1,3-Hexanedione, 5-methyl-1-(3-methyl-3-cyclohexen-1-yl)-

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  • Identifiers

    CAS number
    72928-14-4

    Molecular formula
    C14H22O2

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

  • Odor profile

    Fragrance
    Fruity 55.39%
    Herbal 43.86%
    Floral 41.61%
    Woody 39.06%
    Mint 38.17%
    Green 35.49%
    Sweet 30.95%
    Jasmin 28.12%
    Fresh 27.0%
    Spicy 26.32%

     

    Flavor
    Fruity 52.36%
    Herbal 28.34%
    Berry 27.63%
    Minty 24.57%
    Tropical 24.41%
    Sweet 22.25%
    Animal 21.74%
    Spicy 21.1%
    Floral 19.4%
    Leaves 19.23%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.25 (weak base)

    Molecular weight
    222.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    303°C

    Flash point

    • 133.18 ˚C est.

  • Synonyms

    • 72928-14-4
    • EINECS 277-053-3
    • 1,3-Hexanedione, 5-methyl-1-(3-methyl-3-cyclohexen-1-yl)-
    • 5-Methyl-1-(3-methyl-3-cyclohexenyl)-1,3-hexanedione
    • 5-Methyl-1-(3-methylcyclohex-3-enyl)hexane-1,3-dione
    • DTXSID80888308
    • SCHEMBL5993083
    • QASVIWADBJDQAA-UHFFFAOYSA-N
    • DTXCID401027588
    • NS00060538

