Cyclohexene, 4-ethoxy-1-methyl-4-(1-methylethyl)-

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  • Identifiers

    CAS number
    54982-76-2

    Molecular formula
    C12H22O

    SMILES
    CCOC1(CCC(=CC1)C)C(C)C

  • Odor profile

    Fragrance
    Green 70.57%
    Herbal 68.31%
    Woody 53.7%
    Fresh 52.24%
    Spicy 51.67%
    Fruity 51.47%
    Citrus 50.46%
    Mint 46.37%
    Floral 44.61%
    Earthy 42.98%

     

    Flavor
    Green 55.61%
    Herbal 55.53%
    Fruity 40.91%
    Woody 40.56%
    Spicy 36.5%
    Floral 35.14%
    Herb 34.93%
    Earthy 33.44%
    Sweet 32.69%
    Tropical 30.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    10.07 (weak base)

    Molecular weight
    182.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    214°C

    Flash point

    • 69.76 ˚C est.

  • Synonyms

    • 54982-76-2
    • 4-Ethoxy-4-isopropylmethylcyclohex-1-ene
    • Cyclohexene, 4-ethoxy-1-methyl-4-(1-methylethyl)-
    • 4-Ethoxy-4-isopropyl-1-methylcyclohexene
    • EINECS 259-422-0
    • 4-Ethoxy-4-(isopropyl)-1-methylcyclohexene
    • 4-ethoxy-1-methyl-4-propan-2-ylcyclohexene
    • DTXSID50866456
    • 4-ethoxy-1-methyl-4-(propan-2-yl)cyclohex-1-ene
    • 4-Ethoxy-p-menth-1-ene
    • SCHEMBL16633973
    • DTXCID30814738
    • RRBKCTRIOFQEIN-UHFFFAOYSA-N
    • AKOS037645873
    • AS-64385
    • DB-316539
    • NS00058021
    • G83048
    • 4-ETHOXY-4-ISOPROPYL-1-METHYLCYCLOHEX-1-ENE

