2-Methylpent-3-ynoic acid

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  • Identifiers

    CAS number
    17074-99-6

    Molecular formula
    C6H8O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 55.14%
    Cheesy 47.87%
    Sour 34.59%
    Dairy 30.68%
    Milky 29.28%
    Creamy 28.52%
    Fatty 26.32%
    Caramellic 26.19%
    Pungent 26.05%
    Roasted 25.69%

     

    Flavor
    Odorless 45.3%
    Bitter 28.64%
    Mild 23.42%
    Bland 23.23%
    Cooked 20.28%
    Yeast 19.6%
    Nitrile 19.5%
    Taco 18.91%
    Acrid 18.84%
    Mousy 18.59%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    6.82 (neutral)

    Molecular weight
    112.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    207°C

    Flash point

    • 82.08 ˚C est.

  • Synonyms

    • 2-Methylpent-3-ynoic acid
    • 17074-99-6
    • 2-Methylpent-3-ynoicacid
    • SCHEMBL577114
    • SCHEMBL964836
    • 3-Pentynoic acid, 2-methyl-
    • SCHEMBL3111994
    • SCHEMBL17393587
    • AKOS006378247
    • 17074-99-6

  • Applications

    2-Methylpent-3-ynoic acid (CAS number: 17074-99-6) is a versatile intermediate in organic synthesis used across several industrial sectors: it serves as a building block for pharmaceutical and agrochemical compounds bearing an alkynyl–carboxyl motif; it is employed as a precursor in polymer and advanced materials development, where the alkyne functionality enables post-polymerization modification (click chemistry) and crosslinking; the carboxylic acid can be converted to acyl chlorides, esters, or amides to prepare a range of derivatives for plastics, adhesives, and coatings; it can act as a monomer or linking unit in specialty polymers and high-performance materials; and it may be explored in electronics and other advanced material applications under relevant regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 712.29
    methanol 1049.72
    isopropanol 577.33
    water 109.58
    ethyl acetate 172.78
    n-propanol 534.51
    acetone 362.05
    n-butanol 443.27
    acetonitrile 255.42
    DMF 974.02
    toluene 75.85
    isobutanol 398.99
    1,4-dioxane 527.74
    methyl acetate 218.0
    THF 574.16
    2-butanone 266.67
    n-pentanol 373.62
    sec-butanol 446.23
    n-hexane 58.4
    ethylene glycol 458.31
    NMP 561.69
    cyclohexane 25.5
    DMSO 750.8
    n-butyl acetate 126.77
    n-octanol 198.47
    chloroform 259.75
    n-propyl acetate 134.64
    acetic acid 321.38
    dichloromethane 294.74
    cyclohexanone 258.06
    propylene glycol 366.23
    isopropyl acetate 128.87
    DMAc 574.94
    2-ethoxyethanol 577.51
    isopentanol 341.21
    n-heptane 28.73
    ethyl formate 213.51
    1,2-dichloroethane 228.26
    n-hexanol 300.38
    2-methoxyethanol 809.78
    isobutyl acetate 98.7
    tetrachloromethane 89.1
    n-pentyl acetate 133.07
    transcutol 599.04
    n-heptanol 186.17
    ethylbenzene 71.39
    MIBK 187.37
    2-propoxyethanol 475.01
    tert-butanol 622.05
    MTBE 341.99
    2-butoxyethanol 297.66
    propionic acid 266.24
    o-xylene 82.25
    formic acid 394.37
    diethyl ether 267.41
    m-xylene 83.2
    p-xylene 81.54
    chlorobenzene 106.43
    dimethyl carbonate 105.81
    n-octane 19.07
    formamide 402.06
    cyclopentanone 373.4
    2-pentanone 239.48
    anisole 174.22
    cyclopentyl methyl ether 251.92
    gamma-butyrolactone 406.74
    1-methoxy-2-propanol 589.5
    pyridine 170.06
    3-pentanone 154.82
    furfural 355.74
    n-dodecane 19.05
    diethylene glycol 470.36
    diisopropyl ether 95.67
