2-Octynoic acid, 3-methylbutyl ester

Overview IFRA Request a quote

  • Identifiers

    CAS number
    68555-60-2

    Molecular formula
    C13H22O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 84.08%
    Violet 55.36%
    Floral 46.01%
    Leafy 43.6%
    Sweet 40.75%
    Waxy 38.43%
    Oily 38.04%
    Herbal 31.67%
    Fatty 28.2%
    Vegetable 27.26%

     

    Flavor
    Herbal 30.41%
    Bitter 27.45%
    Bland 26.87%
    Mild 21.94%
    Fruity 21.2%
    Odorless 20.53%
    Parsley 19.82%
    Cedarleaf 19.7%
    Carrot 19.33%
    Heather 19.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    6.42 (neutral)

    Molecular weight
    210.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    263°C

    Flash point

    • 112.68 ˚C est.

  • Synonyms

    • Isoamyl 2-octynoate
    • 68555-60-2
    • 3-Methylbutyl oct-2-ynoate
    • Isoamyl heptine carbonate
    • 2-Octynoic Acid Isoamyl Ester
    • 2-Octynoic acid, 3-methylbutyl ester
    • isopentyl oct-2-ynoate
    • Isoamyl 2-Octynoate ,
    • EINECS 271-436-9
    • DTXSID7071654
    • Isopentyl 2-Octynoate
    • DTXCID7046124
    • 2-Octynoic Acid Isopentyl Ester
    • AKOS015837609
    • DB-055168
    • NS00036656
    • O0254
    • D91848

