1-Heptyne

Overview IFRA Request a quote

  • Identifiers

    CAS number
    628-71-7

    Molecular formula
    C7H12

    SMILES
    CCCCCC#C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 78.65%
    Fatty 52.37%
    Floral 44.42%
    Fruity 44.07%
    Fresh 37.55%
    Leafy 32.36%
    Citrus 31.74%
    Cucumber 31.51%
    Waxy 30.89%
    Sweet 30.53%

     

    Flavor
    Fishy 20.63%
    Skunky 20.24%
    Glue 20.1%
    Bloody 19.61%
    Ammoniacal 19.61%
    Nitrile 19.2%
    Delicate 19.11%
    Terpentine 18.92%
    Creosote 18.82%
    Leathery 18.8%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.05 (weak base)

    Molecular weight
    96.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    102°C

    Flash point

    • 1.67 ˚C est.

  • Synonyms

    • 1-HEPTYNE
    • hept-1-yne
    • Amylacetylene
    • Amyl acetylene
    • UNII-Z3NF9SSH6K
    • Z3NF9SSH6K
    • NSC 9710
    • NSC-9710
    • EINECS 211-051-5
    • n-C5H11C.$.CH
    • DTXSID5060857
    • RefChem:75873
    • DTXCID5043550
    • InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H
    • YVXHZKKCZYLQOP-UHFFFAOYSA-N
    • 628-71-7
    • Heptyne
    • MFCD00009529
    • 1-Heptyne, 98%
    • 1-n-Heptyne; Amylacetylene; NSC 9710; Pentylacetylene
    • NSC9710
    • SCHEMBL38767
    • SCHEMBL55290
    • SCHEMBL129176
    • SCHEMBL231424
    • SCHEMBL1017224
    • SCHEMBL1454203
    • SCHEMBL5104809
    • SCHEMBL5108166
    • SCHEMBL15799735
    • SBB067441
    • AKOS015836214
    • H0048
    • NS00022576
    • ST45021223
    • EN300-84520
    • A834053
    • Q2173541
    • 30306-28-6
    • 628-71-7

