Non-2-ynoic acid propyl ester

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  • Identifiers

    Molecular formula
    C12H20O2

    SMILES
    CCCCCCC#CC(=O)OCCC

  • Odor profile

    Fragrance
    Green 84.9%
    Violet 62.21%
    Floral 57.48%
    Waxy 49.91%
    Leafy 45.75%
    Oily 37.47%
    Fatty 35.93%
    Melon 35.44%
    Cucumber 33.43%
    Sweet 31.83%

     

    Flavor
    Fruity 28.0%
    Herbal 26.76%
    Bland 26.69%
    Bitter 23.18%
    Mild 22.02%
    Odorless 21.87%
    Oily 20.17%
    Parsley 20.01%
    Slightly waxy 19.36%
    Lovage 19.33%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    6.56 (neutral)

    Molecular weight
    196.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    248°C

    Flash point

    • 112.34 ˚C est.

  • Synonyms

    • Non-2-ynoic acid propyl ester
    • Hexylpropinsaurepropylester

  • Applications

    Non-2-ynoic acid propyl ester can serve as an intermediate in organic synthesis, enabling the introduction of alkyne functionality into downstream compounds for the preparation of pharmaceuticals and agrochemicals. It can act as a functional monomer or building block in specialty polymers and copolymers, including alkyne-containing polyesters or polyacrylates. In coatings, inks, and adhesives, it may be used as a crosslinking component or reactive diluent, contributing to UV- or heat-curable systems. It also serves as a precursor for the preparation of more complex alkyne-containing compounds in R&D and production settings. Additionally, in some formulations it may be evaluated as a solvent or formulation intermediate in chemical manufacturing, subject to applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24481.56
    methanol 29649.9
    isopropanol 14966.97
    water 0.57
    ethyl acetate 21090.7
    n-propanol 15074.92
    acetone 39431.55
    n-butanol 13254.1
    acetonitrile 21724.79
    DMF 34577.33
    toluene 4739.06
    isobutanol 10489.75
    1,4-dioxane 13231.53
    methyl acetate 13698.8
    THF 19151.52
    2-butanone 20444.97
    n-pentanol 7450.93
    sec-butanol 10861.2
    n-hexane 1724.83
    ethylene glycol 2440.45
    NMP 14244.09
    cyclohexane 2493.38
    DMSO 35100.7
    n-butyl acetate 9932.65
    n-octanol 1797.37
    chloroform 19745.02
    n-propyl acetate 9663.84
    acetic acid 13176.54
    dichloromethane 24253.44
    cyclohexanone 23438.73
    propylene glycol 3413.1
    isopropyl acetate 10005.89
    DMAc 12693.67
    2-ethoxyethanol 8049.63
    isopentanol 9131.28
    n-heptane 442.58
    ethyl formate 9561.53
    1,2-dichloroethane 22650.71
    n-hexanol 5865.32
    2-methoxyethanol 18571.71
    isobutyl acetate 3820.96
    tetrachloromethane 2526.37
    n-pentyl acetate 4627.54
    transcutol 19693.6
    n-heptanol 1707.21
    ethylbenzene 1977.04
    MIBK 6928.09
    2-propoxyethanol 7974.41
    tert-butanol 12258.15
    MTBE 11342.25
    2-butoxyethanol 3359.71
    propionic acid 9065.63
    o-xylene 1939.23
    formic acid 3832.05
    diethyl ether 16203.34
    m-xylene 2567.81
    p-xylene 2357.03
    chlorobenzene 6480.97
    dimethyl carbonate 3544.01
    n-octane 188.05
    formamide 8459.26
    cyclopentanone 20897.24
    2-pentanone 20660.36
    anisole 4131.08
    cyclopentyl methyl ether 11342.29
    gamma-butyrolactone 18133.26
    1-methoxy-2-propanol 12706.46
    pyridine 15004.99
    3-pentanone 10839.23
    furfural 11496.73
    n-dodecane 114.71
    diethylene glycol 5097.78
    diisopropyl ether 3171.48
    tert-amyl alcohol 8863.46
    acetylacetone 15941.17
    n-hexadecane 138.78
    acetophenone 3955.56
