1-Phenyl-2,4-pentadiyn-1-one

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  • Identifiers

    CAS number
    29743-36-0

    Molecular formula
    C11H6O

    SMILES
    C#CC#CC(=O)C1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Spicy 50.7%
    Sweet 49.42%
    Floral 37.93%
    Cinnamon 31.79%
    Bitter 27.58%
    Balsamic 27.5%
    Warm 26.52%
    Powdery 25.82%
    Almond 25.13%
    Aromatic 21.97%

     

    Flavor
    Bitter 83.77%
    Odorless 32.23%
    Nitrile 20.47%
    Very strong 17.33%
    Taco 17.31%
    Bread crust 17.25%
    Indole 16.84%
    Lovage 16.72%
    Cedarleaf 16.68%
    Roasted peanuts 16.68%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    5.18 (weak acid)

    Molecular weight
    154.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    269°C

    Melting point expt.

    • 106 °C

    Flash point

    • 120.98 ˚C est.

  • Synonyms

    • 1-Phenyl-2,4-pentadiyn-1-one
    • Demethylcapillin
    • 1-phenylpenta-2,4-diyn-1-one
    • 2,4-Pentadiyn-1-one, 1-phenyl-
    • 29743-36-0
    • 84398D6QUZ
    • UNII-84398D6QUZ
    • Demethylcapilline
    • Butadiynyl phenyl ketone
    • benzoylbutadiyne
    • Demethylcapillone
    • Desmethylcapillone
    • CHEBI:173417
    • ZKQQJUBGJLUJNT-UHFFFAOYSA-N
    • DTXSID801308633
    • 1-Phenyl-2,4-pentadiyn-1-one #
    • 29743-36-0

