5,6-Dimethyl-5-hepten-2-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    687-68-3

    Molecular formula
    C9H16O

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 78.09%
    Herbal 55.46%
    Floral 48.33%
    Woody 44.42%
    Ketonic 44.26%
    Fresh 41.93%
    Spicy 40.95%
    Citrus 40.91%
    Green 38.58%
    Rose 37.64%

     

    Flavor
    Green 59.21%
    Fruity 53.41%
    Citrus 47.05%
    Floral 45.51%
    Woody 45.34%
    Earthy 43.93%
    Bitter 40.11%
    Sweet 38.15%
    Nutty 36.75%
    Lavender 34.22%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    9.81 (weak base)

    Molecular weight
    140.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    195°C

    Flash point

    • 59.08 ˚C est.

  • Synonyms

    • 5,6-Dimethyl-5-hepten-2-one
    • 5-Hepten-2-one, 5,6-dimethyl-
    • 687-68-3
    • EINECS 211-698-3
    • DTXSID9060994
    • 2-Hepten-6-one, 2,3-dimethyl-
    • RefChem:101205
    • DTXCID5046192
    • HASNVACCRLSDMU-UHFFFAOYSA-N
    • 5,6-Dimethylhept-5-en-2-one
    • 8ZBM4Q2QH7
    • SCHEMBL233191
    • 5,6-dimethyl-5-hepten-2-on
    • NS00036690
    • 687-68-3

