Propan-2-yl oct-2-ynoate

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  • Identifiers

    CAS number
    74714-07-1

    Molecular formula
    C11H18O2

    SMILES
    CCCCCC#CC(=O)OC(C)C

  • Odor profile

    Fragrance
    Green 79.79%
    Violet 52.67%
    Leafy 40.83%
    Floral 39.88%
    Waxy 37.87%
    Oily 33.24%
    Fatty 32.46%
    Fruity 30.93%
    Vegetable 30.07%
    Herbal 30.06%

     

    Flavor
    Bitter 32.26%
    Fruity 27.97%
    Bland 24.65%
    Herbal 23.04%
    Mild 21.3%
    Odorless 21.28%
    Parsley 19.42%
    Cedarleaf 19.19%
    Heather 19.11%
    Broom 18.91%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    6.28 (neutral)

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    218°C

    Flash point

    • 94.36 ˚C est.

  • Synonyms

    • propan-2-yl oct-2-ynoate
    • 74714-07-1
    • DTXSID80307387
    • oct-2-ynoic acid isopropyl ester
    • NSC190954
    • SCHEMBL1088584
    • DTXCID50258514
    • NSC-190954

  • Applications

    Propan-2-yl oct-2-ynoate (CAS 74714-07-1) is mainly used as an intermediate in organic synthesis, particularly for preparing alkynyl-functional building blocks for synthetic sequences; it is also considered a monomer or crosslinking agent for polymer and coating systems with alkyne functionality, especially in UV-curable coatings and composite materials; given the alkyne group, it can participate in click-chemistry modifications to attach functionality on surfaces or polymer chains; it may be employed as a specialty solvent or solvent component in process development; in some cases it may serve as an intermediate in pharmaceutical or agrochemical synthesis, depending on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10483.52
    methanol 11531.28
    isopropanol 6742.98
    water 1.36
    ethyl acetate 6096.8
    n-propanol 6294.09
    acetone 14290.8
    n-butanol 6105.38
    acetonitrile 6855.56
    DMF 15690.21
    toluene 1822.11
    isobutanol 4414.68
    1,4-dioxane 6263.73
    methyl acetate 4334.05
    THF 10588.27
    2-butanone 6639.38
    n-pentanol 3391.31
    sec-butanol 4857.87
    n-hexane 1032.4
    ethylene glycol 1680.66
    NMP 7996.01
    cyclohexane 1382.41
    DMSO 14945.98
    n-butyl acetate 3891.67
    n-octanol 1165.68
    chloroform 9920.83
    n-propyl acetate 2788.62
    acetic acid 8529.62
    dichloromethane 9763.97
    cyclohexanone 10332.44
    propylene glycol 2452.19
    isopropyl acetate 3187.64
    DMAc 6075.82
    2-ethoxyethanol 3110.41
    isopentanol 4247.21
    n-heptane 309.66
    ethyl formate 3383.07
    1,2-dichloroethane 8206.8
    n-hexanol 3516.03
    2-methoxyethanol 8085.64
    isobutyl acetate 1358.51
    tetrachloromethane 1148.51
    n-pentyl acetate 1709.13
    transcutol 9375.84
    n-heptanol 957.99
    ethylbenzene 842.86
    MIBK 2789.1
    2-propoxyethanol 4272.97
    tert-butanol 5855.57
    MTBE 3770.61
    2-butoxyethanol 1588.0
    propionic acid 4148.41
    o-xylene 853.54
    formic acid 2327.17
    diethyl ether 5043.63
    m-xylene 1159.61
    p-xylene 1074.98
    chlorobenzene 2884.39
    dimethyl carbonate 1531.34
    n-octane 118.69
    formamide 3655.25
    cyclopentanone 9444.89
    2-pentanone 7112.91
    anisole 1829.63
    cyclopentyl methyl ether 5065.75
    gamma-butyrolactone 8464.92
    1-methoxy-2-propanol 6098.45
    pyridine 6080.61
    3-pentanone 3750.75
    furfural 5757.92
    n-dodecane 80.8
    diethylene glycol 2976.34
    diisopropyl ether 1274.85
    tert-amyl alcohol 4090.85
    acetylacetone 6309.89
    n-hexadecane 97.41
    acetophenone 1647.3