  • Applications

    1-Phenyl-2,4-pentadiyn-1-one (CAS 29743-36-0) is a diyynone that serves primarily as an intermediate in organic synthesis for pharmaceutical and agrochemical research, and as a building block for specialty polymers and conjugated or optoelectronic materials. It is commonly employed as a reactive component for crosslinking in UV-curable coatings and adhesive/ink formulations. The compound also functions as a precursor in the development of polymeric and small-molecule platforms for electronic materials, and as a versatile enynone building block in laboratory synthesis to prepare diverse derivatives, subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 168.87
    methanol 206.42
    isopropanol 83.04
    water 0.7
    ethyl acetate 376.02
    n-propanol 127.33
    acetone 410.94
    n-butanol 112.97
    acetonitrile 398.61
    DMF 1194.55
    toluene 127.26
    isobutanol 83.04
    1,4-dioxane 359.63
    methyl acetate 475.49
    THF 328.13
    2-butanone 427.97
    n-pentanol 91.4
    sec-butanol 91.22
    n-hexane 11.2
    ethylene glycol 78.65
    NMP 407.56
    cyclohexane 17.91
    DMSO 408.37
    n-butyl acetate 241.49
    n-octanol 77.25
    chloroform 515.49
    n-propyl acetate 260.98
    acetic acid 261.92
    dichloromethane 487.95
    cyclohexanone 413.22
    propylene glycol 68.63
    isopropyl acetate 179.29
    DMAc 753.96
    2-ethoxyethanol 205.98
    isopentanol 94.48
    n-heptane 11.78
    ethyl formate 255.56
    1,2-dichloroethane 452.11
    n-hexanol 102.37
    2-methoxyethanol 388.24
    isobutyl acetate 134.54
    tetrachloromethane 33.69
    n-pentyl acetate 134.01
    transcutol 1217.29
    n-heptanol 62.59
    ethylbenzene 94.21
    MIBK 148.65
    2-propoxyethanol 209.47
    tert-butanol 100.67
    MTBE 117.75
    2-butoxyethanol 150.95
    propionic acid 213.59
    o-xylene 76.56
    formic acid 120.92
    diethyl ether 191.32
    m-xylene 74.09
    p-xylene 96.89
    chlorobenzene 218.04
    dimethyl carbonate 210.14
    n-octane 7.52
    formamide 351.05
    cyclopentanone 416.68
    2-pentanone 276.86
    anisole 246.71
    cyclopentyl methyl ether 136.65
    gamma-butyrolactone 473.44
    1-methoxy-2-propanol 223.2
    pyridine 583.64
    3-pentanone 239.98
    furfural 532.21
    n-dodecane 7.48
    diethylene glycol 186.16
    diisopropyl ether 46.31
    tert-amyl alcohol 97.5
    acetylacetone 350.27
    n-hexadecane 8.67
    acetophenone 227.32
    methyl propionate 348.83
    isopentyl acetate 177.58
    trichloroethylene 940.84
    n-nonanol 67.36
    cyclohexanol 94.46
    benzyl alcohol 166.15
    2-ethylhexanol 72.05
    isooctanol 51.86
    dipropyl ether 90.65
    1,2-dichlorobenzene 191.14
    ethyl lactate 113.04
    propylene carbonate 287.04
    n-methylformamide 512.7
    2-pentanol 73.1
    n-pentane 7.79
    1-propoxy-2-propanol 148.92
    1-methoxy-2-propyl acetate 204.04
    2-(2-methoxypropoxy) propanol 169.01
    mesitylene 46.12
    ε-caprolactone 346.36
    p-cymene 42.53
    epichlorohydrin 553.23
    1,1,1-trichloroethane 241.7
    2-aminoethanol 128.57
    morpholine-4-carbaldehyde 457.7
    sulfolane 368.39
    2,2,4-trimethylpentane 6.78
    2-methyltetrahydrofuran 211.38
    n-hexyl acetate 204.92
    isooctane 5.82
    2-(2-butoxyethoxy)ethanol 253.2
    sec-butyl acetate 151.19
    tert-butyl acetate 161.09
    decalin 15.89
    glycerin 114.75
    diglyme 571.61
    acrylic acid 237.93
    isopropyl myristate 67.39
    n-butyric acid 243.18
    acetyl acetate 229.51
    di(2-ethylhexyl) phthalate 55.03
    ethyl propionate 225.06
    nitromethane 791.24
    1,2-diethoxyethane 262.71
    benzonitrile 260.06
    trioctyl phosphate 41.21
    1-bromopropane 161.16
    gamma-valerolactone 532.69
    n-decanol 48.81
    triethyl phosphate 74.06
    4-methyl-2-pentanol 49.23
    propionitrile 290.75
    vinylene carbonate 348.6
    1,1,2-trichlorotrifluoroethane 387.0
    DMS 242.0
    cumene 52.38
    2-octanol 48.08
    2-hexanone 224.76
    octyl acetate 84.99
    limonene 55.58
    1,2-dimethoxyethane 432.26
    ethyl orthosilicate 67.11
    tributyl phosphate 57.32
    diacetone alcohol 200.91
    N,N-dimethylaniline 120.83
    acrylonitrile 513.85
    aniline 164.91
    1,3-propanediol 150.23
    bromobenzene 207.62
    dibromomethane 270.59
    1,1,2,2-tetrachloroethane 587.7
    2-methyl-cyclohexyl acetate 94.18
    tetrabutyl urea 82.14
    diisobutyl methanol 45.1
    2-phenylethanol 134.52
    styrene 136.29
    dioctyl adipate 101.87
    dimethyl sulfate 246.66
    ethyl butyrate 170.31
    methyl lactate 169.38
    butyl lactate 117.71
    diethyl carbonate 135.39
    propanediol butyl ether 161.62
    triethyl orthoformate 99.82
    p-tert-butyltoluene 37.97
    methyl 4-tert-butylbenzoate 128.52
    morpholine 404.14
    tert-butylamine 58.23
    n-dodecanol 37.58
    dimethoxymethane 394.6
    ethylene carbonate 239.39
    cyrene 127.79
    2-ethoxyethyl acetate 219.47
    2-ethylhexyl acetate 142.09
    1,2,4-trichlorobenzene 210.4
    4-methylpyridine 436.87
    dibutyl ether 120.8
    2,6-dimethyl-4-heptanol 45.1
    DEF 420.55
    dimethyl isosorbide 207.57
    tetrachloroethylene 341.9
    eugenol 156.49
    triacetin 203.75
    span 80 115.34
    1,4-butanediol 61.19
    1,1-dichloroethane 297.76
    2-methyl-1-pentanol 92.9
    methyl formate 348.53
    2-methyl-1-butanol 91.27
    n-decane 11.99
    butyronitrile 224.33
    3,7-dimethyl-1-octanol 71.72
    1-chlorooctane 58.6
    1-chlorotetradecane 22.26
    n-nonane 11.56
    undecane 9.12
    tert-butylcyclohexane 13.16
    cyclooctane 7.56
    cyclopentanol 87.22
    tetrahydropyran 265.47
    tert-amyl methyl ether 104.5
    2,5,8-trioxanonane 322.22
    1-hexene 58.3
    2-isopropoxyethanol 136.8
    2,2,2-trifluoroethanol 107.72
    methyl butyrate 304.61

    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