(S)-3-Phenyldihydrofuran-2,5-dione

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  • Identifiers

    CAS number
    116668-56-5

    Molecular formula
    C10H8O3

    SMILES
    C1[C@H](C(=O)OC1=O)C2=CC=CC=C2

  • Odor profile

    Fragrance
    Sweet 72.38%
    Coumarinic 58.77%
    Spicy 54.01%
    Nutty 48.45%
    Coconut 46.54%
    Balsamic 45.32%
    Cinnamon 42.48%
    Honey 39.08%
    Hay 35.43%
    Almond 34.7%

     

    Flavor
    Sweet 52.72%
    Bitter 39.86%
    Balsam 36.7%
    Tonka 33.63%
    Herbal 32.25%
    Coconut 27.35%
    Cinnamon 27.25%
    Honey 26.09%
    Almond 23.48%
    Coumarin 23.4%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.44 (neutral)

    Molecular weight
    176.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    350°C

    Flash point

    • 135.1 ˚C est.

  • Synonyms

    • (S)-3-PHENYLDIHYDROFURAN-2,5-DIONE
    • 116668-56-5
    • (3S)-3-phenyloxolane-2,5-dione
    • 2,5-Furandione, dihydro-3-phenyl-, (3S)-
    • MFCD27922572
    • 3-phenyltetrahydrofuran-2,5-dione
    • AKOS027333042
    • AS-42681

