11-angeloylsenkyunolide F

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  • Identifiers

    CAS number
    112899-64-6

    Molecular formula
    C17H20O4

    SMILES
    CCC(/C=C\1/C2=C(C=CCC2)C(=O)O1)OC(=O)/C(=C\C)/C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 49.68%
    Sweet 40.25%
    Fruity 36.9%
    Mint 35.89%
    Green 34.03%
    Spicy 32.43%
    Celery 29.84%
    Woody 28.86%
    Caramellic 26.16%
    Floral 25.11%

     

    Flavor
    Bitter 42.28%
    Lovage 20.52%
    Basil 20.32%
    Leaves 19.66%
    Parsley 19.37%
    Extremely sweet 19.05%
    Seedy 19.0%
    Broom 18.97%
    Heather 18.96%
    Ripe apricot 18.96%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    6.34 (neutral)

    Molecular weight
    288.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    358°C

    Flash point

    • 185.41 ˚C est.

  • Synonyms

    • 11-angeloylsenkyunolide F
    • SCHEMBL11967654
    • DTXSID401116571
    • 112899-64-6
    • (+)-1-[(Z)-(6,7-Dihydro-3-oxo-1(3H)-isobenzofuranylidene)methyl]propyl (2Z)-2-methyl-2-butenoate
    • (1Z)-1-(3-Oxo-6,7-dihydro-2-benzofuran-1(3H)-ylidene)butan-2-yl (2Z)-2-methylbut-2-enoate
    • 112899-64-6

