Megastigma-4,6(Z),8(Z)-triene

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  • Identifiers

    CAS number
    51468-86-1

    Molecular formula
    C13H20

    SMILES
    C/C=C/C=C\1/C(=CCCC1(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 81.72%
    Sweet 74.49%
    Fruity 60.37%
    Floral 59.38%
    Tropical 56.93%
    Spicy 50.83%
    Berry 47.79%
    Herbal 47.07%
    Balsamic 44.52%
    Citrus 41.52%

     

    Flavor
    Woody 60.89%
    Wood 43.13%
    Sweet 40.18%
    Citrus 40.14%
    Herbal 38.27%
    Spicy 37.47%
    Balsam 36.97%
    Balsamic 31.33%
    Spice 30.02%
    Fresh 29.71%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    10.05 (weak base)

    Molecular weight
    176.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    231°C

    Flash point

    • 96.29 ˚C est.

  • Synonyms

    • Megastigma-4,6(Z),8(Z)-triene
    • Megastigma-4,6E,8E-triene
    • DTXSID2069028
    • BYDQKMZEOZVIJM-ATKGFRKTSA-N
    • BYDQKMZEOZVIJM-FPONQXLSSA-N
    • DTXSID101016035
    • Megastigma-4,6(Z),8(E)-triene
    • megastigme-4,6(Z),8(Z)-triene
    • 6-(BUT-2-EN-1-YLIDENE)-1,5,5-TRIMETHYLCYCLOHEX-1-ENE
    • (6E)-6-[(2E)-but-2-en-1-ylidene]-1,5,5-trimethylcyclohex-1-ene
    • 51468-86-1
    • 6-But-2-enylidene-1,5,5-trimethylcyclohexene (isomer I)
    • (6E)-6-[(2E)-2-Butenylidene]-1,5,5-trimethyl-1-cyclohexene
    • (6E)-6-[(2E)-2-Butenylidene]-1,5,5-trimethyl-1-cyclohexene #
    • 51468-86-1