  • Applications

    5,6-Dimethyl-5-hepten-2-one (CAS 687-68-3) is used mainly as a fragrance ingredient and odorant with green- and fruity-like notes in perfumery and cosmetics, and it can also serve as a fragrance intermediate or fixative in formulation work. It may be employed as a flavor/aroma component in certain food-related applications under regulatory allowances. It is also used in household products such as air fresheners and cleaners to impart a distinctive scent. In industrial manufacturing, it can function as a fragrance additive in coatings, inks, and polymer formulations, or as an intermediate in the synthesis of more complex fragrance compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1219.9
    methanol 873.24
    isopropanol 1299.14
    water 6.23
    ethyl acetate 824.34
    n-propanol 945.38
    acetone 991.36
    n-butanol 838.33
    acetonitrile 1126.65
    DMF 766.25
    toluene 402.71
    isobutanol 662.97
    1,4-dioxane 1708.13
    methyl acetate 850.32
    THF 1574.55
    2-butanone 852.24
    n-pentanol 488.45
    sec-butanol 993.85
    n-hexane 239.28
    ethylene glycol 189.17
    NMP 680.75
    cyclohexane 288.57
    DMSO 510.66
    n-butyl acetate 487.24
    n-octanol 396.33
    chloroform 2346.69
    n-propyl acetate 349.6
    acetic acid 633.44
    dichloromethane 1514.29
    cyclohexanone 917.58
    propylene glycol 406.23
    isopropyl acetate 443.05
    DMAc 770.05
    2-ethoxyethanol 536.79
    isopentanol 617.4
    n-heptane 191.01
    ethyl formate 432.9
    1,2-dichloroethane 713.41
    n-hexanol 719.41
    2-methoxyethanol 930.56
    isobutyl acetate 221.37
    tetrachloromethane 464.48
    n-pentyl acetate 348.0
    transcutol 1388.11
    n-heptanol 350.09
    ethylbenzene 269.32
    MIBK 310.67
    2-propoxyethanol 803.17
    tert-butanol 1261.41
    MTBE 788.91
    2-butoxyethanol 474.37
    propionic acid 622.81
    o-xylene 290.38
    formic acid 180.13
    diethyl ether 816.14
    m-xylene 260.44
    p-xylene 363.82
    chlorobenzene 423.89
    dimethyl carbonate 164.55
    n-octane 74.8
    formamide 303.23
    cyclopentanone 917.31
    2-pentanone 573.49
    anisole 466.82
    cyclopentyl methyl ether 617.19
    gamma-butyrolactone 913.53
    1-methoxy-2-propanol 821.71
    pyridine 899.98
    3-pentanone 475.17
    furfural 722.16
    n-dodecane 56.07
    diethylene glycol 432.81
    diisopropyl ether 218.13
    tert-amyl alcohol 906.17
    acetylacetone 574.51
    n-hexadecane 61.75
    acetophenone 356.95
    methyl propionate 515.78
    isopentyl acetate 393.21
    trichloroethylene 1267.38
    n-nonanol 353.73
    cyclohexanol 738.71
    benzyl alcohol 348.81
    2-ethylhexanol 413.96
    isooctanol 254.54
    dipropyl ether 473.31
    1,2-dichlorobenzene 372.85
    ethyl lactate 185.44
    propylene carbonate 519.09
    n-methylformamide 448.55
    2-pentanol 610.18
    n-pentane 208.21
    1-propoxy-2-propanol 620.85
    1-methoxy-2-propyl acetate 433.13
    2-(2-methoxypropoxy) propanol 439.35
    mesitylene 158.83
    ε-caprolactone 825.31
    p-cymene 190.81
    epichlorohydrin 962.64
    1,1,1-trichloroethane 1067.82
    2-aminoethanol 480.79
    morpholine-4-carbaldehyde 906.56
    sulfolane 674.03
    2,2,4-trimethylpentane 81.3
    2-methyltetrahydrofuran 1279.37
    n-hexyl acetate 573.73
    isooctane 52.31
    2-(2-butoxyethoxy)ethanol 568.0
    sec-butyl acetate 273.27
    tert-butyl acetate 415.77
    decalin 124.45
    glycerin 352.56
    diglyme 905.99
    acrylic acid 458.24
    isopropyl myristate 231.09
    n-butyric acid 737.7
    acetyl acetate 464.92
    di(2-ethylhexyl) phthalate 190.02
    ethyl propionate 349.85
    nitromethane 867.95
    1,2-diethoxyethane 566.46
    benzonitrile 461.35
    trioctyl phosphate 141.3
    1-bromopropane 634.97
    gamma-valerolactone 1171.94
    n-decanol 252.95
    triethyl phosphate 188.71
    4-methyl-2-pentanol 304.54
    propionitrile 800.25
    vinylene carbonate 454.72
    1,1,2-trichlorotrifluoroethane 667.61
    DMS 339.59
    cumene 191.2
    2-octanol 276.48
    2-hexanone 404.46
    octyl acetate 293.8
    limonene 300.48
    1,2-dimethoxyethane 891.46
    ethyl orthosilicate 184.4
    tributyl phosphate 167.71
    diacetone alcohol 495.88
    N,N-dimethylaniline 316.03
    acrylonitrile 740.98
    aniline 483.12
    1,3-propanediol 612.17
    bromobenzene 420.28
    dibromomethane 1067.25
    1,1,2,2-tetrachloroethane 1138.48
    2-methyl-cyclohexyl acetate 320.61
    tetrabutyl urea 206.9
    diisobutyl methanol 216.39
    2-phenylethanol 377.43
    styrene 293.89
    dioctyl adipate 289.61
    dimethyl sulfate 228.83
    ethyl butyrate 387.35
    methyl lactate 260.81
    butyl lactate 253.19
    diethyl carbonate 263.88
    propanediol butyl ether 434.42
    triethyl orthoformate 277.1
    p-tert-butyltoluene 197.29
    methyl 4-tert-butylbenzoate 345.31
    morpholine 1780.68
    tert-butylamine 874.72
    n-dodecanol 196.19
    dimethoxymethane 468.33
    ethylene carbonate 408.34
    cyrene 312.85
    2-ethoxyethyl acetate 433.9
    2-ethylhexyl acetate 330.45
    1,2,4-trichlorobenzene 464.66
    4-methylpyridine 841.19
    dibutyl ether 447.42
    2,6-dimethyl-4-heptanol 216.39
    DEF 545.19
    dimethyl isosorbide 605.49
    tetrachloroethylene 705.56
    eugenol 320.22
    triacetin 448.25
    span 80 460.83
    1,4-butanediol 209.26
    1,1-dichloroethane 1128.97
    2-methyl-1-pentanol 398.33
    methyl formate 288.05
    2-methyl-1-butanol 572.51
    n-decane 100.13
    butyronitrile 758.45
    3,7-dimethyl-1-octanol 332.3
    1-chlorooctane 268.22
    1-chlorotetradecane 108.38
    n-nonane 104.33
    undecane 72.08
    tert-butylcyclohexane 124.06
    cyclooctane 91.66
    cyclopentanol 706.63
    tetrahydropyran 1474.15
    tert-amyl methyl ether 548.75
    2,5,8-trioxanonane 608.88
    1-hexene 507.19
    2-isopropoxyethanol 421.68
    2,2,2-trifluoroethanol 232.69
    methyl butyrate 426.16

    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