

    Scent© AI

1 4

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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