Diethyldimethylcyclohex-2-en-1-one

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  • Identifiers

    CAS number
    68845-36-3

    Molecular formula
    C12H20O

    SMILES
    CCC1C(CC(=O)C(=C1CC)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 69.45%
    Spicy 53.27%
    Herbal 43.37%
    Dry 40.85%
    Mint 35.55%
    Tobacco 33.58%
    Orris 32.52%
    Warm 31.77%
    Phenolic 31.06%
    Sweet 30.93%

     

    Flavor
    Herbal 63.68%
    Woody 53.13%
    Minty 51.54%
    Spicy 43.21%
    Spice 36.7%
    Fresh 35.26%
    Mint 29.82%
    Herb 29.63%
    Celery 28.81%
    Camphor 27.01%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    9.7 (weak base)

    Molecular weight
    180.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    241°C

    Flash point

    • 95.7 ˚C est.

  • Synonyms

    • Diethyldimethylcyclohex-2-en-1-one
    • 68845-36-3
    • 3,4-diethyl-2,5-dimethylcyclohex-2-en-1-one
    • Diethyldimethyl-2-cyclohexenone
    • 2-Cyclohexen-1-one, diethyldimethyl-
    • DTXSID9052424
    • EINECS 272-462-3
    • SCHEMBL3506420
    • DTXCID6030996
    • XTLADQIHXKMVGQ-UHFFFAOYSA-N
    • NS00012218
    • 272-462-3
    • Azarbre