  • Applications

    Cyclohexene, 4-ethoxy-1-methyl-4-(1-methylethyl)- (CAS 54982-76-2) is primarily used as an organic synthesis intermediate and as a reactive monomer for specialty polymers and coatings. In perfumery and cosmetics, its substituted cyclohexene core provides a building block for fragrance ingredients and related formulations. It can also serve as an intermediate in cosmetic ingredient synthesis and, as a processing aid, may be used as a solvent or diluent in chemical manufacturing. Additionally, the compound is sometimes evaluated for use in fragrance formulation and aroma chemistry research.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 793.18
    methanol 573.34
    isopropanol 783.48
    water 1.15
    ethyl acetate 888.21
    n-propanol 834.93
    acetone 530.58
    n-butanol 1050.57
    acetonitrile 612.61
    DMF 444.69
    toluene 1198.97
    isobutanol 772.12
    1,4-dioxane 1751.67
    methyl acetate 655.88
    THF 1677.24
    2-butanone 768.69
    n-pentanol 765.7
    sec-butanol 892.47
    n-hexane 704.63
    ethylene glycol 84.58
    NMP 558.31
    cyclohexane 1079.33
    DMSO 380.67
    n-butyl acetate 1290.03
    n-octanol 715.52
    chloroform 3659.42
    n-propyl acetate 604.73
    acetic acid 379.19
    dichloromethane 2572.37
    cyclohexanone 1267.98
    propylene glycol 155.77
    isopropyl acetate 680.03
    DMAc 592.13
    2-ethoxyethanol 586.74
    isopentanol 1011.53
    n-heptane 680.82
    ethyl formate 458.2
    1,2-dichloroethane 1236.98
    n-hexanol 1410.34
    2-methoxyethanol 656.67
    isobutyl acetate 526.01
    tetrachloromethane 1006.01
    n-pentyl acetate 789.88
    transcutol 1863.23
    n-heptanol 700.24
    ethylbenzene 697.88
    MIBK 566.41
    2-propoxyethanol 1033.03
    tert-butanol 1072.88
    MTBE 1433.84
    2-butoxyethanol 696.19
    propionic acid 398.32
    o-xylene 775.19
    formic acid 87.1
    diethyl ether 1443.14
    m-xylene 772.4
    p-xylene 853.6
    chlorobenzene 1131.04
    dimethyl carbonate 168.8
    n-octane 238.74
    formamide 119.95
    cyclopentanone 895.31
    2-pentanone 709.65
    anisole 820.62
    cyclopentyl methyl ether 1205.38
    gamma-butyrolactone 793.18
    1-methoxy-2-propanol 588.39
    pyridine 1242.97
    3-pentanone 645.13
    furfural 764.28
    n-dodecane 160.13
    diethylene glycol 442.94
    diisopropyl ether 601.76
    tert-amyl alcohol 979.35
    acetylacetone 547.54
    n-hexadecane 182.59
    acetophenone 629.64
    methyl propionate 497.37
    isopentyl acetate 1135.5
    trichloroethylene 2119.63
    n-nonanol 632.06
    cyclohexanol 1129.09
    benzyl alcohol 562.95
    2-ethylhexanol 1026.58
    isooctanol 593.96
    dipropyl ether 1163.19
    1,2-dichlorobenzene 1005.26
    ethyl lactate 238.93
    propylene carbonate 621.24
    n-methylformamide 227.41
    2-pentanol 845.01
    n-pentane 642.1
    1-propoxy-2-propanol 846.41
    1-methoxy-2-propyl acetate 680.8
    2-(2-methoxypropoxy) propanol 595.65
    mesitylene 538.73
    ε-caprolactone 1136.74
    p-cymene 602.36
    epichlorohydrin 1153.77
    1,1,1-trichloroethane 1688.21
    2-aminoethanol 242.81
    morpholine-4-carbaldehyde 774.14
    sulfolane 743.53
    2,2,4-trimethylpentane 298.59
    2-methyltetrahydrofuran 1724.15
    n-hexyl acetate 1057.4
    isooctane 218.77
    2-(2-butoxyethoxy)ethanol 768.03
    sec-butyl acetate 543.03
    tert-butyl acetate 693.21
    decalin 422.15
    glycerin 169.99
    diglyme 1360.25
    acrylic acid 255.75
    isopropyl myristate 469.98
    n-butyric acid 781.73
    acetyl acetate 524.29
    di(2-ethylhexyl) phthalate 373.59
    ethyl propionate 533.77
    nitromethane 425.93
    1,2-diethoxyethane 1107.16
    benzonitrile 903.89
    trioctyl phosphate 290.38
    1-bromopropane 1476.71
    gamma-valerolactone 1022.79
    n-decanol 462.22
    triethyl phosphate 356.85
    4-methyl-2-pentanol 518.41
    propionitrile 785.94
    vinylene carbonate 600.97
    1,1,2-trichlorotrifluoroethane 675.66
    DMS 469.42
    cumene 533.94
    2-octanol 544.84
    2-hexanone 665.06
    octyl acetate 544.43
    limonene 870.82
    1,2-dimethoxyethane 1143.21
    ethyl orthosilicate 393.88
    tributyl phosphate 336.82
    diacetone alcohol 524.12
    N,N-dimethylaniline 590.85
    acrylonitrile 588.42
    aniline 811.06
    1,3-propanediol 411.48
    bromobenzene 1345.83
    dibromomethane 2162.28
    1,1,2,2-tetrachloroethane 1864.26
    2-methyl-cyclohexyl acetate 699.92
    tetrabutyl urea 382.05
    diisobutyl methanol 510.14
    2-phenylethanol 754.98
    styrene 768.28
    dioctyl adipate 521.27
    dimethyl sulfate 207.45
    ethyl butyrate 823.84
    methyl lactate 197.82
    butyl lactate 424.24
    diethyl carbonate 526.57
    propanediol butyl ether 513.52
    triethyl orthoformate 610.29
    p-tert-butyltoluene 560.08
    methyl 4-tert-butylbenzoate 619.18
    morpholine 1624.05
    tert-butylamine 1027.58
    n-dodecanol 361.9
    dimethoxymethane 466.76
    ethylene carbonate 547.93
    cyrene 403.92
    2-ethoxyethyl acetate 732.41
    2-ethylhexyl acetate 1034.64
    1,2,4-trichlorobenzene 1074.47
    4-methylpyridine 1448.27
    dibutyl ether 973.5
    2,6-dimethyl-4-heptanol 510.14
    DEF 694.36
    dimethyl isosorbide 836.48
    tetrachloroethylene 1302.83
    eugenol 497.26
    triacetin 672.17
    span 80 616.91
    1,4-butanediol 196.11
    1,1-dichloroethane 1525.18
    2-methyl-1-pentanol 780.02
    methyl formate 168.04
    2-methyl-1-butanol 988.6
    n-decane 282.55
    butyronitrile 1061.75
    3,7-dimethyl-1-octanol 712.7
    1-chlorooctane 711.43
    1-chlorotetradecane 285.5
    n-nonane 300.28
    undecane 200.88
    tert-butylcyclohexane 380.12
    cyclooctane 432.57
    cyclopentanol 787.84
    tetrahydropyran 2150.06
    tert-amyl methyl ether 1038.76
    2,5,8-trioxanonane 836.54
    1-hexene 1202.45
    2-isopropoxyethanol 526.27
    2,2,2-trifluoroethanol 131.7
    methyl butyrate 645.38

    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
Blackcurrant bud 1 68606-81-5 Ribes nigrum L., fam. Grossulariaceae 1.15%