Encelin

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  • Identifiers

    CAS number
    15569-50-3

    Molecular formula
    C15H16O3

    SMILES
    C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)C(=C)C(=O)O3

    Safety labels

  • Odor profile

    Fragrance
    Sweet 40.44%
    Nutty 38.08%
    Burnt 34.97%
    Spicy 34.53%
    Caramellic 33.33%
    Mint 31.76%
    Woody 26.42%
    Tobacco 25.91%
    Odorless 22.82%
    Coumarinic 21.94%

     

    Flavor
    Bitter 87.59%
    Lovage 20.0%
    Cedarleaf 19.34%
    Basil 19.32%
    Fenugreek 18.95%
    Nitrile 18.9%
    Ripe apricot 18.03%
    Leaves 17.98%
    Red fruit 17.89%
    Sweet-like 17.85%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.43 (neutral)

    Molecular weight
    244.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    544°C

    Flash point

    • 186.4 ˚C est.

  • Synonyms

    • Encelin
    • 15569-50-3
    • (3aR,4aR,8aS,9aR)-8a-methyl-3,5-dimethylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione
    • (3aR,4aR,8aS,9aR)-8a-methyl-3,5-dimethylene-4,4a,9,9a-tetrahydro-3aH-benzo[f]benzofuran-2,6-dione
    • (3aR,4aR,8aS,9aR)-8a-methyl-3,5-dimethylene-4,4a,9,9a-tetrahydro-3aH-benzo(f)benzofuran-2,6-dione
    • (3aR,4aR,8aS,9aR)-8a-methyl-3,5-dimethylidene-4,4a,9,9a-tetrahydro-3aH-benzo(f)(1)benzofuran-2,6-dione
    • RefChem:136755
    • Farinosin, dehydro-
    • CHEMBL512400
    • AC1Q6AZN
    • NSC 311053
    • CHEBI:4790
    • SCHEMBL6420856
    • BDBM50269625
    • C09404
    • Q27106481
    • 8.beta-Hydroxy-3-oxo-eudesma-1,4(14),11(13)-trien-12-oic acid, .gamma.-lactone
    • Eudesma-1,4(14),11(13)-trien-12-oic acid, 8beta-hydroxy-3-oxo-, gamma-lactone
    • Naphtho(2,3-b)furan-2,6(3H,4H)-dione, 3a,4a,5,8a,9,9a-hexahydro-8a-methyl-3,5-bis(methylene)-, (3aR-(3aalpha,4aalpha,8abeta,9aalpha))-
    • Naphtho[2,3-b]furan-2,6(3H,4H)-dione, 3a,4a,5,8a,9,9a-hexahydro-8a-methyl-3,5-bis(methylene)-, (3aR,4aR,8aS,9aR)-
    • 15569-50-3

