1-(5-ethylidene-3,4-dihydro-2H-pyridin-6-yl)ethanone

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  • Identifiers

    CAS number
    118355-72-9

    Molecular formula
    C9H13NO

    SMILES
    CC=C1CCCN=C1C(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 54.67%
    Nutty 49.64%
    Popcorn 45.37%
    Caramellic 40.22%
    Mint 34.5%
    Herbal 34.49%
    Burnt 31.18%
    Earthy 29.35%
    Musty 27.43%
    Sweet 25.02%

     

    Flavor
    Nutty 40.68%
    Roasted 36.79%
    Roast 28.65%
    Nut 26.82%
    Popcorn 24.77%
    Earthy 23.19%
    Taco 22.98%
    Cooked 22.87%
    Corn 22.56%
    Spice 22.25%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    8.43 (weak base)

    Molecular weight
    151.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    258°C

    Flash point

    • 104.8 ˚C est.

  • Synonyms

    • 118355-72-9
    • 1-(3-Ethylidene-3,4,5,6-tetrahydro-2-pyridinyl)ethanone
    • SCHEMBL29048117
    • DTXSID401206300
    • DB-287029
    • 1-(3-Ethylidene-3,4,5,6-tetrahydropyridin-2-yl)ethan-1-one
    • Ethanone, 1-(3-ethylidene-3,4,5,6-tetrahydro-2-pyridinyl)-
    • 118355-72-9

