1-Hexadecyne

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  • Identifiers

    CAS number
    629-74-3

    Molecular formula
    C16H30

    SMILES
    CCCCCCCCCCCCCCC#C

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Waxy 57.46%
    Fatty 43.08%
    Fresh 41.07%
    Citrus 41.02%
    Green 35.14%
    Oily 33.61%
    Meaty 29.21%
    Fruity 29.1%
    Metallic 28.79%
    Sweet 26.06%

     

    Flavor
    Alkane 27.47%
    Waxy 27.02%
    Bland 23.03%
    Delicate 21.32%
    Slightly waxy 21.17%
    Faint 20.17%
    Mild 20.12%
    Diterpene 19.36%
    Low 19.27%
    Incense 19.25%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    7.8

    pKa est.
    8.25 (weak base)

    Molecular weight
    222.41 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    289°C

    Flash point

    • 121.48 ˚C est.

  • Synonyms

    • 1-HEXADECYNE
    • 629-74-3
    • EINECS 211-106-3
    • DTXSID2060880
    • RefChem:75904
    • DTXCID7043582
    • UCIDYSLOTJMRAM-UHFFFAOYSA-N
    • hexadec-1-yne
    • Tetradecylacetylene
    • MFCD00015084
    • N-TETRADECYLACETYLENE
    • SCHEMBL385717
    • SCHEMBL514779
    • SCHEMBL1275460
    • SCHEMBL1454238
    • SCHEMBL3626444
    • SBB008791
    • AKOS015836227
    • BS-22713
    • CS-0206615
    • H0433
    • NS00035234
    • D90869
    • 629-74-3