    methyl propionate 12671.81
    isopentyl acetate 6612.52
    trichloroethylene 32861.96
    n-nonanol 1416.26
    cyclohexanol 9401.96
    benzyl alcohol 3410.5
    2-ethylhexanol 2614.8
    isooctanol 1359.15
    dipropyl ether 3978.68
    1,2-dichlorobenzene 5017.08
    ethyl lactate 2144.19
    propylene carbonate 7733.16
    n-methylformamide 17734.47
    2-pentanol 8801.47
    n-pentane 1356.67
    1-propoxy-2-propanol 5759.56
    1-methoxy-2-propyl acetate 6343.42
    2-(2-methoxypropoxy) propanol 2228.43
    mesitylene 1382.65
    ε-caprolactone 13574.89
    p-cymene 799.89
    epichlorohydrin 20249.49
    1,1,1-trichloroethane 13620.39
    2-aminoethanol 5887.01
    morpholine-4-carbaldehyde 11233.41
    sulfolane 17185.29
    2,2,4-trimethylpentane 361.69
    2-methyltetrahydrofuran 14920.09
    n-hexyl acetate 5552.68
    isooctane 343.98
    2-(2-butoxyethoxy)ethanol 4212.93
    sec-butyl acetate 4817.55
    tert-butyl acetate 8069.62
    decalin 633.7
    glycerin 3296.28
    diglyme 8693.92
    acrylic acid 6519.29
    isopropyl myristate 1333.14
    n-butyric acid 16405.64
    acetyl acetate 7646.47
    di(2-ethylhexyl) phthalate 946.67
    ethyl propionate 7209.81
    nitromethane 30489.14
    1,2-diethoxyethane 7667.11
    benzonitrile 5611.77
    trioctyl phosphate 807.34
    1-bromopropane 12985.37
    gamma-valerolactone 20094.33
    n-decanol 909.32
    triethyl phosphate 1123.68
    4-methyl-2-pentanol 2958.04
    propionitrile 12409.29
    vinylene carbonate 6975.96
    1,1,2-trichlorotrifluoroethane 11273.53
    DMS 3779.86
    cumene 1021.68
    2-octanol 1414.43
    2-hexanone 8934.98
    octyl acetate 1774.43
    limonene 1605.9
    1,2-dimethoxyethane 13533.19
    ethyl orthosilicate 1157.6
    tributyl phosphate 1223.48
    diacetone alcohol 7436.1
    N,N-dimethylaniline 2228.28
    acrylonitrile 15221.53
    aniline 5783.25
    1,3-propanediol 9021.5
    bromobenzene 7286.09
    dibromomethane 16801.99
    1,1,2,2-tetrachloroethane 23113.09
    2-methyl-cyclohexyl acetate 2276.03
    tetrabutyl urea 1682.42
    diisobutyl methanol 1281.7
    2-phenylethanol 2788.54
    styrene 3298.88
    dioctyl adipate 1778.0
    dimethyl sulfate 4866.14
    ethyl butyrate 4836.14
    methyl lactate 3723.98
    butyl lactate 3016.42
    diethyl carbonate 2415.31
    propanediol butyl ether 3675.71
    triethyl orthoformate 2258.73
    p-tert-butyltoluene 759.24
    methyl 4-tert-butylbenzoate 1966.36
    morpholine 20871.67
    tert-butylamine 7200.09
    n-dodecanol 648.64
    dimethoxymethane 13084.59
    ethylene carbonate 6278.19
    cyrene 1824.75
    2-ethoxyethyl acetate 5670.18
    2-ethylhexyl acetate 4521.89
    1,2,4-trichlorobenzene 5041.84
    4-methylpyridine 14650.87
    dibutyl ether 3641.17
    2,6-dimethyl-4-heptanol 1281.7
    DEF 18841.08
    dimethyl isosorbide 3626.41
    tetrachloroethylene 13687.59
    eugenol 2215.96
    triacetin 3464.12
    span 80 2348.73
    1,4-butanediol 2905.32
    1,1-dichloroethane 19664.62
    2-methyl-1-pentanol 5217.56
    methyl formate 10164.39
    2-methyl-1-butanol 8567.71
    n-decane 226.74
    butyronitrile 15482.8
    3,7-dimethyl-1-octanol 1812.25
    1-chlorooctane 1423.23
    1-chlorotetradecane 405.2
    n-nonane 256.19
    undecane 152.74
    tert-butylcyclohexane 529.06
    cyclooctane 516.13
    cyclopentanol 8868.5
    tetrahydropyran 20514.84
    tert-amyl methyl ether 6341.13
    2,5,8-trioxanonane 4299.75
    1-hexene 6573.93
    2-isopropoxyethanol 4597.08
    2,2,2-trifluoroethanol 2683.72
    methyl butyrate 11529.71

    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