methyl (3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexenoate

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  • Identifiers

    CAS number
    244626-75-3

    Molecular formula
    C17H28O2

    SMILES
    CC1=C(C(CCC1)(C)C)CC/C(=C/CC(=O)OC)/C

    Safety labels

  • Odor profile

    Fragrance
    Floral 72.47%
    Woody 69.85%
    Fruity 66.53%
    Sweet 64.66%
    Powdery 49.65%
    Violet 46.96%
    Berry 46.6%
    Rose 44.77%
    Waxy 43.82%
    Tropical 38.53%

     

    Flavor
    Woody 63.67%
    Floral 54.34%
    Sweet 33.52%
    Fruity 33.28%
    Wood 30.63%
    Orris 28.95%
    Rose 27.31%
    Herbal 27.24%
    Tropical 26.5%
    Balsam 25.32%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    8.4 (weak base)

    Molecular weight
    264.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    318°C

    Flash point

    • 134.73 ˚C est.

  • Synonyms

    • Methyl (3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexenoate
    • 244626-75-3
    • RefChem:157115
    • 607-380-2
    • SCHEMBL10044151
    • DTXSID801154826
    • (E)-Methyl 4-methyl-6-(2,6,6-trimethylcyclohex-1-enyl)hex-3-enoate
    • Methyl (3E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-enoate
    • 244626-75-3

