Methyl oct-7-ynoate

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  • Identifiers

    CAS number
    18458-50-9

    Molecular formula
    C9H14O2

    SMILES
    COC(=O)CCCCCC#C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 67.59%
    Fruity 63.16%
    Green 60.85%
    Waxy 54.06%
    Sweet 49.74%
    Fatty 45.01%
    Fresh 44.63%
    Citrus 36.82%
    Oily 33.2%
    Melon 33.18%

     

    Flavor
    Fruity 64.37%
    Floral 36.45%
    Tropical 30.97%
    Oily 26.36%
    Waxy 26.08%
    Mild 21.48%
    Pineapple 20.45%
    Berry 20.15%
    Pulpy 19.79%
    Pear skin 19.65%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.08 (neutral)

    Molecular weight
    154.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    200°C

    Flash point

    • 72.79 ˚C est.

  • Synonyms

    • methyl oct-7-ynoate
    • 7-Octynoic acid methyl ester
    • 18458-50-9
    • Methyl 7-octynoate
    • 7-Octynoic acid, methyl ester
    • SCHEMBL3260470
    • AT21753
    • EN300-99430
    • 977-330-5

  • Applications

    Methyl oct-7-ynoate (CAS 18458-50-9) is primarily used as an organic synthesis intermediate, providing an alkyne functionality for further transformations (for example, Sonogashira couplings and CuAAC click chemistry) to access alkynyl-containing building blocks and target molecules. It also serves as a precursor in polymer chemistry, where the alkynyl ester can be incorporated into specialty polymers or used as a functional monomer or crosslinking site. In pharmaceutical and agrochemical research, it is commonly evaluated as a synthetic building block for preparing more complex alkynyl compounds. In coatings, inks, and adhesives, the ester can act as a reactive alkyne-bearing component that participates in post-polymerization modification or crosslinking, enabling formulation-level property tuning. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2023.23
    methanol 3717.95
    isopropanol 1040.4
    water 8.83
    ethyl acetate 806.71
    n-propanol 1089.53
    acetone 1327.22
    n-butanol 823.01
    acetonitrile 1234.4
    DMF 1570.17
    toluene 146.01
    isobutanol 620.83
    1,4-dioxane 1358.68
    methyl acetate 719.45
    THF 1087.8
    2-butanone 669.81
    n-pentanol 528.22
    sec-butanol 633.29
    n-hexane 32.1
    ethylene glycol 753.98
    NMP 782.8
    cyclohexane 62.32
    DMSO 1898.96
    n-butyl acetate 366.87
    n-octanol 161.49
    chloroform 1543.71
    n-propyl acetate 424.67
    acetic acid 2185.43
    dichloromethane 1622.75
    cyclohexanone 872.67
    propylene glycol 573.81
    isopropyl acetate 347.59
    DMAc 819.82
    2-ethoxyethanol 932.07
    isopentanol 503.81
    n-heptane 21.57
    ethyl formate 652.79
    1,2-dichloroethane 851.79
    n-hexanol 367.03
    2-methoxyethanol 1825.18
    isobutyl acetate 230.0
    tetrachloromethane 176.55
    n-pentyl acetate 230.76
    transcutol 1943.78
    n-heptanol 147.14
    ethylbenzene 82.47
    MIBK 268.61
    2-propoxyethanol 645.15
    tert-butanol 928.15
    MTBE 387.35
    2-butoxyethanol 357.88
    propionic acid 1012.97
    o-xylene 97.75
    formic acid 1446.56
    diethyl ether 576.65
    m-xylene 101.84
    p-xylene 120.15
    chlorobenzene 280.18
    dimethyl carbonate 185.19
    n-octane 10.86
    formamide 1631.73
    cyclopentanone 885.65
    2-pentanone 560.6
    anisole 266.21
    cyclopentyl methyl ether 404.75
    gamma-butyrolactone 1073.66
    1-methoxy-2-propanol 934.63
    pyridine 755.95
    3-pentanone 329.9
    furfural 981.02
    n-dodecane 11.44
    diethylene glycol 725.88
    diisopropyl ether 94.49
