Encecalin

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    20628-09-5

    Molecular formula
    C14H16O3

    SMILES
    CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC

    Retention indicies (RI)

    • Carbowax: 2607.0

  • Odor profile

    Fragrance
    Sweet 69.31%
    Floral 56.82%
    Woody 47.2%
    Powdery 44.38%
    Herbal 42.34%
    Spicy 39.52%
    Phenolic 35.36%
    Hay 33.46%
    Mint 32.64%
    Tobacco 32.63%

     

    Flavor
    Bitter 50.84%
    Woody 37.9%
    Floral 29.09%
    Sweet 29.06%
    Minty 26.91%
    Herbal 26.29%
    Powdery 25.42%
    Camphor 23.35%
    Spice 23.3%
    Tobacco 22.54%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.82 (neutral)

    Molecular weight
    232.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    345°C

    Flash point

    • 144.67 ˚C est.

  • Synonyms

    • Encecalin
    • 20628-09-5
    • 1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanone
    • Encecalin (methyleupatoriochromene)
    • CHEBI:4789
    • Ketone, 7-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl methyl
    • 1-(7-Methoxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one
    • 1-(7-Methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethanone; Encecalin; NSC 603929
    • 1-(7-methoxy-2,2-dimethyl-2h-chromen-6-yl)ethanone
    • AC1L3FTK
    • AC1Q5GA2
    • NSC 603929
    • 6-acetyl-7-methoxy-2,2-dimethylchromene
    • CHEMBL451983
    • MEGxp0_001567
    • SCHEMBL4310132
    • ACon1_002222
    • DTXSID90942824
    • WXVLCNREBFDEKS-UHFFFAOYSA-N
    • HY-N3805
    • NSC603929
    • AKOS032948499
    • FS-9538
    • NSC-603929
    • DA-52889
    • CS-0024253
    • C09005
    • 1-(7-methoxy-2,2-dimethyl-chromen-6-yl)ethanone
    • Q27106480
    • 1-(7-Methoxy-2,2-dimethyl-2H-chromen-6-yl)-ethanone
    • 1-(7-Methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethanone
    • 1-(7-Methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethan-1-one