  • Applications

    11-angeloylsenkyunolide F (CAS 112899-64-6) is used in fragrance and cosmetic formulations as a fragrance ingredient or scaffold for aroma compound synthesis, and may be employed as an intermediate in the manufacture of sesquiterpene derivatives for fine chemicals. It can be evaluated as an odorant additive in coatings and printing inks, helping to impart subtle scent cues in consumer products. Additionally, researchers may explore its potential bioactivity and utility as a scaffold in chemical biology or agrochemical research, reflecting ongoing interest in this class of sesquiterpene lactone derivatives, and it remains subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 51.12
    methanol 61.96
    isopropanol 52.35
    water 0.04
    ethyl acetate 130.18
    n-propanol 64.4
    acetone 150.46
    n-butanol 81.95
    acetonitrile 87.16
    DMF 218.45
    toluene 188.51
    isobutanol 59.83
    1,4-dioxane 197.71
    methyl acetate 130.27
    THF 246.23
    2-butanone 174.73
    n-pentanol 83.56
    sec-butanol 89.11
    n-hexane 3.56
    ethylene glycol 7.57
    NMP 252.69
    cyclohexane 9.61
    DMSO 130.8
    n-butyl acetate 109.07
    n-octanol 34.0
    chloroform 561.22
    n-propyl acetate 110.4
    acetic acid 95.16
    dichloromethane 526.72
    cyclohexanone 266.77
    propylene glycol 17.09
    isopropyl acetate 106.24
    DMAc 284.11
    2-ethoxyethanol 114.98
    isopentanol 94.2
    n-heptane 1.98
    ethyl formate 70.51
    1,2-dichloroethane 290.23
    n-hexanol 72.43
    2-methoxyethanol 118.11
    isobutyl acetate 83.05
    tetrachloromethane 40.94
    n-pentyl acetate 96.54
    transcutol 336.05
    n-heptanol 42.44
    ethylbenzene 86.86
    MIBK 105.33
    2-propoxyethanol 139.24
    tert-butanol 75.59
    MTBE 70.66
    2-butoxyethanol 98.42
    propionic acid 72.65
    o-xylene 93.09
    formic acid 27.74
    diethyl ether 74.34
    m-xylene 99.09
    p-xylene 111.0
    chlorobenzene 208.08
    dimethyl carbonate 74.18
    n-octane 1.99
    formamide 51.58
    cyclopentanone 247.13
    2-pentanone 140.64
    anisole 141.97
    cyclopentyl methyl ether 116.9
    gamma-butyrolactone 240.53
    1-methoxy-2-propanol 120.0
    pyridine 314.43
    3-pentanone 119.46
    furfural 236.71
    n-dodecane 3.26
    diethylene glycol 94.07
    diisopropyl ether 26.59
    tert-amyl alcohol 92.97
    acetylacetone 169.29
    n-hexadecane 3.93
    acetophenone 161.75
    methyl propionate 114.4
    isopentyl acetate 111.7
    trichloroethylene 633.76
    n-nonanol 37.86
    cyclohexanol 111.35
    benzyl alcohol 149.29
    2-ethylhexanol 47.41
    isooctanol 40.13
    dipropyl ether 33.21
    1,2-dichlorobenzene 182.88
    ethyl lactate 65.34
    propylene carbonate 153.17
    n-methylformamide 76.78
    2-pentanol 67.26
    n-pentane 3.27
    1-propoxy-2-propanol 91.95
    1-methoxy-2-propyl acetate 120.8
    2-(2-methoxypropoxy) propanol 116.97
    mesitylene 49.3
    ε-caprolactone 221.64
    p-cymene 35.23
    epichlorohydrin 342.66
    1,1,1-trichloroethane 205.05
    2-aminoethanol 24.16
    morpholine-4-carbaldehyde 249.86
    sulfolane 234.46
    2,2,4-trimethylpentane 4.96
    2-methyltetrahydrofuran 181.84
    n-hexyl acetate 121.09
    isooctane 3.35
    2-(2-butoxyethoxy)ethanol 139.81
    sec-butyl acetate 94.21
    tert-butyl acetate 106.29
    decalin 9.84
    glycerin 32.21
    diglyme 232.52
    acrylic acid 73.17
    isopropyl myristate 50.3
    n-butyric acid 118.05
    acetyl acetate 103.33
    di(2-ethylhexyl) phthalate 68.74
    ethyl propionate 94.61
    nitromethane 154.23
    1,2-diethoxyethane 113.54
    benzonitrile 181.8
    trioctyl phosphate 43.31
    1-bromopropane 130.52
    gamma-valerolactone 291.21
    n-decanol 29.95
    triethyl phosphate 53.45
    4-methyl-2-pentanol 49.59
    propionitrile 98.28
    vinylene carbonate 156.34
    1,1,2-trichlorotrifluoroethane 188.76
    DMS 120.51
    cumene 50.02
    2-octanol 33.5
    2-hexanone 119.8
    octyl acetate 64.44
    limonene 40.66
    1,2-dimethoxyethane 179.42
    ethyl orthosilicate 49.79
    tributyl phosphate 53.08
    diacetone alcohol 119.13
    N,N-dimethylaniline 88.97
    acrylonitrile 126.62
    aniline 163.37
    1,3-propanediol 51.13
    bromobenzene 234.07
    dibromomethane 296.42
    1,1,2,2-tetrachloroethane 415.13
    2-methyl-cyclohexyl acetate 83.85
    tetrabutyl urea 69.47
    diisobutyl methanol 29.2
    2-phenylethanol 127.74
    styrene 116.01
    dioctyl adipate 75.56
    dimethyl sulfate 100.61
    ethyl butyrate 76.47
    methyl lactate 66.81
    butyl lactate 78.3
    diethyl carbonate 61.71
    propanediol butyl ether 81.13
    triethyl orthoformate 61.2
    p-tert-butyltoluene 31.08
    methyl 4-tert-butylbenzoate 114.65
    morpholine 207.23
    tert-butylamine 40.35
    n-dodecanol 24.16
    dimethoxymethane 146.84
    ethylene carbonate 126.45
    cyrene 134.64
    2-ethoxyethyl acetate 139.33
    2-ethylhexyl acetate 90.26
    1,2,4-trichlorobenzene 216.96
    4-methylpyridine 325.56
    dibutyl ether 44.18
    2,6-dimethyl-4-heptanol 29.2
    DEF 152.6
    dimethyl isosorbide 181.77
    tetrachloroethylene 239.19
    eugenol 126.52
    triacetin 126.76
    span 80 94.8
    1,4-butanediol 34.82
    1,1-dichloroethane 247.97
    2-methyl-1-pentanol 103.71
    methyl formate 65.74
    2-methyl-1-butanol 98.52
    n-decane 4.25
    butyronitrile 104.1
    3,7-dimethyl-1-octanol 45.17
    1-chlorooctane 26.7
    1-chlorotetradecane 14.8
    n-nonane 3.02
    undecane 3.65
    tert-butylcyclohexane 7.2
    cyclooctane 2.86
    cyclopentanol 87.98
    tetrahydropyran 165.35
    tert-amyl methyl ether 70.96
    2,5,8-trioxanonane 173.0
    1-hexene 27.62
    2-isopropoxyethanol 104.65
    2,2,2-trifluoroethanol 39.73
    methyl butyrate 120.53

    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