(3Z)-3-[1-(2,5-dimethylfuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione

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  • Identifiers

    CAS number
    59000-87-2

    Molecular formula
    C15H16O4

    SMILES
    CC1=CC(=C(O1)C)/C(=C\2/C(=C(C)C)C(=O)OC2=O)/C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 50.5%
    Mint 47.42%
    Sweet 41.09%
    Spicy 35.97%
    Tobacco 35.31%
    Caramellic 33.05%
    Celery 30.06%
    Phenolic 29.69%
    Woody 29.38%
    Burnt 28.51%

     

    Flavor
    Bitter 35.8%
    Minty 22.02%
    Basil 21.67%
    Lovage 21.24%
    Ripe apricot 20.64%
    Red fruit 20.43%
    Leaves 20.4%
    Parsley 20.3%
    Heather 20.24%
    Cedarleaf 20.09%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    6.03 (neutral)

    Molecular weight
    260.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    468°C

    Flash point

    • 161.35 ˚C est.

  • Synonyms

    • 59000-87-2
    • (Z)-3-(1-(2,5-Dimethylfuran-3-yl)ethylidene)-4-(propan-2-ylidene)dihydrofuran-2,5-dione
    • 59000-87-2

  • Applications

    For the compound (3Z)-3-[1-(2,5-dimethylfuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione (CAS 59000-87-2), applications are primarily as an organic synthesis intermediate to enable the assembly of more complex fine chemicals and pharmaceutical targets; it can function as a monomer or crosslinking component in specialty polymers and coatings, including UV-curable systems, to improve network formation and material properties; the furan-containing moiety also offers potential as a fragrance chemistry intermediate or odor-active building block in perfumery research; in formulations for coatings and inks it may act as a reactive additive or curing aid under suitable processing conditions; utilization is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.7
    methanol 16.06
    isopropanol 17.61
    water 0.02
    ethyl acetate 116.31
    n-propanol 22.59
    acetone 127.0
    n-butanol 25.58
    acetonitrile 56.23
    DMF 344.42
    toluene 97.71
    isobutanol 21.47
    1,4-dioxane 166.7
    methyl acetate 112.57
    THF 461.68
    2-butanone 134.7
    n-pentanol 19.81
    sec-butanol 26.41
    n-hexane 5.48
    ethylene glycol 5.89
    NMP 541.21
    cyclohexane 6.27
    DMSO 187.2
    n-butyl acetate 74.86
    n-octanol 13.87
    chloroform 371.71
    n-propyl acetate 64.98
    acetic acid 54.9
    dichloromethane 345.99
    cyclohexanone 220.94
    propylene glycol 10.49
    isopropyl acetate 79.5
    DMAc 336.9
    2-ethoxyethanol 48.33
    isopentanol 30.66
    n-heptane 2.69
    ethyl formate 52.99
    1,2-dichloroethane 221.45
    n-hexanol 28.84
    2-methoxyethanol 89.3
    isobutyl acetate 46.31
    tetrachloromethane 28.02
    n-pentyl acetate 52.93
    transcutol 95.25
    n-heptanol 16.51
    ethylbenzene 48.21
    MIBK 81.3
    2-propoxyethanol 92.22
    tert-butanol 31.46
    MTBE 59.11
    2-butoxyethanol 43.66
    propionic acid 45.14
    o-xylene 50.27
    formic acid 17.7
    diethyl ether 61.99
    m-xylene 63.08
    p-xylene 56.63
    chlorobenzene 150.3
    dimethyl carbonate 106.7
    n-octane 1.32
    formamide 41.01
    cyclopentanone 370.87
    2-pentanone 119.35
    anisole 119.16
    cyclopentyl methyl ether 188.88
    gamma-butyrolactone 405.56
    1-methoxy-2-propanol 84.96
    pyridine 213.77
    3-pentanone 114.1
    furfural 286.58
    n-dodecane 1.32
    diethylene glycol 57.58
    diisopropyl ether 22.71