  • Applications

    Diethyldimethylcyclohex-2-en-1-one (CAS 68845-36-3) is primarily used as a fragrance ingredient, contributing distinctive odor notes in perfumery and cosmetics; it is often evaluated for use in personal care products and cosmetics as part of a fragrance formulation; it is also used in household products and air fresheners as an odorant; it can serve as a fragrance intermediate in industrial fragrance synthesis and formulation work; it may be added to coatings and inks in small amounts to impart aroma; and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2241.41
    methanol 2482.77
    isopropanol 1756.21
    water 1.58
    ethyl acetate 2475.21
    n-propanol 2121.2
    acetone 3476.65
    n-butanol 1848.87
    acetonitrile 3752.59
    DMF 3457.59
    toluene 1881.31
    isobutanol 1374.05
    1,4-dioxane 4841.3
    methyl acetate 2258.11
    THF 6116.04
    2-butanone 2686.53
    n-pentanol 801.88
    sec-butanol 1207.18
    n-hexane 244.62
    ethylene glycol 240.1
    NMP 2219.38
    cyclohexane 530.63
    DMSO 2333.93
    n-butyl acetate 1705.88
    n-octanol 518.26
    chloroform 7004.15
    n-propyl acetate 1174.62
    acetic acid 1039.33
    dichloromethane 7129.5
    cyclohexanone 4227.82
    propylene glycol 282.91
    isopropyl acetate 1359.09
    DMAc 1298.02
    2-ethoxyethanol 1070.55
    isopentanol 1225.44
    n-heptane 134.85
    ethyl formate 1455.31
    1,2-dichloroethane 4947.06
    n-hexanol 1294.11
    2-methoxyethanol 2355.15
    isobutyl acetate 692.16
    tetrachloromethane 1270.82
    n-pentyl acetate 1032.19
    transcutol 2333.1
    n-heptanol 517.08
    ethylbenzene 701.46
    MIBK 1153.78
    2-propoxyethanol 1919.16
    tert-butanol 1568.34
    MTBE 2077.13
    2-butoxyethanol 840.62
    propionic acid 1081.71
    o-xylene 820.06
    formic acid 303.73
    diethyl ether 3136.71
    m-xylene 1091.85
    p-xylene 763.89
    chlorobenzene 2273.69
    dimethyl carbonate 651.56
    n-octane 80.02
    formamide 596.46
    cyclopentanone 4550.32
    2-pentanone 2354.27
    anisole 1226.47
    cyclopentyl methyl ether 2610.56
    gamma-butyrolactone 4271.88
    1-methoxy-2-propanol 1595.94
    pyridine 3485.33
    3-pentanone 1703.37
    furfural 2486.12
    n-dodecane 52.92
    diethylene glycol 969.84
    diisopropyl ether 685.44
    tert-amyl alcohol 1051.78
    acetylacetone 1836.36
    n-hexadecane 66.12
    acetophenone 864.34
    methyl propionate 1743.92
    isopentyl acetate 1318.28
    trichloroethylene 6996.12
    n-nonanol 422.88
    cyclohexanol 1610.43
    benzyl alcohol 799.66
    2-ethylhexanol 616.77
    isooctanol 414.06
    dipropyl ether 885.22
    1,2-dichlorobenzene 1579.15
    ethyl lactate 338.51
    propylene carbonate 1690.84
    n-methylformamide 2078.23
    2-pentanol 1047.43
    n-pentane 272.09
    1-propoxy-2-propanol 1101.64
    1-methoxy-2-propyl acetate 1143.8
    2-(2-methoxypropoxy) propanol 494.56
    mesitylene 630.82
    ε-caprolactone 2776.59
    p-cymene 351.44
    epichlorohydrin 5129.26
    1,1,1-trichloroethane 3843.3
    2-aminoethanol 577.34
    morpholine-4-carbaldehyde 2535.5
    sulfolane 3574.71
    2,2,4-trimethylpentane 104.32
    2-methyltetrahydrofuran 3811.54
    n-hexyl acetate 1275.14
    isooctane 107.98
    2-(2-butoxyethoxy)ethanol 815.29
    sec-butyl acetate 691.26
    tert-butyl acetate 1262.44
    decalin 181.52
    glycerin 339.64
    diglyme 1696.28
    acrylic acid 828.4
    isopropyl myristate 380.29
    n-butyric acid 1655.89
    acetyl acetate 1083.97
    di(2-ethylhexyl) phthalate 292.08
    ethyl propionate 973.73
    nitromethane 2776.4
    1,2-diethoxyethane 1454.52
    benzonitrile 1556.39
    trioctyl phosphate 243.46
    1-bromopropane 2802.52
    gamma-valerolactone 4532.7
    n-decanol 287.21
    triethyl phosphate 302.51
    4-methyl-2-pentanol 514.99
    propionitrile 2940.28
    vinylene carbonate 1659.28
    1,1,2-trichlorotrifluoroethane 1559.74
    DMS 882.0
    cumene 403.54
    2-octanol 409.74
    2-hexanone 1153.28
    octyl acetate 494.44
    limonene 539.88
    1,2-dimethoxyethane 2193.46
    ethyl orthosilicate 301.84
    tributyl phosphate 285.85
    diacetone alcohol 968.53
    N,N-dimethylaniline 636.46
    acrylonitrile 3281.08
    aniline 1567.39
    1,3-propanediol 1061.98
    bromobenzene 2537.1
    dibromomethane 4315.12
    1,1,2,2-tetrachloroethane 4214.06
    2-methyl-cyclohexyl acetate 538.24
    tetrabutyl urea 359.66
    diisobutyl methanol 329.91
    2-phenylethanol 864.79
    styrene 900.95
    dioctyl adipate 422.61
    dimethyl sulfate 815.39
    ethyl butyrate 813.59
    methyl lactate 473.51
    butyl lactate 503.28
    diethyl carbonate 464.82
    propanediol butyl ether 573.49
    triethyl orthoformate 501.54
    p-tert-butyltoluene 357.65
    methyl 4-tert-butylbenzoate 650.06
    morpholine 4884.76
    tert-butylamine 994.48
    n-dodecanol 205.46
    dimethoxymethane 2597.56
    ethylene carbonate 1550.81
    cyrene 472.42
    2-ethoxyethyl acetate 1205.72
    2-ethylhexyl acetate 980.43
    1,2,4-trichlorobenzene 1628.41
    4-methylpyridine 3357.04
    dibutyl ether 804.09
    2,6-dimethyl-4-heptanol 329.91
    DEF 2046.07
    dimethyl isosorbide 1026.99
    tetrachloroethylene 2935.62
    eugenol 609.39
    triacetin 649.13
    span 80 475.79
    1,4-butanediol 317.74
    1,1-dichloroethane 4715.84
    2-methyl-1-pentanol 655.82
    methyl formate 1628.08
    2-methyl-1-butanol 1215.13
    n-decane 104.62
    butyronitrile 2919.01
    3,7-dimethyl-1-octanol 437.31
    1-chlorooctane 497.51
    1-chlorotetradecane 159.56
    n-nonane 106.99
    undecane 72.19
    tert-butylcyclohexane 166.49
    cyclooctane 162.96
    cyclopentanol 1637.55
    tetrahydropyran 5120.18
    tert-amyl methyl ether 1114.62
    2,5,8-trioxanonane 856.72
    1-hexene 819.08
    2-isopropoxyethanol 708.0
    2,2,2-trifluoroethanol 372.4
    methyl butyrate 1327.69

    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