Ethyl hept-2-ynoate

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  • Identifiers

    CAS number
    16930-95-3

    Molecular formula
    C9H14O2

    SMILES
    CCCCC#CC(=O)OCC

  • Odor profile

    Fragrance
    Green 77.63%
    Violet 54.54%
    Floral 48.91%
    Leafy 43.7%
    Fruity 40.61%
    Waxy 40.53%
    Sweet 32.45%
    Vegetable 32.37%
    Oily 31.93%
    Melon 30.64%

     

    Flavor
    Fruity 48.65%
    Bitter 27.24%
    Mild 21.07%
    Bland 20.96%
    Odorless 20.31%
    Parsley 19.91%
    Pear skin 19.46%
    Heather 19.44%
    Broom 19.38%
    Cut privet 19.38%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    6.58 (neutral)

    Molecular weight
    154.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    197°C

    Flash point

    • 79.14 ˚C est.

  • Synonyms

    • Ethyl hept-2-ynoate
    • Ethyl 2-heptynoate
    • 16930-95-3
    • 2-Heptynoic acid, ethyl ester
    • NSC-190963
    • EINECS 240-996-6
    • AI3-33391
    • H59KJ98LCC
    • hept-2-ynoic acid ethyl ester
    • SCHEMBL1088906
    • DTXSID80168692
    • NSC190963
    • AKOS006230610
    • AS-57230
    • DA-26184
    • CS-0297333
    • NS00025553
    • EN300-786973
    • G67216

