5,5-Dimethyl-2-cyclohexene-1,4-dione

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    45731-99-5

    Molecular formula
    C8H10O2

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

  • Odor profile

    Sweet 76.11%
    Caramellic 68.65%
    Burnt 52.34%
    Tobacco 51.98%
    Mint 41.5%
    Nutty 41.39%
    Woody 39.44%
    Hay 38.93%
    Coffee 35.01%
    Roasted 34.84%

    Scent© AI

  • Properties

    XLogP3-AA
    0.6

    Molecular weight
    138.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    267°C

    Flash point est.
    82.06 ˚C

  • Synonyms

    • 5,5-dimethyl-2-cyclohexene-1,4-dione
    • 2,2-dimethylbenzoquinone
    • SCHEMBL3908567
    • UMZMJSKQALIZJH-UHFFFAOYSA-N
    • 5,5-dimethyl-cyclohex-2-ene-1,4-dione

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 183.07
    methanol 274.08
    isopropanol 128.47
    water 9.68
    ethyl acetate 193.2
    n-propanol 130.66
    acetone 209.91
    n-butanol 113.98
    acetonitrile 249.84
    DMF 333.52
    toluene 82.71
    isobutanol 91.38
    1,4-dioxane 288.03
    methyl acetate 196.54
    THF 373.69
    2-butanone 171.29
    n-pentanol 91.19
    sec-butanol 102.89
    n-hexane 20.38
    ethylene glycol 55.25
    NMP 302.64
    cyclohexane 14.54
    DMSO 198.05
    n-butyl acetate 107.96
    n-octanol 69.69
    chloroform 447.84
    n-propyl acetate 111.22
    acetic acid 264.59
    dichloromethane 351.12
    cyclohexanone 192.56
    propylene glycol 53.13
    isopropyl acetate 122.3
    DMAc 244.6
    2-ethoxyethanol 173.25
    isopentanol 104.66
    n-heptane 13.56
    ethyl formate 134.07
    1,2-dichloroethane 190.28
    n-hexanol 119.62
    2-methoxyethanol 254.3
    isobutyl acetate 73.1
    tetrachloromethane 77.79
    n-pentyl acetate 77.24
    transcutol 488.77
    n-heptanol 63.82
    ethylbenzene 64.35
    MIBK 114.6
    2-propoxyethanol 203.58
    tert-butanol 164.6
    MTBE 131.09
    2-butoxyethanol 112.05
    propionic acid 158.29
    o-xylene 72.13
    formic acid 171.89
    diethyl ether 161.06
    m-xylene 83.72
    p-xylene 87.45
    chlorobenzene 118.11
    dimethyl carbonate 90.14
    n-octane 7.1
    formamide 217.44
    cyclopentanone 263.83
    2-pentanone 148.54
    anisole 142.28
    cyclopentyl methyl ether 170.59
    gamma-butyrolactone 350.86
    1-methoxy-2-propanol 194.96
    pyridine 171.55
    3-pentanone 117.33
    furfural 275.24
    n-dodecane 6.19
    diethylene glycol 166.69
    diisopropyl ether 62.51
    tert-amyl alcohol 129.43
    acetylacetone 188.62
    n-hexadecane 7.08
    acetophenone 132.16
    methyl propionate 145.93
    isopentyl acetate 101.23
    trichloroethylene 380.06
    n-nonanol 61.25
    cyclohexanol 89.03
    benzyl alcohol 97.27
    2-ethylhexanol 64.96
    isooctanol 51.68
    dipropyl ether 78.34
    1,2-dichlorobenzene 127.37
    ethyl lactate 69.63
    propylene carbonate 195.72
    n-methylformamide 202.16
    2-pentanol 90.94
    n-pentane 16.66
    1-propoxy-2-propanol 125.07
    1-methoxy-2-propyl acetate 134.25
    2-(2-methoxypropoxy) propanol 124.99
