1,9-Heptadecadiene-4,6-diyn-3-one, (Z)-

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  • Identifiers

    CAS number
    4117-11-7

    Molecular formula
    C17H22O

    SMILES
    CCCCCCCC=CCC#CC#CC(=O)C=C

    Safety labels

  • Odor profile

    Fragrance
    Floral 49.22%
    Green 48.03%
    Citrus 43.81%
    Sweet 42.07%
    Waxy 39.83%
    Fresh 38.77%
    Aldehydic 38.5%
    Metallic 35.8%
    Fatty 34.25%
    Spicy 29.36%

     

    Flavor
    Bitter 53.68%
    Odorless 21.35%
    Nitrile 20.88%
    Oriental 20.04%
    Bland 19.89%
    Low 18.57%
    Cedarleaf 18.57%
    Diterpene 18.35%
    Lovage 17.96%
    Terpentine 17.9%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.0

    pKa est.
    5.55 (weak acid)

    Molecular weight
    242.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    263°C

    Flash point

    • 165.03 ˚C est.

  • Synonyms

    • Panaxynone
    • 1,9-Heptadecadiene-4,6-diyn-3-one, (Z)-
    • DTXSID10194101
    • RefChem:73797
    • DTXCID80116592
    • 4117-11-7
    • SCHEMBL29390365
    • NCI60_018631
    • NS00094446
    • 4117-11-7

