(5S)-3-(13Z,17Z,21Z)-13,17,21-Dotriacontatrien-1-yl-5-methyl-2(5H)-furanone

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  • Identifiers

    CAS number
    206131-76-2

    Molecular formula
    C37H64O2

    SMILES
    CCCCCCCCCC/C=C\CC/C=C\CC/C=C\CCCCCCCCCCCCC1=C[C@@H](OC1=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fatty 69.29%
    Waxy 54.3%
    Oily 53.41%
    Sweet 24.33%
    Odorless 20.83%
    Fishy 19.54%
    Fruity 19.48%
    Creamy 18.94%
    Woody 18.32%
    Savory 18.3%

     

    Flavor
    Faint 24.89%
    Waxy 20.38%
    Slightly waxy 19.48%
    Diterpene 19.28%
    Delicate 19.26%
    Low 19.02%
    Oriental 18.85%
    Bland 18.82%
    Terpentine 17.9%
    Bay oil 17.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    14.9

    pKa est.
    -892.79 (strong acid)

    Molecular weight
    540.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    644°C

    Flash point

    • -4079.23 ˚C est.

  • Synonyms

    • (5S)-3-(13Z,17Z,21Z)-13,17,21-Dotriacontatrien-1-yl-5-methyl-2(5H)-furanone
    • 206131-76-2
    • RefChem:209627
    • DTXSID901143901
    • (5S)-3-[(13Z,17Z,21Z)-Dotriaconta-13,17,21-trien-1-yl]-5-methylfuran-2(5H)-one
    • 206131-76-2