    tert-amyl alcohol 571.9
    acetylacetone 595.5
    n-hexadecane 12.61
    acetophenone 267.4
    methyl propionate 492.95
    isopentyl acetate 280.97
    trichloroethylene 1479.02
    n-nonanol 133.46
    cyclohexanol 552.32
    benzyl alcohol 301.89
    2-ethylhexanol 160.19
    isooctanol 122.81
    dipropyl ether 176.09
    1,2-dichlorobenzene 250.7
    ethyl lactate 218.53
    propylene carbonate 535.2
    n-methylformamide 1296.19
    2-pentanol 399.56
    n-pentane 31.92
    1-propoxy-2-propanol 399.04
    1-methoxy-2-propyl acetate 321.12
    2-(2-methoxypropoxy) propanol 303.8
    mesitylene 68.75
    ε-caprolactone 673.09
    p-cymene 58.54
    epichlorohydrin 1005.68
    1,1,1-trichloroethane 579.96
    2-aminoethanol 1044.07
    morpholine-4-carbaldehyde 910.44
    sulfolane 990.18
    2,2,4-trimethylpentane 18.1
    2-methyltetrahydrofuran 727.25
    n-hexyl acetate 315.17
    isooctane 14.05
    2-(2-butoxyethoxy)ethanol 493.77
    sec-butyl acetate 228.32
    tert-butyl acetate 335.44
    decalin 26.54
    glycerin 803.35
    diglyme 917.93
    acrylic acid 877.42
    isopropyl myristate 95.41
    n-butyric acid 1188.46
    acetyl acetate 465.66
    di(2-ethylhexyl) phthalate 113.38
    ethyl propionate 308.54
    nitromethane 2672.27
    1,2-diethoxyethane 442.44
    benzonitrile 378.88
    trioctyl phosphate 83.62
    1-bromopropane 401.63
    gamma-valerolactone 1173.62
    n-decanol 93.77
    triethyl phosphate 111.5
    4-methyl-2-pentanol 174.22
    propionitrile 688.03
    vinylene carbonate 573.71
    1,1,2-trichlorotrifluoroethane 945.46
    DMS 251.88
    cumene 62.14
    2-octanol 104.63
    2-hexanone 356.52
    octyl acetate 131.28
    limonene 90.77
    1,2-dimethoxyethane 1106.22
    ethyl orthosilicate 109.7
    tributyl phosphate 109.21
    diacetone alcohol 429.92
    N,N-dimethylaniline 167.7
    acrylonitrile 887.36
    aniline 316.13
    1,3-propanediol 1190.58
    bromobenzene 259.29
    dibromomethane 926.15
    1,1,2,2-tetrachloroethane 1088.94
    2-methyl-cyclohexyl acetate 170.94
    tetrabutyl urea 144.58
    diisobutyl methanol 99.26
    2-phenylethanol 211.3
    styrene 118.97
    dioctyl adipate 162.89
    dimethyl sulfate 302.68
    ethyl butyrate 256.99
    methyl lactate 308.65
    butyl lactate 224.5
    diethyl carbonate 182.39
    propanediol butyl ether 410.74
    triethyl orthoformate 169.06
    p-tert-butyltoluene 55.16
    methyl 4-tert-butylbenzoate 218.28
    morpholine 1539.48
    tert-butylamine 443.15
    n-dodecanol 71.34
    dimethoxymethane 644.54
    ethylene carbonate 476.36
    cyrene 290.76
    2-ethoxyethyl acetate 376.63
    2-ethylhexyl acetate 197.37
    1,2,4-trichlorobenzene 291.42
    4-methylpyridine 575.77
    dibutyl ether 167.08
    2,6-dimethyl-4-heptanol 99.26
    DEF 623.62
    dimethyl isosorbide 396.34
    tetrachloroethylene 801.07
    eugenol 258.83
    triacetin 335.65
    span 80 269.41
    1,4-butanediol 446.0
    1,1-dichloroethane 822.22
    2-methyl-1-pentanol 346.78
    methyl formate 814.97
    2-methyl-1-butanol 459.73
    n-decane 18.09
    butyronitrile 720.67
    3,7-dimethyl-1-octanol 141.69
    1-chlorooctane 82.59
    1-chlorotetradecane 34.17
    n-nonane 17.04
    undecane 13.85
    tert-butylcyclohexane 25.47
    cyclooctane 15.08
    cyclopentanol 596.3
    tetrahydropyran 972.51
    tert-amyl methyl ether 250.99
    2,5,8-trioxanonane 568.62
    1-hexene 143.97
    2-isopropoxyethanol 481.2
    2,2,2-trifluoroethanol 577.89
    methyl butyrate 470.93

    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