  • Applications

    Encecalin (CAS 20628-09-5) is an organic compound that may be used as an intermediate in organic synthesis and as a solvent or processing aid in industrial manufacturing; potential applications include use as a component in polymers and plastics, an additive for coatings, inks, and adhesives, and as a cleaning solvent in industrial formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 56.13
    methanol 78.6
    isopropanol 59.84
    water 0.82
    ethyl acetate 192.65
    n-propanol 54.57
    acetone 238.75
    n-butanol 54.05
    acetonitrile 177.95
    DMF 477.69
    toluene 88.14
    isobutanol 52.07
    1,4-dioxane 397.53
    methyl acetate 245.96
    THF 472.89
    2-butanone 169.39
    n-pentanol 42.16
    sec-butanol 49.17
    n-hexane 6.69
    ethylene glycol 45.78
    NMP 417.66
    cyclohexane 15.35
    DMSO 300.92
    n-butyl acetate 98.06
    n-octanol 44.52
    chloroform 583.04
    n-propyl acetate 91.46
    acetic acid 141.46
    dichloromethane 453.96
    cyclohexanone 241.06
    propylene glycol 53.21
    isopropyl acetate 108.34
    DMAc 617.83
    2-ethoxyethanol 115.2
    isopentanol 64.28
    n-heptane 6.13
    ethyl formate 115.25
    1,2-dichloroethane 277.58
    n-hexanol 55.06
    2-methoxyethanol 219.42
    isobutyl acetate 74.27
    tetrachloromethane 57.73
    n-pentyl acetate 68.78
    transcutol 430.88
    n-heptanol 33.38
    ethylbenzene 51.24
    MIBK 96.39
    2-propoxyethanol 167.17
    tert-butanol 113.8
    MTBE 118.93
    2-butoxyethanol 80.79
    propionic acid 102.45
    o-xylene 67.47
    formic acid 68.52
    diethyl ether 109.19
    m-xylene 73.79
    p-xylene 69.85
    chlorobenzene 143.46
    dimethyl carbonate 177.04
    n-octane 4.32
    formamide 107.67
    cyclopentanone 302.97
    2-pentanone 130.2
    anisole 146.46
    cyclopentyl methyl ether 183.66
    gamma-butyrolactone 383.05
    1-methoxy-2-propanol 166.66
    pyridine 183.18
    3-pentanone 135.4
    furfural 350.39
    n-dodecane 5.99
    diethylene glycol 179.16
    diisopropyl ether 40.55
    tert-amyl alcohol 78.29
    acetylacetone 232.37
    n-hexadecane 7.13
    acetophenone 132.41
    methyl propionate 201.18
    isopentyl acetate 101.14
    trichloroethylene 586.09
    n-nonanol 42.18
    cyclohexanol 89.88
    benzyl alcohol 94.92
    2-ethylhexanol 45.48
    isooctanol 31.66
    dipropyl ether 57.06
    1,2-dichlorobenzene 157.52
    ethyl lactate 74.09
    propylene carbonate 223.55
    n-methylformamide 162.0
    2-pentanol 42.83
    n-pentane 5.78
    1-propoxy-2-propanol 100.97
    1-methoxy-2-propyl acetate 153.24
    2-(2-methoxypropoxy) propanol 127.18
    mesitylene 48.54
    ε-caprolactone 217.63
    p-cymene 35.9
    epichlorohydrin 438.14
    1,1,1-trichloroethane 268.71
    2-aminoethanol 52.81
    morpholine-4-carbaldehyde 451.69
    sulfolane 383.62
    2,2,4-trimethylpentane 7.47
    2-methyltetrahydrofuran 258.15
    n-hexyl acetate 114.38
    isooctane 6.01
    2-(2-butoxyethoxy)ethanol 143.4
    sec-butyl acetate 75.06
    tert-butyl acetate 123.19
    decalin 13.44
    glycerin 101.35
    diglyme 292.92
    acrylic acid 113.66
    isopropyl myristate 52.35
    n-butyric acid 110.85
    acetyl acetate 174.76
    di(2-ethylhexyl) phthalate 60.3
    ethyl propionate 108.44
    nitromethane 391.85
    1,2-diethoxyethane 139.49
    benzonitrile 128.16
    trioctyl phosphate 41.04
    1-bromopropane 98.98
    gamma-valerolactone 421.35
    n-decanol 33.85
    triethyl phosphate 67.75
    4-methyl-2-pentanol 38.48
    propionitrile 105.44
    vinylene carbonate 240.28
    1,1,2-trichlorotrifluoroethane 287.03
    DMS 188.61
    cumene 39.17
    2-octanol 26.25
    2-hexanone 87.51
    octyl acetate 66.95
    limonene 47.16
    1,2-dimethoxyethane 252.13
    ethyl orthosilicate 61.16
    tributyl phosphate 56.13
    diacetone alcohol 138.88
    N,N-dimethylaniline 95.47
    acrylonitrile 156.79
    aniline 113.18
    1,3-propanediol 80.95
    bromobenzene 152.68
    dibromomethane 251.12
    1,1,2,2-tetrachloroethane 450.58
    2-methyl-cyclohexyl acetate 82.51
    tetrabutyl urea 74.29
    diisobutyl methanol 33.67
    2-phenylethanol 91.83
    styrene 61.18
    dioctyl adipate 79.0
    dimethyl sulfate 274.52
    ethyl butyrate 80.32
    methyl lactate 123.33
    butyl lactate 63.34
    diethyl carbonate 79.03
    propanediol butyl ether 86.51
    triethyl orthoformate 72.6
    p-tert-butyltoluene 37.03
    methyl 4-tert-butylbenzoate 110.53
    morpholine 344.62
    tert-butylamine 58.38
    n-dodecanol 28.28
    dimethoxymethane 306.78
    ethylene carbonate 200.85
    cyrene 147.5
    2-ethoxyethyl acetate 128.15
    2-ethylhexyl acetate 84.33
    1,2,4-trichlorobenzene 187.71
    4-methylpyridine 210.48
    dibutyl ether 62.67
    2,6-dimethyl-4-heptanol 33.67
    DEF 199.38
    dimethyl isosorbide 231.26
    tetrachloroethylene 248.58
    eugenol 105.27
    triacetin 159.07
    span 80 89.16
    1,4-butanediol 37.91
    1,1-dichloroethane 235.59
    2-methyl-1-pentanol 51.09
    methyl formate 188.8
    2-methyl-1-butanol 56.46
    n-decane 9.03
    butyronitrile 87.92
    3,7-dimethyl-1-octanol 51.19
    1-chlorooctane 40.0
    1-chlorotetradecane 20.11
    n-nonane 8.03
    undecane 7.19
    tert-butylcyclohexane 12.72
    cyclooctane 6.25
    cyclopentanol 97.82
    tetrahydropyran 217.69
    tert-amyl methyl ether 94.7
    2,5,8-trioxanonane 224.74
    1-hexene 22.99
    2-isopropoxyethanol 90.27
    2,2,2-trifluoroethanol 103.83
    methyl butyrate 119.51

    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

Botanical

Name CAS Botanical Proportion
Ageratum conyzoides (Nigeria) 85480-32-6 Ageratum conyzoides L., fam. Asteraceae (Compositae) 0.71%