    tert-amyl alcohol 40.6
    acetylacetone 184.19
    n-hexadecane 1.68
    acetophenone 116.61
    methyl propionate 140.3
    isopentyl acetate 74.92
    trichloroethylene 591.69
    n-nonanol 14.48
    cyclohexanol 44.58
    benzyl alcohol 66.73
    2-ethylhexanol 25.34
    isooctanol 15.4
    dipropyl ether 36.02
    1,2-dichlorobenzene 151.39
    ethyl lactate 38.92
    propylene carbonate 182.64
    n-methylformamide 92.38
    2-pentanol 23.15
    n-pentane 3.37
    1-propoxy-2-propanol 61.9
    1-methoxy-2-propyl acetate 114.4
    2-(2-methoxypropoxy) propanol 67.02
    mesitylene 32.35
    ε-caprolactone 193.09
    p-cymene 23.69
    epichlorohydrin 490.44
    1,1,1-trichloroethane 198.45
    2-aminoethanol 13.59
    morpholine-4-carbaldehyde 314.5
    sulfolane 494.68
    2,2,4-trimethylpentane 3.52
    2-methyltetrahydrofuran 253.55
    n-hexyl acetate 71.51
    isooctane 2.55
    2-(2-butoxyethoxy)ethanol 59.34
    sec-butyl acetate 53.86
    tert-butyl acetate 102.87
    decalin 7.64
    glycerin 25.91
    diglyme 126.28
    acrylic acid 52.89
    isopropyl myristate 29.23
    n-butyric acid 65.17
    acetyl acetate 86.96
    di(2-ethylhexyl) phthalate 41.87
    ethyl propionate 84.23
    nitromethane 192.4
    1,2-diethoxyethane 46.19
    benzonitrile 89.43
    trioctyl phosphate 23.67
    1-bromopropane 90.14
    gamma-valerolactone 396.97
    n-decanol 10.71
    triethyl phosphate 43.11
    4-methyl-2-pentanol 19.12
    propionitrile 52.16
    vinylene carbonate 156.18
    1,1,2-trichlorotrifluoroethane 220.5
    DMS 115.36
    cumene 28.3
    2-octanol 13.19
    2-hexanone 74.69
    octyl acetate 36.96
    limonene 32.8
    1,2-dimethoxyethane 124.05
    ethyl orthosilicate 37.72
    tributyl phosphate 31.93
    diacetone alcohol 103.38
    N,N-dimethylaniline 81.13
    acrylonitrile 86.49
    aniline 96.66
    1,3-propanediol 25.85
    bromobenzene 179.12
    dibromomethane 186.54
    1,1,2,2-tetrachloroethane 381.2
    2-methyl-cyclohexyl acetate 69.49
    tetrabutyl urea 49.4
    diisobutyl methanol 15.82
    2-phenylethanol 76.35
    styrene 59.95
    dioctyl adipate 49.77
    dimethyl sulfate 220.14
    ethyl butyrate 58.79
    methyl lactate 66.15
    butyl lactate 39.5
    diethyl carbonate 45.87
    propanediol butyl ether 31.97
    triethyl orthoformate 45.01
    p-tert-butyltoluene 24.07
    methyl 4-tert-butylbenzoate 94.76
    morpholine 193.26
    tert-butylamine 18.04
    n-dodecanol 8.18
    dimethoxymethane 177.02
    ethylene carbonate 115.53
    cyrene 113.57
    2-ethoxyethyl acetate 80.44
    2-ethylhexyl acetate 65.69
    1,2,4-trichlorobenzene 192.59
    4-methylpyridine 237.05
    dibutyl ether 22.61
    2,6-dimethyl-4-heptanol 15.82
    DEF 157.45
    dimethyl isosorbide 175.06
    tetrachloroethylene 177.92
    eugenol 84.61
    triacetin 78.1
    span 80 51.4
    1,4-butanediol 10.33
    1,1-dichloroethane 176.59
    2-methyl-1-pentanol 28.75
    methyl formate 83.76
    2-methyl-1-butanol 31.83
    n-decane 2.21
    butyronitrile 52.69
    3,7-dimethyl-1-octanol 18.09
    1-chlorooctane 15.97
    1-chlorotetradecane 6.99
    n-nonane 1.89
    undecane 1.66
    tert-butylcyclohexane 6.65
    cyclooctane 2.55
    cyclopentanol 66.21
    tetrahydropyran 144.99
    tert-amyl methyl ether 66.11
    2,5,8-trioxanonane 94.32
    1-hexene 23.1
    2-isopropoxyethanol 41.35
    2,2,2-trifluoroethanol 40.02
    methyl butyrate 94.26

    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