  • Applications

    1,9-Heptadecadiene-4,6-diyn-3-one, (Z)- (CAS 4117-11-7) may be used as an organic synthesis intermediate and can serve as a building block for complex target compounds in chemical development and materials research; it may act as a precursor for specialty polymers and liquid-crystal materials; in pharmaceutical and agrochemical R&D, it may be used as a research reagent or starting material for target compounds; in coatings and paints, it may act as a reactive monomer or linking component; given its conjugated diynone motif, it also shows potential for exploration in electronic/optoelectronic materials and other advanced synthesis systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 895.28
    methanol 902.16
    isopropanol 542.69
    water 0.01
    ethyl acetate 1992.23
    n-propanol 671.27
    acetone 2214.88
    n-butanol 553.66
    acetonitrile 721.37
    DMF 1506.68
    toluene 549.68
    isobutanol 414.71
    1,4-dioxane 967.39
    methyl acetate 1086.74
    THF 2357.62
    2-butanone 1707.42
    n-pentanol 474.28
    sec-butanol 517.25
    n-hexane 116.21
    ethylene glycol 45.21
    NMP 1047.89
    cyclohexane 178.81
    DMSO 2224.64
    n-butyl acetate 1075.72
    n-octanol 136.24
    chloroform 1776.94
    n-propyl acetate 1096.58
    acetic acid 447.47
    dichloromethane 2476.94
    cyclohexanone 2003.62
    propylene glycol 123.61
    isopropyl acetate 1028.02
    DMAc 1351.4
    2-ethoxyethanol 676.65
    isopentanol 465.3
    n-heptane 51.98
    ethyl formate 485.03
    1,2-dichloroethane 2148.31
    n-hexanol 421.26
    2-methoxyethanol 920.87
    isobutyl acetate 570.6
    tetrachloromethane 210.45
    n-pentyl acetate 573.5
    transcutol 3012.25
    n-heptanol 137.75
    ethylbenzene 239.78
    MIBK 794.24
    2-propoxyethanol 734.45
    tert-butanol 535.95
    MTBE 908.83
    2-butoxyethanol 335.0
    propionic acid 420.88
    o-xylene 233.09
    formic acid 83.94
    diethyl ether 1536.73
    m-xylene 320.03
    p-xylene 259.08
    chlorobenzene 617.47
    dimethyl carbonate 287.71
    n-octane 20.68
    formamide 209.34
    cyclopentanone 2033.54
    2-pentanone 1828.25
    anisole 530.61
    cyclopentyl methyl ether 1288.34
    gamma-butyrolactone 1437.37
    1-methoxy-2-propanol 803.8
    pyridine 1220.16
    3-pentanone 1118.8
    furfural 936.91
    n-dodecane 13.81
    diethylene glycol 341.01
    diisopropyl ether 351.19
    tert-amyl alcohol 502.5
    acetylacetone 1574.87
    n-hexadecane 16.66
    acetophenone 531.88
    methyl propionate 1170.87
    isopentyl acetate 840.94
    trichloroethylene 2974.31
    n-nonanol 126.61
    cyclohexanol 536.83
    benzyl alcohol 348.64
    2-ethylhexanol 262.32
    isooctanol 133.83
    dipropyl ether 541.89
    1,2-dichlorobenzene 542.57
    ethyl lactate 247.89
    propylene carbonate 706.62
    n-methylformamide 570.26
    2-pentanol 441.93
    n-pentane 79.1
    1-propoxy-2-propanol 619.99
    1-methoxy-2-propyl acetate 884.98
    2-(2-methoxypropoxy) propanol 356.57
    mesitylene 185.03
    ε-caprolactone 1204.37
    p-cymene 129.62
    epichlorohydrin 2202.66
    1,1,1-trichloroethane 1270.39
    2-aminoethanol 182.39
    morpholine-4-carbaldehyde 905.46
    sulfolane 1641.13
    2,2,4-trimethylpentane 41.27
    2-methyltetrahydrofuran 1727.4
    n-hexyl acetate 615.47
    isooctane 38.98
    2-(2-butoxyethoxy)ethanol 518.42
    sec-butyl acetate 687.04
    tert-butyl acetate 967.93
    decalin 72.61
    glycerin 129.93
    diglyme 1122.74
    acrylic acid 254.97
    isopropyl myristate 187.24
    n-butyric acid 785.0
    acetyl acetate 717.05
    di(2-ethylhexyl) phthalate 139.03
    ethyl propionate 850.38
    nitromethane 1216.62
    1,2-diethoxyethane 1239.98
    benzonitrile 464.36
    trioctyl phosphate 99.65
    1-bromopropane 1281.63
    gamma-valerolactone 1787.62
    n-decanol 89.33
    triethyl phosphate 212.54
    4-methyl-2-pentanol 224.26
    propionitrile 580.2
    vinylene carbonate 548.82
    1,1,2-trichlorotrifluoroethane 949.9
    DMS 514.39
    cumene 146.18
    2-octanol 112.08
    2-hexanone 1048.59
    octyl acetate 218.13
    limonene 231.38
    1,2-dimethoxyethane 1171.62
    ethyl orthosilicate 212.07
    tributyl phosphate 153.84
    diacetone alcohol 757.9
    N,N-dimethylaniline 299.26
    acrylonitrile 603.35
    aniline 431.46
    1,3-propanediol 294.84
    bromobenzene 729.15
    dibromomethane 1610.51
    1,1,2,2-tetrachloroethane 2197.46
    2-methyl-cyclohexyl acetate 398.88
    tetrabutyl urea 213.07
    diisobutyl methanol 168.65
    2-phenylethanol 335.59
    styrene 356.44
    dioctyl adipate 272.04
    dimethyl sulfate 439.71
    ethyl butyrate 687.93
    methyl lactate 267.0
    butyl lactate 329.49
    diethyl carbonate 348.34
    propanediol butyl ether 290.1
    triethyl orthoformate 385.28
    p-tert-butyltoluene 124.35
    methyl 4-tert-butylbenzoate 312.39
    morpholine 1468.76
    tert-butylamine 306.98
    n-dodecanol 67.0
    dimethoxymethane 1222.2
    ethylene carbonate 477.42
    cyrene 310.3
    2-ethoxyethyl acetate 823.43
    2-ethylhexyl acetate 625.82
    1,2,4-trichlorobenzene 614.42
    4-methylpyridine 1170.89
    dibutyl ether 441.29
    2,6-dimethyl-4-heptanol 168.65
    DEF 1407.85
    dimethyl isosorbide 668.19
    tetrachloroethylene 1215.79
    eugenol 305.56
    triacetin 502.4
    span 80 296.76
    1,4-butanediol 124.7
    1,1-dichloroethane 1631.55
    2-methyl-1-pentanol 411.58
    methyl formate 349.9
    2-methyl-1-butanol 435.16
    n-decane 25.98
    butyronitrile 692.4
    3,7-dimethyl-1-octanol 177.7
    1-chlorooctane 150.37
    1-chlorotetradecane 48.49
    n-nonane 26.37
    undecane 18.05
    tert-butylcyclohexane 63.57
    cyclooctane 48.42
    cyclopentanol 457.97
    tetrahydropyran 1740.76
    tert-amyl methyl ether 636.74
    2,5,8-trioxanonane 617.46
    1-hexene 514.55
    2-isopropoxyethanol 475.17
    2,2,2-trifluoroethanol 91.73
    methyl butyrate 1119.11

    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