  • Applications

    Chemical name: (5S)-3-(13Z,17Z,21Z)-13,17,21-Dotriacontatrien-1-yl-5-methyl-2(5H)-furanone; CAS number: 206131-76-2 is typically considered for real-world uses in fragrance, cosmetics, and household product applications due to its long aliphatic tail and lactone functionality; it may be used as a fragrance ingredient and/or fixative in perfumery; in cosmetics/personal care formulations it can serve as a scent component; in household products such as air fresheners and cleaners it can act as an odorant additive; it may also be evaluated as a pheromone or attractant in pest-management research; and it can function as an intermediate in fragrance synthesis for industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.26
    methanol 9.14
    isopropanol 10.25
    water 0.05
    ethyl acetate 136.52
    n-propanol 16.6
    acetone 59.78
    n-butanol 22.41
    acetonitrile 17.84
    DMF 72.32
    toluene 74.16
    isobutanol 17.32
    1,4-dioxane 115.45
    methyl acetate 65.63
    THF 319.12
    2-butanone 109.97
    n-pentanol 22.73
    sec-butanol 23.32
    n-hexane 19.24
    ethylene glycol 0.7
    NMP 325.3
    cyclohexane 72.57
    DMSO 77.38
    n-butyl acetate 137.25
    n-octanol 34.76
    chloroform 516.52
    n-propyl acetate 142.32
    acetic acid 27.4
    dichloromethane 569.61
    cyclohexanone 375.76
    propylene glycol 2.31
    isopropyl acetate 129.13
    DMAc 249.8
    2-ethoxyethanol 42.51
    isopentanol 31.11
    n-heptane 17.67
    ethyl formate 44.37
    1,2-dichloroethane 299.6
    n-hexanol 20.56
    2-methoxyethanol 31.87
    isobutyl acetate 100.75
    tetrachloromethane 122.33
    n-pentyl acetate 231.06
    transcutol 245.6
    n-heptanol 32.73
    ethylbenzene 59.07
    MIBK 115.02
    2-propoxyethanol 49.02
    tert-butanol 20.48
    MTBE 77.58
    2-butoxyethanol 82.64
    propionic acid 31.38
    o-xylene 66.16
    formic acid 5.82
    diethyl ether 70.45
    m-xylene 56.85
    p-xylene 80.56
    chlorobenzene 140.57
    dimethyl carbonate 37.54
    n-octane 10.73
    formamide 12.21
    cyclopentanone 321.07
    2-pentanone 130.36
    anisole 106.98
    cyclopentyl methyl ether 204.27
    gamma-butyrolactone 289.66
    1-methoxy-2-propanol 40.35
    pyridine 168.99
    3-pentanone 126.59
    furfural 173.53
    n-dodecane 5.73
    diethylene glycol 12.31
    diisopropyl ether 43.36
    tert-amyl alcohol 39.11
    acetylacetone 167.43
    n-hexadecane 7.14
    acetophenone 143.16
    methyl propionate 93.5
    isopentyl acetate 148.97
    trichloroethylene 521.05
    n-nonanol 40.86
    cyclohexanol 66.7
    benzyl alcohol 42.81
    2-ethylhexanol 34.71
    isooctanol 40.22
    dipropyl ether 95.48
    1,2-dichlorobenzene 190.24
    ethyl lactate 44.71
    propylene carbonate 175.74
    n-methylformamide 26.36
    2-pentanol 23.86
    n-pentane 12.15
    1-propoxy-2-propanol 62.22
    1-methoxy-2-propyl acetate 136.91
    2-(2-methoxypropoxy) propanol 89.24
    mesitylene 43.98
    ε-caprolactone 366.97
    p-cymene 45.75
    epichlorohydrin 340.92
    1,1,1-trichloroethane 375.57
    2-aminoethanol 3.67
    morpholine-4-carbaldehyde 166.39
    sulfolane 427.94
    2,2,4-trimethylpentane 16.11
    2-methyltetrahydrofuran 286.31
    n-hexyl acetate 201.8
    isooctane 7.46
    2-(2-butoxyethoxy)ethanol 103.73
    sec-butyl acetate 136.99
    tert-butyl acetate 173.63
    decalin 30.65
    glycerin 4.71
    diglyme 271.81
    acrylic acid 21.06
    isopropyl myristate 69.94
    n-butyric acid 87.54
    acetyl acetate 93.21
    di(2-ethylhexyl) phthalate 54.71
    ethyl propionate 140.55
    nitromethane 70.33
    1,2-diethoxyethane 164.31
    benzonitrile 64.95
    trioctyl phosphate 38.42
    1-bromopropane 181.17
    gamma-valerolactone 382.93
    n-decanol 24.91
    triethyl phosphate 96.34
    4-methyl-2-pentanol 22.24
    propionitrile 29.59
    vinylene carbonate 129.62
    1,1,2-trichlorotrifluoroethane 181.24
    DMS 94.55
    cumene 44.32
    2-octanol 32.86
    2-hexanone 131.39
    octyl acetate 79.43
    limonene 80.16
    1,2-dimethoxyethane 128.06
    ethyl orthosilicate 102.25
    tributyl phosphate 53.19
    diacetone alcohol 100.41
    N,N-dimethylaniline 84.53
    acrylonitrile 27.56
    aniline 50.62
    1,3-propanediol 9.49
    bromobenzene 188.66
    dibromomethane 323.29
    1,1,2,2-tetrachloroethane 513.01
    2-methyl-cyclohexyl acetate 155.01
    tetrabutyl urea 89.13
    diisobutyl methanol 32.77
    2-phenylethanol 42.91
    styrene 65.09
    dioctyl adipate 115.71
    dimethyl sulfate 95.67
    ethyl butyrate 168.62
    methyl lactate 30.31
    butyl lactate 105.25
    diethyl carbonate 95.45
    propanediol butyl ether 44.76
    triethyl orthoformate 142.97
    p-tert-butyltoluene 41.39
    methyl 4-tert-butylbenzoate 172.84
    morpholine 132.79
    tert-butylamine 18.01
    n-dodecanol 17.02
    dimethoxymethane 65.46
    ethylene carbonate 122.02
    cyrene 101.5
    2-ethoxyethyl acetate 233.43
    2-ethylhexyl acetate 142.41
    1,2,4-trichlorobenzene 230.53
    4-methylpyridine 156.47
    dibutyl ether 118.83
    2,6-dimethyl-4-heptanol 32.77
    DEF 158.92
    dimethyl isosorbide 243.96
    tetrachloroethylene 294.84
    eugenol 106.65
    triacetin 209.6
    span 80 84.75
    1,4-butanediol 4.91
    1,1-dichloroethane 235.66
    2-methyl-1-pentanol 36.63
    methyl formate 22.07
    2-methyl-1-butanol 32.0
    n-decane 14.31
    butyronitrile 42.05
    3,7-dimethyl-1-octanol 41.88
    1-chlorooctane 62.03
    1-chlorotetradecane 18.75
    n-nonane 13.37
    undecane 8.47
    tert-butylcyclohexane 20.44
    cyclooctane 23.47
    cyclopentanol 55.39
    tetrahydropyran 215.49
    tert-amyl methyl ether 99.92
    2,5,8-trioxanonane 154.44
    1-hexene 41.37
    2-isopropoxyethanol 43.55
    2,2,2-trifluoroethanol 19.07
    methyl butyrate 182.78

    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