    mesitylene 54.02
    ε-caprolactone 200.13
    p-cymene 41.75
    epichlorohydrin 311.56
    1,1,1-trichloroethane 222.48
    2-aminoethanol 98.23
    morpholine-4-carbaldehyde 320.27
    sulfolane 299.11
    2,2,4-trimethylpentane 12.5
    2-methyltetrahydrofuran 227.42
    n-hexyl acetate 124.87
    isooctane 11.42
    2-(2-butoxyethoxy)ethanol 159.45
    sec-butyl acetate 87.57
    tert-butyl acetate 139.25
    decalin 16.98
    glycerin 88.7
    diglyme 262.29
    acrylic acid 153.03
    isopropyl myristate 51.23
    n-butyric acid 165.38
    acetyl acetate 148.64
    di(2-ethylhexyl) phthalate 49.77
    ethyl propionate 107.35
    nitromethane 405.03
    1,2-diethoxyethane 139.83
    benzonitrile 128.46
    trioctyl phosphate 36.36
    1-bromopropane 116.97
    gamma-valerolactone 315.15
    n-decanol 44.2
    triethyl phosphate 56.95
    4-methyl-2-pentanol 67.7
    propionitrile 146.58
    vinylene carbonate 179.48
    1,1,2-trichlorotrifluoroethane 206.68
    DMS 120.87
    cumene 51.18
    2-octanol 44.88
    2-hexanone 107.86
    octyl acetate 62.35
    limonene 51.3
    1,2-dimethoxyethane 244.85
    ethyl orthosilicate 55.45
    tributyl phosphate 48.01
    diacetone alcohol 148.05
    N,N-dimethylaniline 104.44
    acrylonitrile 189.8
    aniline 105.84
    1,3-propanediol 126.02
    bromobenzene 111.99
    dibromomethane 220.22
    1,1,2,2-tetrachloroethane 285.14
    2-methyl-cyclohexyl acetate 82.57
    tetrabutyl urea 58.27
    diisobutyl methanol 45.59
    2-phenylethanol 102.43
    styrene 71.07
    dioctyl adipate 70.35
    dimethyl sulfate 138.73
    ethyl butyrate 92.41
    methyl lactate 88.94
    butyl lactate 67.62
    diethyl carbonate 74.43
    propanediol butyl ether 104.34
    triethyl orthoformate 69.92
    p-tert-butyltoluene 41.97
    methyl 4-tert-butylbenzoate 111.77
    morpholine 274.42
    tert-butylamine 103.88
    n-dodecanol 32.84
    dimethoxymethane 220.05
    ethylene carbonate 146.63
    cyrene 123.84
    2-ethoxyethyl acetate 119.9
    2-ethylhexyl acetate 79.9
    1,2,4-trichlorobenzene 143.65
    4-methylpyridine 182.32
    dibutyl ether 70.01
    2,6-dimethyl-4-heptanol 45.59
    DEF 165.72
    dimethyl isosorbide 209.67
    tetrachloroethylene 192.88
    eugenol 106.22
    triacetin 126.78
    span 80 94.2
    1,4-butanediol 58.94
    1,1-dichloroethane 221.06
    2-methyl-1-pentanol 86.14
    methyl formate 173.24
    2-methyl-1-butanol 93.03
    n-decane 10.8
    butyronitrile 139.86
    3,7-dimethyl-1-octanol 68.42
    1-chlorooctane 44.17
    1-chlorotetradecane 18.22
    n-nonane 10.04
    undecane 7.84
    tert-butylcyclohexane 18.01
    cyclooctane 7.78
    cyclopentanol 106.59
    tetrahydropyran 192.1
    tert-amyl methyl ether 107.96
    2,5,8-trioxanonane 189.62
    1-hexene 62.01
    2-isopropoxyethanol 121.49
    2,2,2-trifluoroethanol 136.85
    methyl butyrate 122.91

    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

Botanical

Name CAS Botanical Proportion
Saffron 2 8022-19-3 Crocus sativus L., fam. Iridaceae 0.2%