    methyl propionate 4186.2
    isopentyl acetate 2723.26
    trichloroethylene 13466.21
    n-nonanol 913.65
    cyclohexanol 5166.73
    benzyl alcohol 1654.66
    2-ethylhexanol 1472.73
    isooctanol 731.69
    dipropyl ether 1743.01
    1,2-dichlorobenzene 2277.41
    ethyl lactate 1072.48
    propylene carbonate 4092.78
    n-methylformamide 6347.28
    2-pentanol 3872.19
    n-pentane 755.87
    1-propoxy-2-propanol 3059.11
    1-methoxy-2-propyl acetate 2808.01
    2-(2-methoxypropoxy) propanol 1477.74
    mesitylene 701.65
    ε-caprolactone 5763.05
    p-cymene 438.24
    epichlorohydrin 8866.92
    1,1,1-trichloroethane 5780.86
    2-aminoethanol 3316.57
    morpholine-4-carbaldehyde 6007.19
    sulfolane 9677.18
    2,2,4-trimethylpentane 211.88
    2-methyltetrahydrofuran 6977.16
    n-hexyl acetate 2701.02
    isooctane 198.82
    2-(2-butoxyethoxy)ethanol 2499.74
    sec-butyl acetate 1568.69
    tert-butyl acetate 3315.92
    decalin 375.35
    glycerin 2339.71
    diglyme 4277.32
    acrylic acid 3562.98
    isopropyl myristate 762.82
    n-butyric acid 7091.19
    acetyl acetate 3074.2
    di(2-ethylhexyl) phthalate 639.81
    ethyl propionate 2184.27
    nitromethane 12197.35
    1,2-diethoxyethane 2864.36
    benzonitrile 2432.54
    trioctyl phosphate 541.21
    1-bromopropane 4481.93
    gamma-valerolactone 9853.43
    n-decanol 616.43
    triethyl phosphate 611.27
    4-methyl-2-pentanol 1464.51
    propionitrile 4216.71
    vinylene carbonate 3572.0
    1,1,2-trichlorotrifluoroethane 5858.41
    DMS 1843.93
    cumene 518.06
    2-octanol 775.81
    2-hexanone 3230.29
    octyl acetate 1048.21
    limonene 919.6
    1,2-dimethoxyethane 5722.21
    ethyl orthosilicate 606.74
    tributyl phosphate 787.71
    diacetone alcohol 3722.46
    N,N-dimethylaniline 1104.84
    acrylonitrile 5053.56
    aniline 2644.16
    1,3-propanediol 4749.78
    bromobenzene 3156.86
    dibromomethane 6689.73
    1,1,2,2-tetrachloroethane 10383.24
    2-methyl-cyclohexyl acetate 1226.8
    tetrabutyl urea 1006.17
    diisobutyl methanol 732.5
    2-phenylethanol 1499.5
    styrene 1263.79
    dioctyl adipate 1103.07
    dimethyl sulfate 2335.47
    ethyl butyrate 1871.81
    methyl lactate 1944.77
    butyl lactate 1468.34
    diethyl carbonate 1090.16
    propanediol butyl ether 2195.55
    triethyl orthoformate 1040.57
    p-tert-butyltoluene 433.58
    methyl 4-tert-butylbenzoate 1163.59
    morpholine 9667.52
    tert-butylamine 3552.21
    n-dodecanol 448.52
    dimethoxymethane 5412.37
    ethylene carbonate 3115.37
    cyrene 1229.98
    2-ethoxyethyl acetate 2167.63
    2-ethylhexyl acetate 1913.84
    1,2,4-trichlorobenzene 2522.18
    4-methylpyridine 6021.29
    dibutyl ether 1698.04
    2,6-dimethyl-4-heptanol 732.5
    DEF 6592.89
    dimethyl isosorbide 2310.8
    tetrachloroethylene 5814.36
    eugenol 1256.89
    triacetin 1969.4
    span 80 1600.35
    1,4-butanediol 1491.54
    1,1-dichloroethane 7603.2
    2-methyl-1-pentanol 2484.03
    methyl formate 3923.5
    2-methyl-1-butanol 3839.3
    n-decane 153.26
    butyronitrile 5707.87
    3,7-dimethyl-1-octanol 1129.68
    1-chlorooctane 816.84
    1-chlorotetradecane 261.9
    n-nonane 169.68
    undecane 106.45
    tert-butylcyclohexane 317.02
    cyclooctane 325.3
    cyclopentanol 4765.58
    tetrahydropyran 9031.6
    tert-amyl methyl ether 2525.01
    2,5,8-trioxanonane 2507.72
    1-hexene 2918.86
    2-isopropoxyethanol 1878.21
    2,2,2-trifluoroethanol 1674.39
    methyl butyrate 3534.6

    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