  • Applications

    2-Octynoic acid, 3-methylbutyl ester (CAS 68555-60-2) is used mainly as a specialty intermediate in organic synthesis and as a fragrant component in perfumery and personal care. In perfumery and cosmetics, this isoamyl ester can serve as a fragrance ingredient or odor note, while in household products it may function as a fragrance additive or solvent carrier. In polymer and coating chemistries, the terminal alkyne group enables post-polymerization modification and crosslinking, making the ester a useful precursor for functional polyesters and resin formulations. It also appears as an industrial manufacturing intermediate for the synthesis of advanced materials or specialty additives, including potential roles in adhesives and inks where reactive alkyne functionality is advantageous. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18596.08
    methanol 18599.33
    isopropanol 10793.77
    water 0.9
    ethyl acetate 18748.82
    n-propanol 11792.24
    acetone 29909.47
    n-butanol 9837.0
    acetonitrile 14745.21
    DMF 24202.7
    toluene 3217.76
    isobutanol 7612.02
    1,4-dioxane 11390.58
    methyl acetate 10999.09
    THF 19903.85
    2-butanone 18717.45
    n-pentanol 5129.05
    sec-butanol 8605.35
    n-hexane 981.51
    ethylene glycol 2043.3
    NMP 14740.94
    cyclohexane 1697.97
    DMSO 27686.37
    n-butyl acetate 7711.83
    n-octanol 1360.85
    chloroform 18024.41
    n-propyl acetate 6906.06
    acetic acid 12345.44
    dichloromethane 20537.72
    cyclohexanone 22878.1
    propylene glycol 3398.92
    isopropyl acetate 9100.35
    DMAc 10970.13
    2-ethoxyethanol 6547.51
    isopentanol 6976.0
    n-heptane 312.59
    ethyl formate 7255.38
    1,2-dichloroethane 19326.69
    n-hexanol 4423.26
    2-methoxyethanol 15861.61
    isobutyl acetate 2916.92
    tetrachloromethane 1928.63
    n-pentyl acetate 3335.49
    transcutol 18733.91
    n-heptanol 1333.96
    ethylbenzene 1451.29
    MIBK 6191.49
    2-propoxyethanol 6941.73
    tert-butanol 9364.73
    MTBE 7846.75
    2-butoxyethanol 2734.17
    propionic acid 7931.39
    o-xylene 1480.51
    formic acid 3648.1
    diethyl ether 11202.26
    m-xylene 1984.13
    p-xylene 1815.81
    chlorobenzene 5564.0
    dimethyl carbonate 3194.86
    n-octane 116.45
    formamide 8171.55
    cyclopentanone 20830.18
    2-pentanone 17240.33
    anisole 3499.19
    cyclopentyl methyl ether 10647.63
    gamma-butyrolactone 18915.47
    1-methoxy-2-propanol 11368.89
    pyridine 12555.43
    3-pentanone 9745.13
    furfural 11157.32
    n-dodecane 74.92
    diethylene glycol 4711.06
    diisopropyl ether 2561.34
    tert-amyl alcohol 7347.55
    acetylacetone 15605.74
    n-hexadecane 93.41
    acetophenone 3346.53
    methyl propionate 10959.99
    isopentyl acetate 5816.24
    trichloroethylene 31218.8
    n-nonanol 1113.73
    cyclohexanol 8517.98
    benzyl alcohol 2912.42
    2-ethylhexanol 2137.85
    isooctanol 1090.55
    dipropyl ether 2857.57
    1,2-dichlorobenzene 4491.86
    ethyl lactate 2086.67
    propylene carbonate 8432.85
    n-methylformamide 13586.77
    2-pentanol 6633.93
    n-pentane 776.91
    1-propoxy-2-propanol 5205.05
    1-methoxy-2-propyl acetate 6671.08
    2-(2-methoxypropoxy) propanol 2466.11
    mesitylene 1142.16
    ε-caprolactone 14322.76
    p-cymene 713.67
    epichlorohydrin 21659.98
    1,1,1-trichloroethane 12485.03
    2-aminoethanol 5044.44
    morpholine-4-carbaldehyde 10931.78
    sulfolane 17753.72
    2,2,4-trimethylpentane 277.12
    2-methyltetrahydrofuran 16297.83
    n-hexyl acetate 4690.61
    isooctane 257.53
    2-(2-butoxyethoxy)ethanol 4227.79
    sec-butyl acetate 3886.07
    tert-butyl acetate 8040.38
    decalin 471.26
    glycerin 3185.22
    diglyme 8057.46
    acrylic acid 5956.88
    isopropyl myristate 1200.37
    n-butyric acid 15060.21
    acetyl acetate 7758.02
    di(2-ethylhexyl) phthalate 965.81
    ethyl propionate 5779.38
    nitromethane 26483.8
    1,2-diethoxyethane 5875.14
    benzonitrile 4577.42
    trioctyl phosphate 753.37
    1-bromopropane 9330.18
    gamma-valerolactone 22232.98
    n-decanol 746.34
    triethyl phosphate 1077.37
    4-methyl-2-pentanol 2433.03
    propionitrile 8923.34
    vinylene carbonate 6807.48
    1,1,2-trichlorotrifluoroethane 10703.06
    DMS 3660.71
    cumene 791.97
    2-octanol 1053.98
    2-hexanone 6792.66
    octyl acetate 1658.19
    limonene 1461.72
    1,2-dimethoxyethane 10278.39
    ethyl orthosilicate 1055.75
    tributyl phosphate 1168.27
    diacetone alcohol 8016.6
    N,N-dimethylaniline 1790.0
    acrylonitrile 10511.45
    aniline 4650.11
    1,3-propanediol 7895.22
    bromobenzene 5894.55
    dibromomethane 13336.61
    1,1,2,2-tetrachloroethane 22877.83
    2-methyl-cyclohexyl acetate 2217.38
    tetrabutyl urea 1485.92
    diisobutyl methanol 1151.65
    2-phenylethanol 2588.36
    styrene 2158.38
    dioctyl adipate 1745.12
    dimethyl sulfate 4392.04
    ethyl butyrate 4222.31
    methyl lactate 3913.67
    butyl lactate 2608.52
    diethyl carbonate 2212.95
    propanediol butyl ether 3108.57
    triethyl orthoformate 2046.33
    p-tert-butyltoluene 686.6
    methyl 4-tert-butylbenzoate 2025.51
    morpholine 19459.31
    tert-butylamine 5139.59
    n-dodecanol 546.65
    dimethoxymethane 10995.31
    ethylene carbonate 6182.54
    cyrene 1975.59
    2-ethoxyethyl acetate 4752.76
    2-ethylhexyl acetate 3865.09
    1,2,4-trichlorobenzene 5085.87
    4-methylpyridine 11962.67
    dibutyl ether 2526.31
    2,6-dimethyl-4-heptanol 1151.65
    DEF 15804.86
    dimethyl isosorbide 4052.63
    tetrachloroethylene 12315.57
    eugenol 2073.17
    triacetin 3357.47
    span 80 2450.14
    1,4-butanediol 2180.85
    1,1-dichloroethane 16773.07
    2-methyl-1-pentanol 3804.85
    methyl formate 7916.31
    2-methyl-1-butanol 6562.08
    n-decane 142.58
    butyronitrile 10347.28
    3,7-dimethyl-1-octanol 1595.63
    1-chlorooctane 1030.08
    1-chlorotetradecane 304.9
    n-nonane 151.49
    undecane 98.74
    tert-butylcyclohexane 363.26
    cyclooctane 377.44
    cyclopentanol 8538.76
    tetrahydropyran 18179.19
    tert-amyl methyl ether 4871.11
    2,5,8-trioxanonane 4287.54
    1-hexene 3651.42
    2-isopropoxyethanol 3744.98
    2,2,2-trifluoroethanol 2623.17
    methyl butyrate 8602.88

    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