  • Applications

    Commonly used as a fragrance ingredient and odorant in perfumery and cosmetic formulations, the compound 1,3-Hexanedione, 5-methyl-1-(3-methyl-3-cyclohexen-1-yl)- (CAS 72928-14-4) is also employed as a precursor in the synthesis of more complex fragrance materials in industrial manufacturing. It serves as a scent component in household products such as air fresheners and cleaners, and may be used as a fragrance additive in coatings, inks, and other consumer products. In addition, it functions as a chemical building block in specialty chemical synthesis for research and development, with use governed by formulation constraints and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 842.15
    methanol 862.44
    isopropanol 806.33
    water 0.93
    ethyl acetate 711.54
    n-propanol 657.14
    acetone 1167.23
    n-butanol 712.0
    acetonitrile 590.25
    DMF 1273.81
    toluene 330.74
    isobutanol 567.1
    1,4-dioxane 1230.41
    methyl acetate 550.39
    THF 1611.29
    2-butanone 776.33
    n-pentanol 403.74
    sec-butanol 580.63
    n-hexane 75.48
    ethylene glycol 157.43
    NMP 981.51
    cyclohexane 116.05
    DMSO 895.53
    n-butyl acetate 478.48
    n-octanol 191.14
    chloroform 2027.42
    n-propyl acetate 331.09
    acetic acid 822.25
    dichloromethane 1290.91
    cyclohexanone 1084.71
    propylene glycol 309.18
    isopropyl acetate 523.6
    DMAc 991.57
    2-ethoxyethanol 458.97
    isopentanol 687.99
    n-heptane 24.89
    ethyl formate 379.6
    1,2-dichloroethane 991.87
    n-hexanol 550.66
    2-methoxyethanol 888.53
    isobutyl acetate 255.6
    tetrachloromethane 217.59
    n-pentyl acetate 251.79
    transcutol 2365.18
    n-heptanol 183.47
    ethylbenzene 179.59
    MIBK 473.77
    2-propoxyethanol 781.81
    tert-butanol 971.77
    MTBE 720.68
    2-butoxyethanol 369.59
    propionic acid 536.96
    o-xylene 215.1
    formic acid 240.77
    diethyl ether 698.13
    m-xylene 282.12
    p-xylene 230.39
    chlorobenzene 481.41
    dimethyl carbonate 223.16
    n-octane 11.6
    formamide 290.48
    cyclopentanone 1070.13
    2-pentanone 702.14
    anisole 373.26
    cyclopentyl methyl ether 714.06
    gamma-butyrolactone 1042.75
    1-methoxy-2-propanol 800.51
    pyridine 723.67
    3-pentanone 469.53
    furfural 834.02
    n-dodecane 10.29
    diethylene glycol 556.39
    diisopropyl ether 208.24
    tert-amyl alcohol 628.06
    acetylacetone 738.28
    n-hexadecane 12.29
    acetophenone 333.02
    methyl propionate 487.55
    isopentyl acetate 481.14
    trichloroethylene 1745.44
    n-nonanol 168.39
    cyclohexanol 660.76
    benzyl alcohol 327.28
    2-ethylhexanol 249.72
    isooctanol 154.59
    dipropyl ether 238.57
    1,2-dichlorobenzene 434.46
    ethyl lactate 186.79
    propylene carbonate 606.75
    n-methylformamide 474.3
    2-pentanol 503.81
    n-pentane 59.07
    1-propoxy-2-propanol 529.96
    1-methoxy-2-propyl acetate 539.05
    2-(2-methoxypropoxy) propanol 425.06
    mesitylene 167.49
    ε-caprolactone 839.4
    p-cymene 104.73
    epichlorohydrin 1283.34
    1,1,1-trichloroethane 955.6
    2-aminoethanol 358.55
    morpholine-4-carbaldehyde 994.94
    sulfolane 973.31
    2,2,4-trimethylpentane 35.92
    2-methyltetrahydrofuran 1095.33
    n-hexyl acetate 425.43
    isooctane 32.16
    2-(2-butoxyethoxy)ethanol 613.16
    sec-butyl acetate 278.53
    tert-butyl acetate 531.91
    decalin 54.36
    glycerin 384.72
    diglyme 970.4
    acrylic acid 445.06
    isopropyl myristate 150.95
    n-butyric acid 843.3
    acetyl acetate 461.07
    di(2-ethylhexyl) phthalate 164.48
    ethyl propionate 297.34
    nitromethane 1005.44
    1,2-diethoxyethane 535.18
    benzonitrile 421.89
    trioctyl phosphate 113.65
    1-bromopropane 560.14
    gamma-valerolactone 1273.07
    n-decanol 120.24
    triethyl phosphate 134.15
    4-methyl-2-pentanol 297.83
    propionitrile 457.6
    vinylene carbonate 509.1
    1,1,2-trichlorotrifluoroethane 898.42
    DMS 350.23
    cumene 131.6
    2-octanol 124.71
    2-hexanone 403.72
    octyl acetate 192.19
    limonene 162.62
    1,2-dimethoxyethane 802.01
    ethyl orthosilicate 135.7
    tributyl phosphate 152.48
    diacetone alcohol 604.97
    N,N-dimethylaniline 237.61
    acrylonitrile 485.07
    aniline 466.2
    1,3-propanediol 558.35
    bromobenzene 477.25
    dibromomethane 886.31
    1,1,2,2-tetrachloroethane 1666.11
    2-methyl-cyclohexyl acetate 249.04
    tetrabutyl urea 183.27
    diisobutyl methanol 143.5
    2-phenylethanol 352.32
    styrene 219.93
    dioctyl adipate 220.53
    dimethyl sulfate 333.64
    ethyl butyrate 262.79
    methyl lactate 290.88
    butyl lactate 250.64
    diethyl carbonate 182.74
    propanediol butyl ether 428.72
    triethyl orthoformate 191.49
    p-tert-butyltoluene 101.75
    methyl 4-tert-butylbenzoate 293.61
    morpholine 1455.69
    tert-butylamine 546.92
    n-dodecanol 87.88
    dimethoxymethane 645.03
    ethylene carbonate 457.36
    cyrene 322.63
    2-ethoxyethyl acetate 409.04
    2-ethylhexyl acetate 335.2
    1,2,4-trichlorobenzene 544.61
    4-methylpyridine 791.82
    dibutyl ether 229.49
    2,6-dimethyl-4-heptanol 143.5
    DEF 614.31
    dimethyl isosorbide 572.26
    tetrachloroethylene 857.83
    eugenol 302.65
    triacetin 381.19
    span 80 354.82
    1,4-butanediol 200.68
    1,1-dichloroethane 1090.24
    2-methyl-1-pentanol 399.77
    methyl formate 377.56
    2-methyl-1-butanol 571.84
    n-decane 18.59
    butyronitrile 580.72
    3,7-dimethyl-1-octanol 224.75
    1-chlorooctane 120.53
    1-chlorotetradecane 42.49
    n-nonane 17.67
    undecane 13.4
    tert-butylcyclohexane 49.64
    cyclooctane 33.66
    cyclopentanol 594.63
    tetrahydropyran 1201.43
    tert-amyl methyl ether 438.56
    2,5,8-trioxanonane 592.54
    1-hexene 277.63
    2-isopropoxyethanol 368.63
    2,2,2-trifluoroethanol 287.67
    methyl butyrate 392.89

    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