  • Applications

    Ethyl hept-2-ynoate (CAS 16930-95-3) is primarily used as a synthetic intermediate in organic manufacturing; it serves as a building block for alkynyl-containing compounds in pharmaceutical and agrochemical synthesis; in polymers/plastics it can function as a functionalized alkyne ester or a precursor for crosslinking, and in coatings/inks formulations it is employed as a reactive intermediate for specialty systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8613.02
    methanol 11310.59
    isopropanol 5240.98
    water 1.69
    ethyl acetate 7356.66
    n-propanol 5558.75
    acetone 15437.18
    n-butanol 5236.93
    acetonitrile 9384.37
    DMF 23751.26
    toluene 2171.35
    isobutanol 3650.57
    1,4-dioxane 6195.38
    methyl acetate 5841.05
    THF 8811.96
    2-butanone 7631.34
    n-pentanol 2766.34
    sec-butanol 4124.8
    n-hexane 629.85
    ethylene glycol 1853.89
    NMP 12073.66
    cyclohexane 1100.97
    DMSO 22527.69
    n-butyl acetate 3805.04
    n-octanol 974.51
    chloroform 11714.77
    n-propyl acetate 2936.1
    acetic acid 9758.11
    dichloromethane 13694.32
    cyclohexanone 10763.56
    propylene glycol 2250.73
    isopropyl acetate 3076.02
    DMAc 7959.95
    2-ethoxyethanol 3157.6
    isopentanol 3464.98
    n-heptane 205.25
    ethyl formate 4556.31
    1,2-dichloroethane 11080.53
    n-hexanol 2588.32
    2-methoxyethanol 8657.01
    isobutyl acetate 1304.72
    tetrachloromethane 1322.88
    n-pentyl acetate 1806.93
    transcutol 9500.18
    n-heptanol 777.43
    ethylbenzene 986.58
    MIBK 2477.47
    2-propoxyethanol 3438.24
    tert-butanol 4546.16
    MTBE 3221.84
    2-butoxyethanol 1578.56
    propionic acid 5396.66
    o-xylene 1052.61
    formic acid 3084.27
    diethyl ether 4464.0
    m-xylene 1288.41
    p-xylene 1200.81
    chlorobenzene 3981.25
    dimethyl carbonate 2297.41
    n-octane 91.12
    formamide 5989.04
    cyclopentanone 11156.42
    2-pentanone 7075.89
    anisole 2335.53
    cyclopentyl methyl ether 4642.08
    gamma-butyrolactone 10953.67
    1-methoxy-2-propanol 5796.09
    pyridine 8821.44
    3-pentanone 4373.32
    furfural 8153.13
    n-dodecane 66.78
    diethylene glycol 2831.25
    diisopropyl ether 924.64
    tert-amyl alcohol 3471.49
    acetylacetone 6976.05
    n-hexadecane 81.54
    acetophenone 2221.86
    methyl propionate 5747.75
    isopentyl acetate 2496.49
    trichloroethylene 19689.2
    n-nonanol 756.8
    cyclohexanol 4504.94
    benzyl alcohol 1991.75
    2-ethylhexanol 1171.32
    isooctanol 588.53
    dipropyl ether 1392.52
    1,2-dichlorobenzene 3276.06
    ethyl lactate 1138.33
    propylene carbonate 4911.49
    n-methylformamide 10436.47
    2-pentanol 3109.97
    n-pentane 562.63
    1-propoxy-2-propanol 2481.84
    1-methoxy-2-propyl acetate 2691.13
    2-(2-methoxypropoxy) propanol 1385.58
    mesitylene 722.24
    ε-caprolactone 6436.24
    p-cymene 450.63
    epichlorohydrin 11009.68
    1,1,1-trichloroethane 6958.09
    2-aminoethanol 3223.87
    morpholine-4-carbaldehyde 7670.81
    sulfolane 12611.27
    2,2,4-trimethylpentane 170.15
    2-methyltetrahydrofuran 6294.71
    n-hexyl acetate 2528.13
    isooctane 149.85
    2-(2-butoxyethoxy)ethanol 2429.48
    sec-butyl acetate 1465.52
    tert-butyl acetate 2962.15
    decalin 300.89
    glycerin 2577.91
    diglyme 4546.59
    acrylic acid 5211.39
    isopropyl myristate 682.11
    n-butyric acid 7938.24
    acetyl acetate 3592.02
    di(2-ethylhexyl) phthalate 608.64
    ethyl propionate 2514.63
    nitromethane 18368.42
    1,2-diethoxyethane 2784.79
    benzonitrile 3357.82
    trioctyl phosphate 504.42
    1-bromopropane 5161.83
    gamma-valerolactone 11343.55
    n-decanol 517.43
    triethyl phosphate 628.5
    4-methyl-2-pentanol 1159.29
    propionitrile 5190.55
    vinylene carbonate 4875.79
    1,1,2-trichlorotrifluoroethane 7388.71
    DMS 2247.49
    cumene 523.97
    2-octanol 625.59
    2-hexanone 3113.44
    octyl acetate 959.4
    limonene 852.58
    1,2-dimethoxyethane 5650.17
    ethyl orthosilicate 581.24
    tributyl phosphate 742.13
    diacetone alcohol 3336.72
    N,N-dimethylaniline 1314.14
    acrylonitrile 7861.34
    aniline 3216.34
    1,3-propanediol 4856.67
    bromobenzene 4381.1
    dibromomethane 8754.4
    1,1,2,2-tetrachloroethane 13587.69
    2-methyl-cyclohexyl acetate 1077.99
    tetrabutyl urea 1009.59
    diisobutyl methanol 606.2
    2-phenylethanol 1575.12
    styrene 1614.28
    dioctyl adipate 1037.24
    dimethyl sulfate 3797.19
    ethyl butyrate 1885.57
    methyl lactate 2376.25
    butyl lactate 1470.78
    diethyl carbonate 1134.74
    propanediol butyl ether 2150.18
    triethyl orthoformate 1007.05
    p-tert-butyltoluene 431.22
    methyl 4-tert-butylbenzoate 1253.51
    morpholine 9471.26
    tert-butylamine 2768.48
    n-dodecanol 376.08
    dimethoxymethane 6366.27
    ethylene carbonate 3808.53
    cyrene 1290.54
    2-ethoxyethyl acetate 2408.43
    2-ethylhexyl acetate 1827.62
    1,2,4-trichlorobenzene 3469.05
    4-methylpyridine 8049.3
    dibutyl ether 1430.41
    2,6-dimethyl-4-heptanol 606.2
    DEF 8911.19
    dimethyl isosorbide 2173.29
    tetrachloroethylene 7772.53
    eugenol 1449.97
    triacetin 1969.71
    span 80 1517.08
    1,4-butanediol 1480.47
    1,1-dichloroethane 8782.77
    2-methyl-1-pentanol 2014.07
    methyl formate 6473.79
    2-methyl-1-butanol 3347.52
    n-decane 121.5
    butyronitrile 6115.52
    3,7-dimethyl-1-octanol 922.48
    1-chlorooctane 708.32
    1-chlorotetradecane 227.99
    n-nonane 132.71
    undecane 86.95
    tert-butylcyclohexane 242.88
    cyclooctane 251.53
    cyclopentanol 4383.79
    tetrahydropyran 7894.54
    tert-amyl methyl ether 2175.46
    2,5,8-trioxanonane 2471.66
    1-hexene 2192.51
    2-isopropoxyethanol 1758.76
    2,2,2-trifluoroethanol 2082.3
    methyl butyrate 3997.53

    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