5-Undecyne

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  • Identifiers

    CAS number
    2294-72-6

    Molecular formula
    C11H20

    SMILES
    CCCCCC#CCCCC

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 78.5%
    Fruity 40.55%
    Floral 37.34%
    Fatty 34.98%
    Fresh 34.22%
    Metallic 31.46%
    Citrus 31.3%
    Sweet 30.84%
    Waxy 30.53%
    Vegetable 29.26%

     

    Flavor
    Delicate 20.09%
    Skunky 19.6%
    Diterpene 19.34%
    Slightly waxy 19.25%
    Low 19.24%
    Oriental 19.22%
    Glue 18.98%
    Bloody 18.92%
    Violet-leaf 18.85%
    Nitrile 18.76%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    7.51 (neutral)

    Molecular weight
    152.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    195°C

    Flash point

    • 68.6 ˚C est.

  • Synonyms

    • 5-Undecyne
    • 2294-72-6
    • 5-C11H20
    • DTXSID40177482
    • RefChem:103473
    • DTXCID7099973
    • 691-429-8
    • VRQLDBSWBBKOCR-UHFFFAOYSA-N
    • undec-5-yne
    • SCHEMBL303101
    • SCHEMBL303102
    • SCHEMBL1551102
    • SCHEMBL3857528
    • SCHEMBL5984072
    • AKOS015843255
    • DB-242675
    • 2294-72-6

