Methyl 11,14,17-eicosatrienoate

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  • Identifiers

    CAS number
    55682-88-7

    Molecular formula
    C21H36O2

    SMILES
    CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fatty 80.81%
    Oily 64.51%
    Fruity 44.8%
    Waxy 43.95%
    Fishy 25.38%
    Green 24.57%
    Sweet 24.4%
    Citrus 23.85%
    Herbal 22.7%
    Dairy 21.14%

     

    Flavor
    Faint 21.47%
    Delicate 18.6%
    Oriental 18.56%
    Low 18.52%
    Diterpene 18.46%
    Slightly waxy 18.07%
    Honeydew 17.77%
    Pumpkin 17.72%
    Terpentine 17.34%
    Skunky 17.32%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.3

    pKa est.
    7.72 (neutral)

    Molecular weight
    320.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    364°C

    Flash point

    • 189.01 ˚C est.

  • Synonyms

    • 55682-88-7
    • Methyl 11,14,17-eicosatrienoate
    • RefChem:812782
    • 680-550-1
    • methyl icosa-11,14,17-trienoate
    • cis-11,14,17-Eicosatrienoic acid methyl ester
    • methyl (11E,14E,17E)-icosa-11,14,17-trienoate
    • 11,14,17-EICOSATRIENOIC ACID, METHYL ESTER
    • 207615-39-2
    • Methyl (11E,14E,17E)-eicosatrienoate
    • Methyl eicosatrienoate, (11E,14E,17E)-
    • 64353K1U22
    • 11,14,17-Eicosatrienoic acid, methyl ester, (11E,14E,17E)-
    • SCHEMBL15477939
    • MSK1862
    • CHEBI:143584
    • XQAVRBUXEPJVRC-JSIPCRQOSA-N
    • DTXSID901358324
    • Methyl 11,14,17-icosatrienoate
    • methylicosa-11,14,17-trienoate
    • UNII-64353K1U22
    • MFCD00056291
    • AKOS015903263
    • AKOS040763773
    • methyl (11Z)-icosa-11,14,17-trienoate
    • 11,14,17-Eicosatrienoic acid-methyl ester
    • CS-0227213
    • Methyl (11E,14E,17E)-11,14,17-icosatrienoate
    • Methyl (11E,14E,17E)-11,14,17-eicosatrienoate
    • methyl (11Z,14E,17E)-icosa-11,14,17-trienoate
    • cis-11,14,17-Eicosatrienoic acid methyl ester, >=98%, liquid
    • 55682-88-7