  • Applications

    For (S)-3-Phenyldihydrofuran-2,5-dione (CAS 116668-56-5), it is primarily regarded as a chiral building block and intermediate for potential pharmaceutical and agrochemical syntheses, used as an intermediate in enantioselective reactions to access chiral derivatives; it is also studied as a precursor to catalysts and ligands for asymmetric catalysis; it may serve as a starting point for functional polymers and specialty materials by converting to monomer derivatives or crosslinking agents; and it may be applied in coatings/inks as a functional component of polymer networks, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 40.16
    methanol 60.91
    isopropanol 18.36
    water 0.31
    ethyl acetate 115.14
    n-propanol 26.68
    acetone 259.86
    n-butanol 19.57
    acetonitrile 125.59
    DMF 532.0
    toluene 28.06
    isobutanol 16.36
    1,4-dioxane 197.63
    methyl acetate 180.31
    THF 340.62
    2-butanone 188.45
    n-pentanol 17.65
    sec-butanol 21.35
    n-hexane 0.47
    ethylene glycol 35.66
    NMP 769.57
    cyclohexane 0.42
    DMSO 803.21
    n-butyl acetate 59.36
    n-octanol 10.65
    chloroform 67.88
    n-propyl acetate 62.36
    acetic acid 75.41
    dichloromethane 135.24
    cyclohexanone 148.46
    propylene glycol 31.79
    isopropyl acetate 55.95
    DMAc 500.79
    2-ethoxyethanol 98.41
    isopentanol 20.89
    n-heptane 0.56
    ethyl formate 66.57
    1,2-dichloroethane 132.73
    n-hexanol 19.78
    2-methoxyethanol 179.83
    isobutyl acetate 27.76
    tetrachloromethane 7.29
    n-pentyl acetate 28.66
    transcutol 566.79
    n-heptanol 10.18
    ethylbenzene 22.02
    MIBK 51.83
    2-propoxyethanol 97.81
    tert-butanol 28.51
    MTBE 31.73
    2-butoxyethanol 48.96
    propionic acid 59.34
    o-xylene 23.09
    formic acid 67.88
    diethyl ether 36.6
    m-xylene 20.27
    p-xylene 22.13
    chlorobenzene 56.27
    dimethyl carbonate 115.8
    n-octane 0.21
    formamide 222.23
    cyclopentanone 369.36
    2-pentanone 101.1
    anisole 119.08
    cyclopentyl methyl ether 84.82
    gamma-butyrolactone 461.41
    1-methoxy-2-propanol 117.95
    pyridine 176.83
    3-pentanone 85.84
    furfural 390.63
    n-dodecane 0.28
    diethylene glycol 114.82
    diisopropyl ether 9.8
    tert-amyl alcohol 31.81
    acetylacetone 202.05
    n-hexadecane 0.35
    acetophenone 125.36
    methyl propionate 135.02
    isopentyl acetate 53.59
    trichloroethylene 295.28
    n-nonanol 9.71
    cyclohexanol 17.53
    benzyl alcohol 70.58
    2-ethylhexanol 14.55
    isooctanol 8.9
    dipropyl ether 19.0
    1,2-dichlorobenzene 66.8
    ethyl lactate 48.18
    propylene carbonate 179.12
    n-methylformamide 234.02
    2-pentanol 12.24
    n-pentane 0.3
    1-propoxy-2-propanol 60.17
    1-methoxy-2-propyl acetate 107.19
    2-(2-methoxypropoxy) propanol 102.17
    mesitylene 10.08
    ε-caprolactone 154.47
    p-cymene 12.63
    epichlorohydrin 548.87
    1,1,1-trichloroethane 65.39
    2-aminoethanol 42.92
    morpholine-4-carbaldehyde 424.4
    sulfolane 644.52
    2,2,4-trimethylpentane 0.65
    2-methyltetrahydrofuran 181.96
    n-hexyl acetate 51.17
    isooctane 0.41
    2-(2-butoxyethoxy)ethanol 125.16
    sec-butyl acetate 40.67
    tert-butyl acetate 69.18
    decalin 1.39
    glycerin 72.89
    diglyme 257.6
    acrylic acid 82.69
    isopropyl myristate 17.15
    n-butyric acid 48.14
    acetyl acetate 79.35
    di(2-ethylhexyl) phthalate 29.01
    ethyl propionate 67.64
    nitromethane 475.32
    1,2-diethoxyethane 70.39
    benzonitrile 81.35
    trioctyl phosphate 15.63
    1-bromopropane 23.93
    gamma-valerolactone 410.85
    n-decanol 7.0
    triethyl phosphate 34.81
    4-methyl-2-pentanol 9.66
    propionitrile 54.4
    vinylene carbonate 135.97
    1,1,2-trichlorotrifluoroethane 240.2
    DMS 109.72
    cumene 13.44
    2-octanol 6.15
    2-hexanone 65.62
    octyl acetate 24.53
    limonene 14.89
    1,2-dimethoxyethane 180.32
    ethyl orthosilicate 26.52
    tributyl phosphate 23.85
    diacetone alcohol 107.85
    N,N-dimethylaniline 62.99
    acrylonitrile 113.42
    aniline 57.78
    1,3-propanediol 53.36
    bromobenzene 50.48
    dibromomethane 52.26
    1,1,2,2-tetrachloroethane 175.16
    2-methyl-cyclohexyl acetate 43.48
    tetrabutyl urea 35.85
    diisobutyl methanol 8.65
    2-phenylethanol 56.6
    styrene 27.91
    dioctyl adipate 39.63
    dimethyl sulfate 263.64
    ethyl butyrate 45.93
    methyl lactate 97.62
    butyl lactate 37.84
    diethyl carbonate 41.66
    propanediol butyl ether 65.53
    triethyl orthoformate 31.41
    p-tert-butyltoluene 11.39
    methyl 4-tert-butylbenzoate 73.89
    morpholine 217.85
    tert-butylamine 10.12
    n-dodecanol 4.93
    dimethoxymethane 189.45
    ethylene carbonate 93.24
    cyrene 126.53
    2-ethoxyethyl acetate 81.18
    2-ethylhexyl acetate 40.34
    1,2,4-trichlorobenzene 100.92
    4-methylpyridine 161.37
    dibutyl ether 14.07
    2,6-dimethyl-4-heptanol 8.65
    DEF 145.66
    dimethyl isosorbide 197.27
    tetrachloroethylene 89.41
    eugenol 77.33
    triacetin 92.87
    span 80 55.57
    1,4-butanediol 23.19
    1,1-dichloroethane 63.98
    2-methyl-1-pentanol 20.92
    methyl formate 195.63
    2-methyl-1-butanol 21.1
    n-decane 0.46
    butyronitrile 37.44
    3,7-dimethyl-1-octanol 14.12
    1-chlorooctane 5.28
    1-chlorotetradecane 1.99
    n-nonane 0.38
    undecane 0.36
    tert-butylcyclohexane 1.23
    cyclooctane 0.25
    cyclopentanol 35.75
    tetrahydropyran 73.11
    tert-amyl methyl ether 33.32
    2,5,8-trioxanonane 169.77
    1-hexene 4.12
    2-isopropoxyethanol 63.15
    2,2,2-trifluoroethanol 58.41
    methyl butyrate 83.76

    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