  • Applications

    For methyl (3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexenoate (CAS number: 244626-75-3), practical applications primarily lie in perfumery/fragrance formulations as an aroma/odorant with the potential to contribute lasting notes and function as a fixative; it is also used as a fragrance ingredient in cosmetics and personal-care products; in household products such as air fresheners and scented cleaners as a scent additive; and it may be evaluated as an aroma chemical intermediate in industrial fragrance synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 585.33
    methanol 488.65
    isopropanol 367.33
    water 0.1
    ethyl acetate 349.36
    n-propanol 429.48
    acetone 142.18
    n-butanol 404.66
    acetonitrile 116.2
    DMF 171.26
    toluene 303.7
    isobutanol 209.5
    1,4-dioxane 1040.69
    methyl acetate 190.38
    THF 885.0
    2-butanone 223.13
    n-pentanol 237.0
    sec-butanol 277.36
    n-hexane 12.4
    ethylene glycol 14.29
    NMP 99.43
    cyclohexane 43.61
    DMSO 93.23
    n-butyl acetate 210.44
    n-octanol 60.86
    chloroform 707.79
    n-propyl acetate 156.22
    acetic acid 98.26
    dichloromethane 515.04
    cyclohexanone 275.07
    propylene glycol 49.41
    isopropyl acetate 206.87
    DMAc 189.45
    2-ethoxyethanol 336.03
    isopentanol 249.0
    n-heptane 9.4
    ethyl formate 118.88
    1,2-dichloroethane 272.95
    n-hexanol 251.37
    2-methoxyethanol 507.3
    isobutyl acetate 114.23
    tetrachloromethane 65.42
    n-pentyl acetate 107.36
    transcutol 1102.83
    n-heptanol 84.4
    ethylbenzene 119.83
    MIBK 137.53
    2-propoxyethanol 443.02
    tert-butanol 346.39
    MTBE 330.12
    2-butoxyethanol 190.15
    propionic acid 78.49
    o-xylene 123.75
    formic acid 34.91
    diethyl ether 488.55
    m-xylene 159.95
    p-xylene 129.46
    chlorobenzene 197.83
    dimethyl carbonate 43.19
    n-octane 4.15
    formamide 62.57
    cyclopentanone 200.92
    2-pentanone 197.26
    anisole 258.34
    cyclopentyl methyl ether 274.37
    gamma-butyrolactone 175.48
    1-methoxy-2-propanol 375.89
    pyridine 473.19
    3-pentanone 134.47
    furfural 198.89
    n-dodecane 3.35
    diethylene glycol 160.25
    diisopropyl ether 84.29
    tert-amyl alcohol 228.64
    acetylacetone 174.3
    n-hexadecane 4.02
    acetophenone 157.94
    methyl propionate 166.46
    isopentyl acetate 205.02
    trichloroethylene 479.08
    n-nonanol 64.43
    cyclohexanol 199.11
    benzyl alcohol 170.85
    2-ethylhexanol 113.73
    isooctanol 66.2
    dipropyl ether 153.96
    1,2-dichlorobenzene 156.47
    ethyl lactate 54.38
    propylene carbonate 110.41
    n-methylformamide 98.81
    2-pentanol 192.3
    n-pentane 15.7
    1-propoxy-2-propanol 257.67
    1-methoxy-2-propyl acetate 276.36
    2-(2-methoxypropoxy) propanol 187.77
    mesitylene 81.53
    ε-caprolactone 258.31
    p-cymene 56.11
    epichlorohydrin 401.23
    1,1,1-trichloroethane 236.46
    2-aminoethanol 90.14
    morpholine-4-carbaldehyde 304.37
    sulfolane 118.36
    2,2,4-trimethylpentane 10.02
    2-methyltetrahydrofuran 520.37
    n-hexyl acetate 138.03
    isooctane 8.91
    2-(2-butoxyethoxy)ethanol 286.34
    sec-butyl acetate 144.33
    tert-butyl acetate 213.16
    decalin 18.68
    glycerin 54.33
    diglyme 511.76
    acrylic acid 41.89
    isopropyl myristate 57.57
    n-butyric acid 208.31
    acetyl acetate 146.03
    di(2-ethylhexyl) phthalate 62.23
    ethyl propionate 133.84
    nitromethane 122.52
    1,2-diethoxyethane 381.76
    benzonitrile 158.94
    trioctyl phosphate 36.05
    1-bromopropane 233.04
    gamma-valerolactone 408.31
    n-decanol 44.62
    triethyl phosphate 62.08
    4-methyl-2-pentanol 95.07
    propionitrile 164.29
    vinylene carbonate 116.22
    1,1,2-trichlorotrifluoroethane 159.57
    DMS 94.75
    cumene 68.81
    2-octanol 47.86
    2-hexanone 144.63
    octyl acetate 69.37
    limonene 71.83
    1,2-dimethoxyethane 525.13
    ethyl orthosilicate 74.1
    tributyl phosphate 44.71
    diacetone alcohol 178.82
    N,N-dimethylaniline 152.49
    acrylonitrile 137.59
    aniline 242.35
    1,3-propanediol 222.72
    bromobenzene 209.27
    dibromomethane 336.9
    1,1,2,2-tetrachloroethane 404.02
    2-methyl-cyclohexyl acetate 138.14
    tetrabutyl urea 56.58
    diisobutyl methanol 57.62
    2-phenylethanol 207.2
    styrene 143.86
    dioctyl adipate 90.49
    dimethyl sulfate 39.98
    ethyl butyrate 156.46
    methyl lactate 50.88
    butyl lactate 76.1
    diethyl carbonate 90.62
    propanediol butyl ether 113.09
    triethyl orthoformate 123.12
    p-tert-butyltoluene 58.44
    methyl 4-tert-butylbenzoate 131.3
    morpholine 1217.89
    tert-butylamine 206.45
    n-dodecanol 31.65
    dimethoxymethane 312.19
    ethylene carbonate 108.8
    cyrene 127.9
    2-ethoxyethyl acetate 204.0
    2-ethylhexyl acetate 163.6
    1,2,4-trichlorobenzene 174.46
    4-methylpyridine 412.74
    dibutyl ether 89.69
    2,6-dimethyl-4-heptanol 57.62
    DEF 195.98
    dimethyl isosorbide 292.79
    tetrachloroethylene 230.03
    eugenol 135.73
    triacetin 130.54
    span 80 148.97
    1,4-butanediol 58.68
    1,1-dichloroethane 267.37
    2-methyl-1-pentanol 183.81
    methyl formate 47.5
    2-methyl-1-butanol 213.0
    n-decane 6.88
    butyronitrile 240.65
    3,7-dimethyl-1-octanol 72.72
    1-chlorooctane 37.76
    1-chlorotetradecane 13.91
    n-nonane 5.82
    undecane 4.56
    tert-butylcyclohexane 17.71
    cyclooctane 11.07
    cyclopentanol 137.0
    tetrahydropyran 869.29
    tert-amyl methyl ether 193.62
    2,5,8-trioxanonane 341.96
    1-hexene 77.88
    2-isopropoxyethanol 209.7
    2,2,2-trifluoroethanol 19.79
    methyl butyrate 161.0

    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