  • Applications

    5-Undecyne (CAS 2294-72-6) is primarily used as a reactive building block in organic synthesis. It provides a versatile alkyne-functional intermediate for attaching diverse moieties via coupling reactions such as Sonogashira, enabling the preparation of complex molecules. It is also employed as a monomer or chain-extender in specialty polymers and in coatings and inks where the alkyne group offers a handle for post-polymerization functionalization or crosslinking. In materials science it is investigated as a building block for conjugated systems in organic electronics and photonics. Additionally, it may serve as a precursor to functionalized alkynes through halogenation or other functionalization reactions, broadening the range of derivatization for various industrial applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13175.15
    methanol 8362.81
    isopropanol 12804.96
    water 0.06
    ethyl acetate 22259.19
    n-propanol 12126.55
    acetone 25930.83
    n-butanol 14622.62
    acetonitrile 13808.86
    DMF 10550.93
    toluene 7702.69
    isobutanol 9500.87
    1,4-dioxane 21293.63
    methyl acetate 11915.96
    THF 30342.76
    2-butanone 18021.96
    n-pentanol 9208.68
    sec-butanol 11385.07
    n-hexane 18781.02
    ethylene glycol 774.99
    NMP 5761.32
    cyclohexane 24132.86
    DMSO 13808.57
    n-butyl acetate 30886.94
    n-octanol 4525.08
    chloroform 23402.85
    n-propyl acetate 13863.81
    acetic acid 6191.85
    dichloromethane 23965.96
    cyclohexanone 23460.54
    propylene glycol 1578.43
    isopropyl acetate 12252.93
    DMAc 5384.03
    2-ethoxyethanol 6900.66
    isopentanol 11977.52
    n-heptane 17888.12
    ethyl formate 8174.45
    1,2-dichloroethane 19310.68
    n-hexanol 16866.95
    2-methoxyethanol 11090.31
    isobutyl acetate 6646.67
    tetrachloromethane 6653.61
    n-pentyl acetate 8882.29
    transcutol 19634.82
    n-heptanol 4367.7
    ethylbenzene 3952.61
    MIBK 8707.16
    2-propoxyethanol 12495.42
    tert-butanol 14909.32
    MTBE 19554.49
    2-butoxyethanol 5251.89
    propionic acid 6044.0
    o-xylene 3052.32
    formic acid 608.95
    diethyl ether 35969.22
    m-xylene 3895.79
    p-xylene 4663.19
    chlorobenzene 7368.99
    dimethyl carbonate 2126.12
    n-octane 3380.12
    formamide 1257.65
    cyclopentanone 17354.34
    2-pentanone 20880.46
    anisole 4915.86
    cyclopentyl methyl ether 18550.51
    gamma-butyrolactone 12602.7
    1-methoxy-2-propanol 9106.01
    pyridine 15469.62
    3-pentanone 12832.7
    furfural 7428.65
    n-dodecane 1044.14
    diethylene glycol 4044.62
    diisopropyl ether 9961.26
    tert-amyl alcohol 10543.02
    acetylacetone 11469.38
    n-hexadecane 1288.69
    acetophenone 3789.12
    methyl propionate 10354.5
    isopentyl acetate 16971.1
    trichloroethylene 22550.68
    n-nonanol 3713.94
    cyclohexanol 13929.07
    benzyl alcohol 3046.0
    2-ethylhexanol 12405.62
    isooctanol 3419.86
    dipropyl ether 35623.59
    1,2-dichlorobenzene 5192.29
    ethyl lactate 2150.17
    propylene carbonate 6997.82
    n-methylformamide 4228.89
    2-pentanol 12328.51
    n-pentane 12420.65
    1-propoxy-2-propanol 14319.95
    1-methoxy-2-propyl acetate 9763.09
    2-(2-methoxypropoxy) propanol 2497.13
    mesitylene 2601.29
    ε-caprolactone 15210.92
    p-cymene 3294.67
    epichlorohydrin 15219.5
    1,1,1-trichloroethane 18446.66
    2-aminoethanol 2275.54
    morpholine-4-carbaldehyde 7860.08
    sulfolane 10766.68
    2,2,4-trimethylpentane 2061.06
    2-methyltetrahydrofuran 26796.4
    n-hexyl acetate 9496.7
    isooctane 2192.37
    2-(2-butoxyethoxy)ethanol 4863.24
    sec-butyl acetate 7624.73
    tert-butyl acetate 10465.12
    decalin 3626.35
    glycerin 1437.69
    diglyme 11353.57
    acrylic acid 3316.76
    isopropyl myristate 2823.58
    n-butyric acid 15341.21
    acetyl acetate 7334.91
    di(2-ethylhexyl) phthalate 1276.96
    ethyl propionate 9673.39
    nitromethane 9879.18
    1,2-diethoxyethane 20400.72
    benzonitrile 5728.04
    trioctyl phosphate 1329.91
    1-bromopropane 24587.34
    gamma-valerolactone 15760.41
    n-decanol 2460.87
    triethyl phosphate 2735.7
    4-methyl-2-pentanol 5186.89
    propionitrile 12895.57
    vinylene carbonate 5665.93
    1,1,2-trichlorotrifluoroethane 7569.92
    DMS 3592.73
    cumene 2104.47
    2-octanol 3341.09
    2-hexanone 14436.7
    octyl acetate 3106.48
    limonene 7656.12
    1,2-dimethoxyethane 18110.47
    ethyl orthosilicate 3372.52
    tributyl phosphate 1995.44
    diacetone alcohol 6439.55
    N,N-dimethylaniline 2844.99
    acrylonitrile 9206.59
    aniline 5533.92
    1,3-propanediol 4697.53
    bromobenzene 8908.09
    dibromomethane 22283.62
    1,1,2,2-tetrachloroethane 18708.09
    2-methyl-cyclohexyl acetate 5389.42
    tetrabutyl urea 2556.17
    diisobutyl methanol 6250.1
    2-phenylethanol 4189.32
    styrene 5431.54
    dioctyl adipate 3014.54
    dimethyl sulfate 2350.12
    ethyl butyrate 17680.67
    methyl lactate 2107.44
    butyl lactate 3879.45
    diethyl carbonate 6700.64
    propanediol butyl ether 3152.8
    triethyl orthoformate 8966.78
    p-tert-butyltoluene 3159.88
    methyl 4-tert-butylbenzoate 2123.45
    morpholine 24832.7
    tert-butylamine 13354.12
    n-dodecanol 1828.06
    dimethoxymethane 10199.07
    ethylene carbonate 6577.44
    cyrene 1487.63
    2-ethoxyethyl acetate 7336.75
    2-ethylhexyl acetate 14322.57
    1,2,4-trichlorobenzene 4604.56
    4-methylpyridine 13890.44
    dibutyl ether 19292.6
    2,6-dimethyl-4-heptanol 6250.1
    DEF 14260.81
    dimethyl isosorbide 4097.14
    tetrachloroethylene 13666.64
    eugenol 1891.28
    triacetin 3963.44
    span 80 3259.61
    1,4-butanediol 1601.67
    1,1-dichloroethane 21653.96
    2-methyl-1-pentanol 7099.52
    methyl formate 3212.75
    2-methyl-1-butanol 9613.84
    n-decane 2601.83
    butyronitrile 20520.12
    3,7-dimethyl-1-octanol 4586.49
    1-chlorooctane 5747.41
    1-chlorotetradecane 1564.34
    n-nonane 3566.48
    undecane 1535.84
    tert-butylcyclohexane 3054.91
    cyclooctane 6413.54
    cyclopentanol 10348.54
    tetrahydropyran 41905.2
    tert-amyl methyl ether 11273.04
    2,5,8-trioxanonane 4881.95
    1-hexene 28402.54
    2-isopropoxyethanol 5006.03
    2,2,2-trifluoroethanol 1001.72
    methyl butyrate 13663.21

    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