Pentamethylheptenone, (3Z)-

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  • Identifiers

    CAS number
    81786-73-4

    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
    Moderate

    Boiling point est.
    218°C

    Flash point

    • 85.65 ˚C est.

  • Synonyms

    • (Z)-3,4,5,6,6-Pentamethylhept-3-en-2-one
    • 81786-73-4
    • Acetyl diisoamylene
    • Pentamethylheptenone, (3Z)-
    • EINECS 279-822-9
    • 18682V2R6J
    • UNII-18682V2R6J
    • 3-Hepten-2-one, 3,4,5,6,6-pentamethyl-, (Z)-
    • (Z)-WOODY AMYLENE
    • 3-Hepten-2-one, 3,4,5,6,6-pentamethyl-, (3Z)-
    • DTXSID8052562
    • CIS-3-PENTAMETHYL HEPTEN-2-ONE
    • (3Z)-pentamethylheptenone
    • SCHEMBL1474583
    • DTXCID5031135
    • IXIYWQIFBRZMNR-HJWRWDBZSA-N
    • NS00076056
    • Q27251974
    • 279-822-9
    • Koavone

  • Applications

    Pentamethylheptenone, (3Z)- (CAS 81786-73-4) is primarily used in perfumery as a fragrance ingredient and odorant, providing a distinctive aroma profile and acting as a minor fixative in cosmetic and personal care formulations. It is commonly evaluated as an intermediate in fragrance synthesis and may function as a solvent or co-solvent in industrial manufacturing. In coatings and inks, as well as cleaning products, it may be employed as a fragrance additive to impart or stabilize scent. It may also find use in household products such as diffusers or air fresheners. In polymer and plastics processing, it may be used as a fragrance additive or processing aid where odor considerations are relevant. Usage is typically subject to local regulations and formulation limits.

    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

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