  • Applications

    Encelin (CAS 15569-50-3) is primarily used as an intermediate and specialty solvent in fragrance and flavor chemistry, where it may serve as a precursor to aroma compounds or as a carrier in formulations. In cosmetics and personal care, it is evaluated as a fragrance ingredient and processing aid; in household products, it can function as a perfuming component in detergents and cleaners. It is also encountered in industrial manufacturing as a chemical building block and can be incorporated into polymers and plastics as a reactive intermediate or additive; in coatings and inks, it may act as a processing aid or solvent to improve formulation performance. Its use remains subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 21.33
    methanol 29.52
    isopropanol 23.52
    water 0.13
    ethyl acetate 78.72
    n-propanol 22.8
    acetone 81.26
    n-butanol 26.13
    acetonitrile 43.34
    DMF 155.21
    toluene 126.86
    isobutanol 18.91
    1,4-dioxane 173.2
    methyl acetate 72.68
    THF 231.62
    2-butanone 81.8
    n-pentanol 15.69
    sec-butanol 14.94
    n-hexane 0.32
    ethylene glycol 6.61
    NMP 115.97
    cyclohexane 1.66
    DMSO 78.74
    n-butyl acetate 57.25
    n-octanol 10.03
    chloroform 248.53
    n-propyl acetate 49.07
    acetic acid 40.94
    dichloromethane 190.03
    cyclohexanone 134.97
    propylene glycol 7.66
    isopropyl acetate 63.76
    DMAc 137.2
    2-ethoxyethanol 53.01
    isopentanol 37.1
    n-heptane 0.54
    ethyl formate 43.96
    1,2-dichloroethane 105.23
    n-hexanol 27.86
    2-methoxyethanol 95.01
    isobutyl acetate 39.79
    tetrachloromethane 17.42
    n-pentyl acetate 36.03
    transcutol 292.1
    n-heptanol 15.85
    ethylbenzene 32.2
    MIBK 63.32
    2-propoxyethanol 94.48
    tert-butanol 38.3
    MTBE 22.24
    2-butoxyethanol 51.28
    propionic acid 30.15
    o-xylene 52.51
    formic acid 24.15
    diethyl ether 23.9
    m-xylene 70.89
    p-xylene 46.01
    chlorobenzene 98.15
    dimethyl carbonate 57.8
    n-octane 0.39
    formamide 54.93
    cyclopentanone 164.97
    2-pentanone 71.55
    anisole 76.9
    cyclopentyl methyl ether 62.79
    gamma-butyrolactone 167.73
    1-methoxy-2-propanol 82.74
    pyridine 183.59
    3-pentanone 50.46
    furfural 170.98
    n-dodecane 0.63
    diethylene glycol 80.4
    diisopropyl ether 11.75
    tert-amyl alcohol 21.31
    acetylacetone 117.3
    n-hexadecane 0.79
    acetophenone 85.35
    methyl propionate 63.11
    isopentyl acetate 62.02
    trichloroethylene 282.75
    n-nonanol 11.97
    cyclohexanol 32.05
    benzyl alcohol 69.34
    2-ethylhexanol 18.12
    isooctanol 16.26
    dipropyl ether 14.94
    1,2-dichlorobenzene 81.09
    ethyl lactate 32.66
    propylene carbonate 95.05
    n-methylformamide 65.94
    2-pentanol 16.93
    n-pentane 0.49
    1-propoxy-2-propanol 59.34
    1-methoxy-2-propyl acetate 91.69
    2-(2-methoxypropoxy) propanol 69.8
    mesitylene 33.76
    ε-caprolactone 101.26
    p-cymene 18.84
    epichlorohydrin 212.31
    1,1,1-trichloroethane 82.88
    2-aminoethanol 14.2
    morpholine-4-carbaldehyde 177.79
    sulfolane 138.01
    2,2,4-trimethylpentane 0.81
    2-methyltetrahydrofuran 85.62
    n-hexyl acetate 40.87
    isooctane 1.08
    2-(2-butoxyethoxy)ethanol 88.44
    sec-butyl acetate 43.4
    tert-butyl acetate 69.33
    decalin 1.9
    glycerin 23.05
    diglyme 163.4
    acrylic acid 35.32
    isopropyl myristate 21.33
    n-butyric acid 56.05
    acetyl acetate 70.11
    di(2-ethylhexyl) phthalate 32.11
    ethyl propionate 43.35
    nitromethane 97.17
    1,2-diethoxyethane 72.03
    benzonitrile 95.17
    trioctyl phosphate 19.69
    1-bromopropane 29.26
    gamma-valerolactone 202.2
    n-decanol 9.69
    triethyl phosphate 29.86
    4-methyl-2-pentanol 20.18
    propionitrile 44.0
    vinylene carbonate 99.52
    1,1,2-trichlorotrifluoroethane 99.31
    DMS 66.61
    cumene 19.83
    2-octanol 9.03
    2-hexanone 43.64
    octyl acetate 25.35
    limonene 17.96
    1,2-dimethoxyethane 106.4
    ethyl orthosilicate 27.39
    tributyl phosphate 23.77
    diacetone alcohol 79.33
    N,N-dimethylaniline 46.43
    acrylonitrile 77.63
    aniline 113.35
    1,3-propanediol 37.06
    bromobenzene 103.79
    dibromomethane 93.22
    1,1,2,2-tetrachloroethane 180.55
    2-methyl-cyclohexyl acetate 45.55
    tetrabutyl urea 31.14
    diisobutyl methanol 15.61
    2-phenylethanol 72.51
    styrene 40.21
    dioctyl adipate 35.59
    dimethyl sulfate 76.64
    ethyl butyrate 42.87
    methyl lactate 44.45
    butyl lactate 37.47
    diethyl carbonate 36.91
    propanediol butyl ether 40.13
    triethyl orthoformate 35.46
    p-tert-butyltoluene 18.29
    methyl 4-tert-butylbenzoate 61.22
    morpholine 141.56
    tert-butylamine 14.9
    n-dodecanol 7.75
    dimethoxymethane 133.12
    ethylene carbonate 79.36
    cyrene 74.15
    2-ethoxyethyl acetate 72.43
    2-ethylhexyl acetate 44.23
    1,2,4-trichlorobenzene 98.87
    4-methylpyridine 197.13
    dibutyl ether 13.39
    2,6-dimethyl-4-heptanol 15.61
    DEF 68.01
    dimethyl isosorbide 124.06
    tetrachloroethylene 100.03
    eugenol 66.36
    triacetin 62.66
    span 80 45.05
    1,4-butanediol 12.94
    1,1-dichloroethane 90.87
    2-methyl-1-pentanol 22.29
    methyl formate 61.68
    2-methyl-1-butanol 22.8
    n-decane 0.89
    butyronitrile 41.13
    3,7-dimethyl-1-octanol 16.99
    1-chlorooctane 5.97
    1-chlorotetradecane 3.14
    n-nonane 0.6
    undecane 0.74
    tert-butylcyclohexane 1.61
    cyclooctane 0.74
    cyclopentanol 31.29
    tetrahydropyran 84.28
    tert-amyl methyl ether 18.44
    2,5,8-trioxanonane 118.72
    1-hexene 2.85
    2-isopropoxyethanol 44.62
    2,2,2-trifluoroethanol 26.36
    methyl butyrate 53.59

    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