  • Applications

    Megastigma-4,6(Z),8(Z)-triene (CAS 51468-86-1) is a polyene compound that is typically viewed as a synthetic intermediate with potential fragrance-related utility. Real-world applications include: acting as an odorant or fragrance ingredient in perfumery; serving as a fragrance component in cosmetics and personal care formulations; may be evaluated for aroma or flavor applications in food and beverage formulations; used as a synthetic intermediate in the chemical and plastics industry; and considered for coatings and inks as a fragrance additive or precursor to specialty compounds. All applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 149.67
    methanol 77.71
    isopropanol 126.08
    water 0.02
    ethyl acetate 331.85
    n-propanol 157.39
    acetone 224.91
    n-butanol 213.31
    acetonitrile 127.78
    DMF 175.03
    toluene 547.82
    isobutanol 127.8
    1,4-dioxane 669.67
    methyl acetate 200.05
    THF 1301.15
    2-butanone 318.94
    n-pentanol 130.48
    sec-butanol 151.71
    n-hexane 345.32
    ethylene glycol 6.51
    NMP 267.77
    cyclohexane 520.37
    DMSO 116.14
    n-butyl acetate 738.23
    n-octanol 211.4
    chloroform 596.77
    n-propyl acetate 203.26
    acetic acid 54.42
    dichloromethane 523.19
    cyclohexanone 541.21
    propylene glycol 17.89
    isopropyl acetate 250.4
    DMAc 200.5
    2-ethoxyethanol 88.48
    isopentanol 199.29
    n-heptane 513.5
    ethyl formate 117.01
    1,2-dichloroethane 355.88
    n-hexanol 493.29
    2-methoxyethanol 126.68
    isobutyl acetate 192.26
    tetrachloromethane 166.42
    n-pentyl acetate 271.2
    transcutol 565.0
    n-heptanol 208.64
    ethylbenzene 247.96
    MIBK 254.45
    2-propoxyethanol 324.56
    tert-butanol 209.3
    MTBE 475.97
    2-butoxyethanol 172.19
    propionic acid 63.43
    o-xylene 271.03
    formic acid 7.25
    diethyl ether 647.21
    m-xylene 355.49
    p-xylene 291.16
    chlorobenzene 343.38
    dimethyl carbonate 66.63
    n-octane 125.95
    formamide 13.58
    cyclopentanone 519.37
    2-pentanone 345.8
    anisole 294.23
    cyclopentyl methyl ether 684.31
    gamma-butyrolactone 358.05
    1-methoxy-2-propanol 137.16
    pyridine 458.56
    3-pentanone 297.26
    furfural 217.23
    n-dodecane 71.28
    diethylene glycol 78.96
    diisopropyl ether 263.45
    tert-amyl alcohol 203.2
    acetylacetone 234.08
    n-hexadecane 84.27
    acetophenone 211.96
    methyl propionate 206.01
    isopentyl acetate 573.77
    trichloroethylene 510.36
    n-nonanol 208.22
    cyclohexanol 270.56
    benzyl alcohol 121.97
    2-ethylhexanol 453.44
    isooctanol 177.41
    dipropyl ether 850.68
    1,2-dichlorobenzene 271.81
    ethyl lactate 58.09
    propylene carbonate 229.0
    n-methylformamide 51.43
    2-pentanol 174.44
    n-pentane 266.23
    1-propoxy-2-propanol 322.26
    1-methoxy-2-propyl acetate 391.54
    2-(2-methoxypropoxy) propanol 224.5
    mesitylene 239.79
    ε-caprolactone 404.12
    p-cymene 279.05
    epichlorohydrin 425.88
    1,1,1-trichloroethane 421.34
    2-aminoethanol 23.28
    morpholine-4-carbaldehyde 266.66
    sulfolane 308.19
    2,2,4-trimethylpentane 97.3
    2-methyltetrahydrofuran 947.94
    n-hexyl acetate 410.94
    isooctane 91.07
    2-(2-butoxyethoxy)ethanol 268.7
    sec-butyl acetate 189.82
    tert-butyl acetate 304.79
    decalin 167.77
    glycerin 21.27
    diglyme 446.06
    acrylic acid 37.49
    isopropyl myristate 215.21
    n-butyric acid 174.19
    acetyl acetate 157.0
    di(2-ethylhexyl) phthalate 146.86
    ethyl propionate 201.62
    nitromethane 80.97
    1,2-diethoxyethane 546.01
    benzonitrile 201.06
    trioctyl phosphate 120.99
    1-bromopropane 533.51
    gamma-valerolactone 411.07
    n-decanol 164.61
    triethyl phosphate 154.1
    4-methyl-2-pentanol 130.46
    propionitrile 185.95
    vinylene carbonate 170.54
    1,1,2-trichlorotrifluoroethane 127.86
    DMS 185.84
    cumene 177.14
    2-octanol 151.69
    2-hexanone 263.86
    octyl acetate 245.49
    limonene 466.12
    1,2-dimethoxyethane 339.76
    ethyl orthosilicate 176.0
    tributyl phosphate 142.84
    diacetone alcohol 201.36
    N,N-dimethylaniline 218.38
    acrylonitrile 117.87
    aniline 220.0
    1,3-propanediol 52.64
    bromobenzene 450.78
    dibromomethane 477.47
    1,1,2,2-tetrachloroethane 401.57
    2-methyl-cyclohexyl acetate 344.42
    tetrabutyl urea 186.9
    diisobutyl methanol 230.52
    2-phenylethanol 256.81
    styrene 264.59
    dioctyl adipate 221.02
    dimethyl sulfate 73.11
    ethyl butyrate 442.15
    methyl lactate 47.36
    butyl lactate 126.02
    diethyl carbonate 224.66
    propanediol butyl ether 112.55
    triethyl orthoformate 294.52
    p-tert-butyltoluene 275.53
    methyl 4-tert-butylbenzoate 243.35
    morpholine 631.31
    tert-butylamine 217.77
    n-dodecanol 137.28
    dimethoxymethane 260.77
    ethylene carbonate 166.13
    cyrene 147.5
    2-ethoxyethyl acetate 276.51
    2-ethylhexyl acetate 570.31
    1,2,4-trichlorobenzene 286.1
    4-methylpyridine 479.19
    dibutyl ether 468.48
    2,6-dimethyl-4-heptanol 230.52
    DEF 296.82
    dimethyl isosorbide 437.13
    tetrachloroethylene 249.02
    eugenol 171.14
    triacetin 217.7
    span 80 228.28
    1,4-butanediol 19.46
    1,1-dichloroethane 360.24
    2-methyl-1-pentanol 156.53
    methyl formate 45.18
    2-methyl-1-butanol 187.23
    n-decane 127.62
    butyronitrile 287.29
    3,7-dimethyl-1-octanol 238.94
    1-chlorooctane 287.74
    1-chlorotetradecane 124.7
    n-nonane 143.87
    undecane 92.57
    tert-butylcyclohexane 153.37
    cyclooctane 244.39
    cyclopentanol 207.15
    tetrahydropyran 1126.89
    tert-amyl methyl ether 362.37
    2,5,8-trioxanonane 325.9
    1-hexene 552.62
    2-isopropoxyethanol 95.33
    2,2,2-trifluoroethanol 13.64
    methyl butyrate 237.53

    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