  • Applications

    1-(5-ethylidene-3,4-dihydro-2H-pyridin-6-yl)ethanone (CAS 118355-72-9) is primarily used as an organic-synthesis intermediate, serving as a building block for dihydropyridine-containing frameworks and other heterocycles in pharmaceutical research; in pharma and agrochemical contexts it is evaluated as a precursor for the synthesis of potentially active compounds; the aryl ketone moiety enables use as a fragrance intermediate in perfumery and related cosmetic development, while it can also serve as a building block for materials research and coatings. Use depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 303.25
    methanol 454.25
    isopropanol 219.61
    water 2.21
    ethyl acetate 328.47
    n-propanol 260.31
    acetone 478.24
    n-butanol 241.24
    acetonitrile 421.25
    DMF 744.63
    toluene 285.18
    isobutanol 195.35
    1,4-dioxane 756.24
    methyl acetate 319.16
    THF 822.25
    2-butanone 339.72
    n-pentanol 171.05
    sec-butanol 188.46
    n-hexane 45.61
    ethylene glycol 139.56
    NMP 761.64
    cyclohexane 65.9
    DMSO 852.2
    n-butyl acetate 220.02
    n-octanol 137.54
    chloroform 1378.13
    n-propyl acetate 178.41
    acetic acid 355.4
    dichloromethane 1346.08
    cyclohexanone 628.82
    propylene glycol 119.66
    isopropyl acetate 187.74
    DMAc 438.77
    2-ethoxyethanol 267.57
    isopentanol 191.07
    n-heptane 28.88
    ethyl formate 267.2
    1,2-dichloroethane 767.69
    n-hexanol 206.38
    2-methoxyethanol 486.43
    isobutyl acetate 117.26
    tetrachloromethane 228.1
    n-pentyl acetate 184.32
    transcutol 742.61
    n-heptanol 118.36
    ethylbenzene 144.68
    MIBK 193.49
    2-propoxyethanol 344.59
    tert-butanol 223.2
    MTBE 205.76
    2-butoxyethanol 210.76
    propionic acid 267.79
    o-xylene 172.46
    formic acid 155.39
    diethyl ether 305.65
    m-xylene 202.99
    p-xylene 163.15
    chlorobenzene 457.46
    dimethyl carbonate 163.96
    n-octane 19.32
    formamide 181.51
    cyclopentanone 819.66
    2-pentanone 319.4
    anisole 264.54
    cyclopentyl methyl ether 418.37
    gamma-butyrolactone 853.06
    1-methoxy-2-propanol 330.44
    pyridine 587.47
    3-pentanone 259.25
    furfural 713.25
    n-dodecane 18.67
    diethylene glycol 322.43
    diisopropyl ether 91.84
    tert-amyl alcohol 192.09
    acetylacetone 380.48
    n-hexadecane 21.8
    acetophenone 236.32
    methyl propionate 288.89
    isopentyl acetate 191.39
    trichloroethylene 1434.51
    n-nonanol 113.69
    cyclohexanol 258.19
    benzyl alcohol 212.35
    2-ethylhexanol 128.93
    isooctanol 99.42
    dipropyl ether 130.94
    1,2-dichlorobenzene 389.09
    ethyl lactate 123.5
    propylene carbonate 411.53
    n-methylformamide 388.08
    2-pentanol 159.87
    n-pentane 43.47
    1-propoxy-2-propanol 208.73
    1-methoxy-2-propyl acetate 226.91
    2-(2-methoxypropoxy) propanol 183.67
    mesitylene 137.81
    ε-caprolactone 475.92
    p-cymene 92.47
    epichlorohydrin 875.59
    1,1,1-trichloroethane 631.97
    2-aminoethanol 184.27
    morpholine-4-carbaldehyde 663.11
    sulfolane 1112.48
    2,2,4-trimethylpentane 26.62
    2-methyltetrahydrofuran 510.98
    n-hexyl acetate 283.38
    isooctane 24.38
    2-(2-butoxyethoxy)ethanol 254.72
    sec-butyl acetate 121.63
    tert-butyl acetate 200.19
    decalin 49.76
    glycerin 200.77
    diglyme 481.37
    acrylic acid 297.57
    isopropyl myristate 102.71
    n-butyric acid 311.87
    acetyl acetate 223.27
    di(2-ethylhexyl) phthalate 108.53
    ethyl propionate 184.33
    nitromethane 643.22
    1,2-diethoxyethane 230.7
    benzonitrile 366.94
    trioctyl phosphate 81.02
    1-bromopropane 412.75
    gamma-valerolactone 777.14
    n-decanol 86.67
    triethyl phosphate 99.0
    4-methyl-2-pentanol 100.15
    propionitrile 335.78
    vinylene carbonate 413.53
    1,1,2-trichlorotrifluoroethane 518.18
    DMS 228.79
    cumene 106.71
    2-octanol 96.25
    2-hexanone 198.43
    octyl acetate 134.5
    limonene 123.46
    1,2-dimethoxyethane 412.21
    ethyl orthosilicate 92.94
    tributyl phosphate 94.33
    diacetone alcohol 225.67
    N,N-dimethylaniline 177.67
    acrylonitrile 460.18
    aniline 300.4
    1,3-propanediol 245.01
    bromobenzene 537.61
    dibromomethane 896.54
    1,1,2,2-tetrachloroethane 939.79
    2-methyl-cyclohexyl acetate 139.64
    tetrabutyl urea 125.49
    diisobutyl methanol 77.9
    2-phenylethanol 214.2
    styrene 184.45
    dioctyl adipate 135.56
    dimethyl sulfate 309.48
    ethyl butyrate 154.93
    methyl lactate 171.18
    butyl lactate 139.15
    diethyl carbonate 114.3
    propanediol butyl ether 208.63
    triethyl orthoformate 111.01
    p-tert-butyltoluene 90.49
    methyl 4-tert-butylbenzoate 198.48
    morpholine 636.53
    tert-butylamine 147.47
    n-dodecanol 68.5
    dimethoxymethane 453.0
    ethylene carbonate 319.91
    cyrene 185.68
    2-ethoxyethyl acetate 230.98
    2-ethylhexyl acetate 154.07
    1,2,4-trichlorobenzene 451.58
    4-methylpyridine 546.05
    dibutyl ether 150.75
    2,6-dimethyl-4-heptanol 77.9
    DEF 374.0
    dimethyl isosorbide 317.49
    tetrachloroethylene 632.89
    eugenol 216.1
    triacetin 203.8
    span 80 166.74
    1,4-butanediol 124.59
    1,1-dichloroethane 656.15
    2-methyl-1-pentanol 149.8
    methyl formate 363.66
    2-methyl-1-butanol 189.82
    n-decane 29.11
    butyronitrile 317.23
    3,7-dimethyl-1-octanol 116.38
    1-chlorooctane 121.77
    1-chlorotetradecane 50.01
    n-nonane 29.23
    undecane 22.87
    tert-butylcyclohexane 43.85
    cyclooctane 29.43
    cyclopentanol 297.39
    tetrahydropyran 531.24
    tert-amyl methyl ether 173.57
    2,5,8-trioxanonane 295.53
    1-hexene 132.26
    2-isopropoxyethanol 175.63
    2,2,2-trifluoroethanol 153.63
    methyl butyrate 236.24

    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