  • Applications

    1-Hexadecyne (CAS 629-74-3) is a long-chain terminal alkyne that serves mainly as an organic-synthesis intermediate. It is used as a reactive building block to introduce a C16 hydrocarbon tail via coupling reactions (for example Sonogashira) to aryl, vinyl, or polymeric substrates, enabling the synthesis of alkyne-functionalized polymers, coatings, and adhesives. In materials and surface science, it is employed in click-chemistry schemes to modify film surfaces and tailor properties of coatings, resins, and composites. As a versatile precursor, it may be incorporated into specialty polymers and crosslinkers for electronics-related formulations and other high-performance materials. It is occasionally evaluated as a starting point for pharmaceutical intermediates in custom synthesis. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 511.13
    methanol 318.71
    isopropanol 614.13
    water 0.01
    ethyl acetate 2125.14
    n-propanol 708.72
    acetone 1970.89
    n-butanol 875.3
    acetonitrile 688.36
    DMF 1136.47
    toluene 996.53
    isobutanol 641.47
    1,4-dioxane 2450.19
    methyl acetate 1232.82
    THF 5130.88
    2-butanone 1828.38
    n-pentanol 574.25
    sec-butanol 697.58
    n-hexane 1373.72
    ethylene glycol 34.44
    NMP 1416.3
    cyclohexane 3878.76
    DMSO 1631.01
    n-butyl acetate 3242.21
    n-octanol 498.57
    chloroform 3714.57
    n-propyl acetate 1921.34
    acetic acid 454.31
    dichloromethane 3706.16
    cyclohexanone 4092.22
    propylene glycol 94.06
    isopropyl acetate 1619.02
    DMAc 1001.59
    2-ethoxyethanol 677.86
    isopentanol 893.64
    n-heptane 2368.36
    ethyl formate 815.83
    1,2-dichloroethane 2970.52
    n-hexanol 1030.96
    2-methoxyethanol 865.62
    isobutyl acetate 1205.17
    tetrachloromethane 1169.93
    n-pentyl acetate 1645.37
    transcutol 2764.15
    n-heptanol 509.26
    ethylbenzene 601.33
    MIBK 1401.42
    2-propoxyethanol 1178.43
    tert-butanol 969.9
    MTBE 1857.5
    2-butoxyethanol 765.7
    propionic acid 583.66
    o-xylene 611.75
    formic acid 45.38
    diethyl ether 2867.97
    m-xylene 621.08
    p-xylene 759.27
    chlorobenzene 1151.57
    dimethyl carbonate 359.6
    n-octane 484.68
    formamide 117.94
    cyclopentanone 3599.88
    2-pentanone 2325.34
    anisole 791.13
    cyclopentyl methyl ether 3244.13
    gamma-butyrolactone 2881.96
    1-methoxy-2-propanol 869.99
    pyridine 2009.54
    3-pentanone 1831.2
    furfural 1565.11
    n-dodecane 147.36
    diethylene glycol 370.52
    diisopropyl ether 1237.21
    tert-amyl alcohol 870.12
    acetylacetone 1742.51
    n-hexadecane 184.06
    acetophenone 781.65
    methyl propionate 1302.07
    isopentyl acetate 2279.76
    trichloroethylene 3844.11
    n-nonanol 474.01
    cyclohexanol 1529.56
    benzyl alcohol 411.52
    2-ethylhexanol 1143.15
    isooctanol 510.99
    dipropyl ether 4748.08
    1,2-dichlorobenzene 1143.41
    ethyl lactate 427.24
    propylene carbonate 1483.41
    n-methylformamide 425.14
    2-pentanol 835.53
    n-pentane 1035.08
    1-propoxy-2-propanol 1574.83
    1-methoxy-2-propyl acetate 1526.5
    2-(2-methoxypropoxy) propanol 533.03
    mesitylene 513.64
    ε-caprolactone 2555.46
    p-cymene 643.37
    epichlorohydrin 2621.54
    1,1,1-trichloroethane 2947.26
    2-aminoethanol 131.58
    morpholine-4-carbaldehyde 1272.82
    sulfolane 2948.63
    2,2,4-trimethylpentane 289.87
    2-methyltetrahydrofuran 3749.35
    n-hexyl acetate 1526.63
    isooctane 261.98
    2-(2-butoxyethoxy)ethanol 815.27
    sec-butyl acetate 1349.77
    tert-butyl acetate 1827.6
    decalin 605.04
    glycerin 118.82
    diglyme 2072.34
    acrylic acid 352.1
    isopropyl myristate 621.84
    n-butyric acid 1436.5
    acetyl acetate 1096.37
    di(2-ethylhexyl) phthalate 304.38
    ethyl propionate 1608.82
    nitromethane 987.79
    1,2-diethoxyethane 2728.28
    benzonitrile 731.08
    trioctyl phosphate 311.25
    1-bromopropane 2902.97
    gamma-valerolactone 2762.27
    n-decanol 329.15
    triethyl phosphate 789.81
    4-methyl-2-pentanol 521.63
    propionitrile 963.52
    vinylene carbonate 1090.41
    1,1,2-trichlorotrifluoroethane 1349.68
    DMS 742.86
    cumene 408.15
    2-octanol 430.31
    2-hexanone 1733.6
    octyl acetate 632.85
    limonene 1348.2
    1,2-dimethoxyethane 2140.98
    ethyl orthosilicate 887.63
    tributyl phosphate 456.66
    diacetone alcohol 1088.38
    N,N-dimethylaniline 553.8
    acrylonitrile 719.99
    aniline 659.64
    1,3-propanediol 300.13
    bromobenzene 1503.79
    dibromomethane 3027.0
    1,1,2,2-tetrachloroethane 3637.06
    2-methyl-cyclohexyl acetate 1274.77
    tetrabutyl urea 578.2
    diisobutyl methanol 931.92
    2-phenylethanol 508.25
    styrene 699.78
    dioctyl adipate 762.33
    dimethyl sulfate 559.23
    ethyl butyrate 2779.57
    methyl lactate 330.69
    butyl lactate 792.34
    diethyl carbonate 1287.67
    propanediol butyl ether 461.86
    triethyl orthoformate 1825.88
    p-tert-butyltoluene 612.12
    methyl 4-tert-butylbenzoate 687.37
    morpholine 2774.14
    tert-butylamine 873.35
    n-dodecanol 260.28
    dimethoxymethane 1221.66
    ethylene carbonate 1240.86
    cyrene 481.36
    2-ethoxyethyl acetate 1390.79
    2-ethylhexyl acetate 2084.61
    1,2,4-trichlorobenzene 1076.05
    4-methylpyridine 1641.22
    dibutyl ether 2431.35
    2,6-dimethyl-4-heptanol 931.92
    DEF 1892.02
    dimethyl isosorbide 1193.28
    tetrachloroethylene 2485.13
    eugenol 478.99
    triacetin 1037.71
    span 80 597.84
    1,4-butanediol 123.22
    1,1-dichloroethane 2541.77
    2-methyl-1-pentanol 570.07
    methyl formate 356.55
    2-methyl-1-butanol 732.92
    n-decane 377.49
    butyronitrile 1331.21
    3,7-dimethyl-1-octanol 616.23
    1-chlorooctane 883.63
    1-chlorotetradecane 284.88
    n-nonane 473.2
    undecane 215.99
    tert-butylcyclohexane 461.45
    cyclooctane 1109.29
    cyclopentanol 1296.13
    tetrahydropyran 5071.35
    tert-amyl methyl ether 1419.99
    2,5,8-trioxanonane 1086.22
    1-hexene 1914.72
    2-isopropoxyethanol 604.52
    2,2,2-trifluoroethanol 163.49
    methyl butyrate 2071.53

    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