  • Applications

    1-Heptyne (CAS 628-71-7) is primarily used as an organic-synthesis intermediate, serving as a versatile building block for the preparation of alkynyl-containing compounds via coupling and click-type reactions such as Sonogashira and CuAAC. It is commonly employed to introduce terminal alkyne functionality into intermediates or target molecules, supporting pharmaceutical and specialty chemical development as well as material science applications. In polymer chemistry, 1-heptyne can be used to pendant or end-cap polymers with alkyne groups, enabling post-polymerization modification by click chemistry. It also serves as a feedstock for the development of advanced materials and coatings, including electronic and optoelectronic components, where alkynyl functionality is leveraged for functionalization. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4699.92
    methanol 3192.26
    isopropanol 2971.76
    water 0.25
    ethyl acetate 2329.2
    n-propanol 3248.1
    acetone 3334.6
    n-butanol 3543.92
    acetonitrile 2258.86
    DMF 1924.69
    toluene 737.01
    isobutanol 1895.07
    1,4-dioxane 3527.03
    methyl acetate 1611.99
    THF 5953.07
    2-butanone 2112.57
    n-pentanol 1738.44
    sec-butanol 2010.71
    n-hexane 1069.43
    ethylene glycol 501.4
    NMP 1169.17
    cyclohexane 1741.24
    DMSO 3011.41
    n-butyl acetate 3769.15
    n-octanol 789.36
    chloroform 4554.6
    n-propyl acetate 1384.7
    acetic acid 2488.76
    dichloromethane 4507.25
    cyclohexanone 3253.11
    propylene glycol 688.32
    isopropyl acetate 982.84
    DMAc 779.82
    2-ethoxyethanol 1332.89
    isopentanol 1925.1
    n-heptane 1878.21
    ethyl formate 1671.22
    1,2-dichloroethane 2574.28
    n-hexanol 3803.05
    2-methoxyethanol 2814.83
    isobutyl acetate 676.71
    tetrachloromethane 1019.57
    n-pentyl acetate 980.41
    transcutol 3260.38
    n-heptanol 877.0
    ethylbenzene 344.41
    MIBK 800.0
    2-propoxyethanol 3010.33
    tert-butanol 2105.1
    MTBE 1331.27
    2-butoxyethanol 1109.64
    propionic acid 1787.55
    o-xylene 290.44
    formic acid 424.06
    diethyl ether 3010.47
    m-xylene 370.14
    p-xylene 400.59
    chlorobenzene 958.29
    dimethyl carbonate 295.87
    n-octane 298.36
    formamide 624.83
    cyclopentanone 3120.88
    2-pentanone 2173.64
    anisole 581.33
    cyclopentyl methyl ether 2171.52
    gamma-butyrolactone 2923.75
    1-methoxy-2-propanol 1744.65
    pyridine 2347.43
    3-pentanone 1140.31
    furfural 1770.06
    n-dodecane 116.36
    diethylene glycol 1423.31
    diisopropyl ether 599.5
    tert-amyl alcohol 1327.86
    acetylacetone 1353.33
    n-hexadecane 132.04
    acetophenone 461.6
    methyl propionate 1199.34
    isopentyl acetate 1886.55
    trichloroethylene 3345.61
    n-nonanol 605.47
    cyclohexanol 2275.29
    benzyl alcohol 468.86
    2-ethylhexanol 1900.09
    isooctanol 536.07
    dipropyl ether 3241.94
    1,2-dichlorobenzene 676.93
    ethyl lactate 366.21
    propylene carbonate 1414.99
    n-methylformamide 1463.53
    2-pentanol 1855.64
    n-pentane 1086.66
    1-propoxy-2-propanol 2626.93
    1-methoxy-2-propyl acetate 1370.37
    2-(2-methoxypropoxy) propanol 528.86
    mesitylene 211.64
    ε-caprolactone 2257.46
    p-cymene 400.77
    epichlorohydrin 2678.04
    1,1,1-trichloroethane 1904.29
    2-aminoethanol 1160.62
    morpholine-4-carbaldehyde 1487.92
    sulfolane 2009.25
    2,2,4-trimethylpentane 152.83
    2-methyltetrahydrofuran 3966.74
    n-hexyl acetate 1146.71
    isooctane 156.06
    2-(2-butoxyethoxy)ethanol 899.26
    sec-butyl acetate 620.12
    tert-butyl acetate 755.69
    decalin 249.56
    glycerin 661.45
    diglyme 1928.89
    acrylic acid 1136.93
    isopropyl myristate 352.23
    n-butyric acid 3179.89
    acetyl acetate 913.09
    di(2-ethylhexyl) phthalate 238.48
    ethyl propionate 886.6
    nitromethane 2572.86
    1,2-diethoxyethane 2227.34
    benzonitrile 901.91
    trioctyl phosphate 239.68
    1-bromopropane 2770.32
    gamma-valerolactone 2945.98
    n-decanol 417.27
    triethyl phosphate 394.41
    4-methyl-2-pentanol 648.64
    propionitrile 2121.99
    vinylene carbonate 1218.92
    1,1,2-trichlorotrifluoroethane 1347.31
    DMS 520.55
    cumene 191.86
    2-octanol 520.67
    2-hexanone 1426.75
    octyl acetate 451.23
    limonene 889.16
    1,2-dimethoxyethane 2455.82
    ethyl orthosilicate 424.04
    tributyl phosphate 323.88
    diacetone alcohol 790.26
    N,N-dimethylaniline 287.82
    acrylonitrile 1757.9
    aniline 805.64
    1,3-propanediol 1740.68
    bromobenzene 1009.07
    dibromomethane 3888.73
    1,1,2,2-tetrachloroethane 2315.75
    2-methyl-cyclohexyl acetate 754.0
    tetrabutyl urea 411.19
    diisobutyl methanol 802.37
    2-phenylethanol 747.69
    styrene 496.24
    dioctyl adipate 465.33
    dimethyl sulfate 332.95
    ethyl butyrate 1930.0
    methyl lactate 414.37
    butyl lactate 597.8
    diethyl carbonate 887.67
    propanediol butyl ether 757.72
    triethyl orthoformate 1062.71
    p-tert-butyltoluene 375.36
    methyl 4-tert-butylbenzoate 341.85
    morpholine 4360.03
    tert-butylamine 1609.41
    n-dodecanol 314.48
    dimethoxymethane 1453.34
    ethylene carbonate 1203.3
    cyrene 318.28
    2-ethoxyethyl acetate 1004.73
    2-ethylhexyl acetate 1523.21
    1,2,4-trichlorobenzene 626.69
    4-methylpyridine 1751.16
    dibutyl ether 1558.55
    2,6-dimethyl-4-heptanol 802.37
    DEF 1653.61
    dimethyl isosorbide 842.49
    tetrachloroethylene 1790.55
    eugenol 369.98
    triacetin 559.76
    span 80 713.76
    1,4-butanediol 511.54
    1,1-dichloroethane 2558.41
    2-methyl-1-pentanol 997.77
    methyl formate 913.32
    2-methyl-1-butanol 1613.12
    n-decane 247.4
    butyronitrile 3230.19
    3,7-dimethyl-1-octanol 653.36
    1-chlorooctane 582.69
    1-chlorotetradecane 189.81
    n-nonane 311.33
    undecane 157.3
    tert-butylcyclohexane 217.38
    cyclooctane 446.98
    cyclopentanol 2414.34
    tetrahydropyran 5536.41
    tert-amyl methyl ether 866.06
    2,5,8-trioxanonane 980.76
    1-hexene 2182.13
    2-isopropoxyethanol 763.54
    2,2,2-trifluoroethanol 357.45
    methyl butyrate 1414.54

    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