    tert-amyl alcohol 466.39
    acetylacetone 232.58
    n-hexadecane 20.08
    acetophenone 141.77
    methyl propionate 175.09
    isopentyl acetate 123.61
    trichloroethylene 289.25
    n-nonanol 157.56
    cyclohexanol 254.0
    benzyl alcohol 175.0
    2-ethylhexanol 147.6
    isooctanol 149.42
    dipropyl ether 115.05
    1,2-dichlorobenzene 113.33
    ethyl lactate 115.08
    propylene carbonate 200.84
    n-methylformamide 497.42
    2-pentanol 311.22
    n-pentane 49.64
    1-propoxy-2-propanol 262.46
    1-methoxy-2-propyl acetate 149.58
    2-(2-methoxypropoxy) propanol 204.2
    mesitylene 63.47
    ε-caprolactone 231.63
    p-cymene 50.69
    epichlorohydrin 412.74
    1,1,1-trichloroethane 176.02
    2-aminoethanol 594.25
    morpholine-4-carbaldehyde 546.99
    sulfolane 506.83
    2,2,4-trimethylpentane 34.05
    2-methyltetrahydrofuran 378.81
    n-hexyl acetate 203.78
    isooctane 30.93
    2-(2-butoxyethoxy)ethanol 303.95
    sec-butyl acetate 98.89
    tert-butyl acetate 182.57
    decalin 28.12
    glycerin 469.76
    diglyme 475.64
    acrylic acid 227.64
    isopropyl myristate 84.67
    n-butyric acid 282.21
    acetyl acetate 92.59
    di(2-ethylhexyl) phthalate 81.17
    ethyl propionate 122.13
    nitromethane 444.16
    1,2-diethoxyethane 185.97
    benzonitrile 146.11
    trioctyl phosphate 78.11
    1-bromopropane 162.56
    gamma-valerolactone 466.0
    n-decanol 119.31
    triethyl phosphate 66.69
    4-methyl-2-pentanol 188.15
    propionitrile 215.56
    vinylene carbonate 178.35
    1,1,2-trichlorotrifluoroethane 314.1
    DMS 112.72
    cumene 64.06
    2-octanol 145.51
    2-hexanone 191.16
    octyl acetate 109.51
    limonene 69.71
    1,2-dimethoxyethane 603.83
    ethyl orthosilicate 69.6
    tributyl phosphate 78.29
    diacetone alcohol 293.47
    N,N-dimethylaniline 150.52
    acrylonitrile 243.6
    aniline 141.96
    1,3-propanediol 551.39
    bromobenzene 89.31
    dibromomethane 198.58
    1,1,2,2-tetrachloroethane 265.53
    2-methyl-cyclohexyl acetate 97.42
    tetrabutyl urea 104.85
    diisobutyl methanol 95.7
    2-phenylethanol 159.79
    styrene 76.42
    dioctyl adipate 98.4
    dimethyl sulfate 211.99
    ethyl butyrate 99.92
    methyl lactate 166.99
    butyl lactate 120.91
    diethyl carbonate 68.11
    propanediol butyl ether 279.97
    triethyl orthoformate 77.49
    p-tert-butyltoluene 54.92
    methyl 4-tert-butylbenzoate 164.7
    morpholine 528.18
    tert-butylamine 388.1
    n-dodecanol 92.31
    dimethoxymethane 468.06
    ethylene carbonate 152.16
    cyrene 200.19
    2-ethoxyethyl acetate 161.46
    2-ethylhexyl acetate 94.43
    1,2,4-trichlorobenzene 122.36
    4-methylpyridine 213.21
    dibutyl ether 117.84
    2,6-dimethyl-4-heptanol 95.7
    DEF 310.34
    dimethyl isosorbide 261.39
    tetrachloroethylene 212.62
    eugenol 194.93
    triacetin 135.02
    span 80 172.27
    1,4-butanediol 362.98
    1,1-dichloroethane 224.35
    2-methyl-1-pentanol 290.89
    methyl formate 351.32
    2-methyl-1-butanol 337.37
    n-decane 29.73
    butyronitrile 243.29
    3,7-dimethyl-1-octanol 149.27
    1-chlorooctane 95.83
    1-chlorotetradecane 42.0
    n-nonane 28.91
    undecane 23.29
    tert-butylcyclohexane 38.85
    cyclooctane 14.85
    cyclopentanol 334.98
    tetrahydropyran 318.42
    tert-amyl methyl ether 250.53
    2,5,8-trioxanonane 319.17
    1-hexene 138.11
    2-isopropoxyethanol 360.41
    2,2,2-trifluoroethanol 175.47
    methyl butyrate 169.48

    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