  • Applications

    Methyl 11,14,17-eicosatrienoate (CAS number: 55682-88-7) is a long-chain polyunsaturated fatty acid methyl ester that may be used in several industrial and consumer formulations. It may serve as a component in cosmetic and personal-care products as an emollient and solvent; as a processing aid or potential plasticizer for polymers and coatings; as a renewable feedstock or intermediate in industrial manufacturing (for example in the synthesis of surfactants or other ester derivatives); as a biodiesel feedstock or blending component; and in perfumery as a fragrance ingredient or fixative. Its use will be subject to applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 75.06
    methanol 71.46
    isopropanol 72.92
    water 0.01
    ethyl acetate 341.09
    n-propanol 86.78
    acetone 223.03
    n-butanol 113.92
    acetonitrile 67.6
    DMF 219.93
    toluene 136.51
    isobutanol 77.0
    1,4-dioxane 394.03
    methyl acetate 164.26
    THF 859.96
    2-butanone 287.94
    n-pentanol 100.89
    sec-butanol 107.69
    n-hexane 32.1
    ethylene glycol 3.0
    NMP 405.78
    cyclohexane 151.62
    DMSO 397.73
    n-butyl acetate 295.18
    n-octanol 60.0
    chloroform 792.79
    n-propyl acetate 364.82
    acetic acid 72.48
    dichloromethane 962.94
    cyclohexanone 730.48
    propylene glycol 12.7
    isopropyl acetate 286.98
    DMAc 487.57
    2-ethoxyethanol 193.87
    isopentanol 140.52
    n-heptane 26.66
    ethyl formate 105.93
    1,2-dichloroethane 674.05
    n-hexanol 84.6
    2-methoxyethanol 170.47
    isobutyl acetate 214.48
    tetrachloromethane 145.9
    n-pentyl acetate 313.22
    transcutol 1199.77
    n-heptanol 62.87
    ethylbenzene 104.68
    MIBK 276.13
    2-propoxyethanol 187.39
    tert-butanol 146.76
    MTBE 293.33
    2-butoxyethanol 170.66
    propionic acid 67.71
    o-xylene 110.26
    formic acid 12.28
    diethyl ether 307.02
    m-xylene 101.03
    p-xylene 134.75
    chlorobenzene 204.36
    dimethyl carbonate 51.44
    n-octane 11.79
    formamide 28.06
    cyclopentanone 584.51
    2-pentanone 347.39
    anisole 235.61
    cyclopentyl methyl ether 445.15
    gamma-butyrolactone 447.42
    1-methoxy-2-propanol 181.51
    pyridine 348.34
    3-pentanone 253.44
    furfural 338.42
    n-dodecane 7.2
    diethylene glycol 58.97
    diisopropyl ether 101.19
    tert-amyl alcohol 169.6
    acetylacetone 376.06
    n-hexadecane 8.83
    acetophenone 251.67
    methyl propionate 190.1
    isopentyl acetate 291.13
    trichloroethylene 963.3
    n-nonanol 63.93
    cyclohexanol 193.32
    benzyl alcohol 118.12
    2-ethylhexanol 89.57
    isooctanol 71.34
    dipropyl ether 219.83
    1,2-dichlorobenzene 243.21
    ethyl lactate 91.73
    propylene carbonate 245.27
    n-methylformamide 62.57
    2-pentanol 99.28
    n-pentane 21.71
    1-propoxy-2-propanol 193.48
    1-methoxy-2-propyl acetate 295.69
    2-(2-methoxypropoxy) propanol 188.47
    mesitylene 78.86
    ε-caprolactone 543.38
    p-cymene 66.56
    epichlorohydrin 738.42
    1,1,1-trichloroethane 554.17
    2-aminoethanol 17.1
    morpholine-4-carbaldehyde 367.34
    sulfolane 660.94
    2,2,4-trimethylpentane 22.79
    2-methyltetrahydrofuran 645.92
    n-hexyl acetate 290.45
    isooctane 13.95
    2-(2-butoxyethoxy)ethanol 276.33
    sec-butyl acetate 268.46
    tert-butyl acetate 378.98
    decalin 50.63
    glycerin 21.19
    diglyme 674.29
    acrylic acid 41.61
    isopropyl myristate 96.65
    n-butyric acid 208.55
    acetyl acetate 173.17
    di(2-ethylhexyl) phthalate 78.91
    ethyl propionate 280.66
    nitromethane 189.99
    1,2-diethoxyethane 495.69
    benzonitrile 152.65
    trioctyl phosphate 52.86
    1-bromopropane 393.3
    gamma-valerolactone 706.64
    n-decanol 42.43
    triethyl phosphate 133.02
    4-methyl-2-pentanol 72.17
    propionitrile 96.0
    vinylene carbonate 176.61
    1,1,2-trichlorotrifluoroethane 339.4
    DMS 147.35
    cumene 72.65
    2-octanol 52.98
    2-hexanone 335.91
    octyl acetate 112.79
    limonene 132.15
    1,2-dimethoxyethane 524.1
    ethyl orthosilicate 143.92
    tributyl phosphate 75.94
    diacetone alcohol 281.64
    N,N-dimethylaniline 160.37
    acrylonitrile 81.97
    aniline 118.82
    1,3-propanediol 45.63
    bromobenzene 264.54
    dibromomethane 601.46
    1,1,2,2-tetrachloroethane 943.27
    2-methyl-cyclohexyl acetate 243.88
    tetrabutyl urea 123.95
    diisobutyl methanol 71.74
    2-phenylethanol 108.56
    styrene 127.59
    dioctyl adipate 172.47
    dimethyl sulfate 116.34
    ethyl butyrate 295.58
    methyl lactate 59.93
    butyl lactate 160.91
    diethyl carbonate 149.3
    propanediol butyl ether 122.94
    triethyl orthoformate 223.49
    p-tert-butyltoluene 63.24
    methyl 4-tert-butylbenzoate 223.72
    morpholine 541.49
    tert-butylamine 100.54
    n-dodecanol 30.74
    dimethoxymethane 241.55
    ethylene carbonate 168.06
    cyrene 186.67
    2-ethoxyethyl acetate 373.06
    2-ethylhexyl acetate 242.79
    1,2,4-trichlorobenzene 283.22
    4-methylpyridine 339.37
    dibutyl ether 228.04
    2,6-dimethyl-4-heptanol 71.74
    DEF 402.17
    dimethyl isosorbide 439.87
    tetrachloroethylene 534.54
    eugenol 173.29
    triacetin 301.31
    span 80 175.18
    1,4-butanediol 19.98
    1,1-dichloroethane 495.79
    2-methyl-1-pentanol 128.75
    methyl formate 41.81
    2-methyl-1-butanol 125.69
    n-decane 16.12
    butyronitrile 151.73
    3,7-dimethyl-1-octanol 82.91
    1-chlorooctane 81.58
    1-chlorotetradecane 25.35
    n-nonane 15.63
    undecane 9.89
    tert-butylcyclohexane 34.24
    cyclooctane 30.9
    cyclopentanol 146.45
    tetrahydropyran 682.42
    tert-amyl methyl ether 267.66
    2,5,8-trioxanonane 386.24
    1-hexene 104.1
    2-isopropoxyethanol 171.67
    2,2,2-trifluoroethanol 24.66
    methyl butyrate 400.7

    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