Methyl 3-methyl-2-pentenoate

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  • Identifiers

    CAS number
    17447-01-7

    Molecular formula
    C7H12O2

    SMILES
    CC/C(=C/C(=O)OC)/C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 93.59%
    Apple 54.98%
    Sweet 54.76%
    Green 53.43%
    Herbal 46.19%
    Ethereal 45.08%
    Chamomile 43.74%
    Caramellic 42.5%
    Rummy 38.57%
    Banana 37.09%

     

    Flavor
    Fruity 73.2%
    Green 51.01%
    Sweet 46.61%
    Berry 36.93%
    Tropical 33.28%
    Spicy 31.29%
    Woody 30.3%
    Apple 27.85%
    Floral 26.61%
    Fruit 26.59%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    8.99 (weak base)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    157°C

    Flash point

    • 49.03 ˚C est.

  • Synonyms

    • Methyl 3-methyl-2-pentenoate
    • methyl (E)-3-methylpent-2-enoate
    • 17447-01-7
    • 50652-79-4
    • 2-Pentenoic acid, 3-methyl-, methyl ester, (2E)-
    • 3-Methyl-2-pentenoic acid methyl ester
    • starbld0046944
    • SCHEMBL9654807
    • SCHEMBL9743584
    • SLQFYMAWZYTVFZ-AATRIKPKSA-N
    • Methyl (2E)-3-methyl-2-pentenoate #
    • (E)-3-Methyl-pent-2-enoic acid methyl ester
    • EN300-97941
    • G47157
    • 50652-79-4

  • Applications

    Methyl 3-methyl-2-pentenoate (CAS 17447-01-7) is primarily used as an organic synthesis intermediate and building block for fragrance and flavor compounds. In perfumery and flavors, it commonly serves as a precursor or aroma contributor for aliphatic and green notes. In cosmetics and personal care, it may be employed as a fragrance ingredient or reactive intermediate in formulation processes. In polymers and plastics, it can function as a monomer or comonomer for specialty polyesters and acrylates, enabling targeted functionality. In coatings and inks, it can act as a reactive diluent or monomer that participates in film formation. Regulatory status varies by locale, and use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 588.6
    methanol 479.81
    isopropanol 703.08
    water 3.27
    ethyl acetate 206.97
    n-propanol 549.98
    acetone 343.8
    n-butanol 453.19
    acetonitrile 347.34
    DMF 900.71
    toluene 144.02
    isobutanol 441.91
    1,4-dioxane 623.83
    methyl acetate 298.71
    THF 574.18
    2-butanone 331.52
    n-pentanol 296.89
    sec-butanol 659.1
    n-hexane 44.03
    ethylene glycol 211.38
    NMP 475.37
    cyclohexane 81.14
    DMSO 457.7
    n-butyl acetate 181.32
    n-octanol 218.53
    chloroform 1036.89
    n-propyl acetate 124.47
    acetic acid 397.68
    dichloromethane 744.46
    cyclohexanone 429.23
    propylene glycol 394.83
    isopropyl acetate 120.75
    DMAc 509.19
    2-ethoxyethanol 317.94
    isopentanol 334.09
    n-heptane 33.43
    ethyl formate 230.29
    1,2-dichloroethane 369.89
    n-hexanol 353.63
    2-methoxyethanol 625.41
    isobutyl acetate 88.94
    tetrachloromethane 161.6
    n-pentyl acetate 128.51
    transcutol 460.05
    n-heptanol 184.1
    ethylbenzene 113.22
    MIBK 143.13
    2-propoxyethanol 408.03
    tert-butanol 725.01
    MTBE 305.33
    2-butoxyethanol 233.53
    propionic acid 396.79
    o-xylene 136.13
    formic acid 133.87
    diethyl ether 213.52
    m-xylene 116.58
    p-xylene 156.96
    chlorobenzene 229.73
    dimethyl carbonate 90.26
    n-octane 21.76
    formamide 164.29
    cyclopentanone 439.45
    2-pentanone 213.33
    anisole 214.15
    cyclopentyl methyl ether 237.25
    gamma-butyrolactone 465.32
    1-methoxy-2-propanol 511.52
    pyridine 419.44
    3-pentanone 163.76
    furfural 463.12
    n-dodecane 23.7
    diethylene glycol 318.25
    diisopropyl ether 65.06
    tert-amyl alcohol 574.1
    acetylacetone 209.54
    n-hexadecane 26.17
    acetophenone 181.48
    methyl propionate 197.71
    isopentyl acetate 173.98
    trichloroethylene 759.65
    n-nonanol 179.06
    cyclohexanol 429.75
    benzyl alcohol 215.73
    2-ethylhexanol 201.17
    isooctanol 145.04
    dipropyl ether 109.29
    1,2-dichlorobenzene 212.15
    ethyl lactate 124.98
    propylene carbonate 274.87
    n-methylformamide 348.37
    2-pentanol 330.15
    n-pentane 48.45
    1-propoxy-2-propanol 297.53
    1-methoxy-2-propyl acetate 169.2
    2-(2-methoxypropoxy) propanol 232.24
    mesitylene 83.29
    ε-caprolactone 348.71
    p-cymene 89.08
    epichlorohydrin 521.48
    1,1,1-trichloroethane 458.92
    2-aminoethanol 378.37
    morpholine-4-carbaldehyde 495.96
    sulfolane 519.78
    2,2,4-trimethylpentane 38.04
    2-methyltetrahydrofuran 425.82
    n-hexyl acetate 225.94
    isooctane 26.67
    2-(2-butoxyethoxy)ethanol 284.41
    sec-butyl acetate 90.22
    tert-butyl acetate 147.74
    decalin 47.07
    glycerin 367.05
    diglyme 411.53
    acrylic acid 317.08
    isopropyl myristate 95.82
    n-butyric acid 404.94
    acetyl acetate 124.21
    di(2-ethylhexyl) phthalate 102.44
    ethyl propionate 113.53
    nitromethane 445.46
    1,2-diethoxyethane 159.98
    benzonitrile 277.48
    trioctyl phosphate 83.21
    1-bromopropane 276.99
    gamma-valerolactone 547.74
    n-decanol 137.38
    triethyl phosphate 88.62
    4-methyl-2-pentanol 162.32
    propionitrile 356.94
    vinylene carbonate 280.38
    1,1,2-trichlorotrifluoroethane 456.41
    DMS 137.24
    cumene 93.51
    2-octanol 153.41
    2-hexanone 164.47
    octyl acetate 130.06
    limonene 131.59
    1,2-dimethoxyethane 399.62
    ethyl orthosilicate 82.96
    tributyl phosphate 85.24
    diacetone alcohol 272.24
    N,N-dimethylaniline 166.03
    acrylonitrile 410.91
    aniline 242.1
    1,3-propanediol 469.38
    bromobenzene 216.56
    dibromomethane 526.75
    1,1,2,2-tetrachloroethane 673.42
    2-methyl-cyclohexyl acetate 135.66
    tetrabutyl urea 116.66
    diisobutyl methanol 114.31
    2-phenylethanol 225.79
    styrene 131.87
    dioctyl adipate 131.77
    dimethyl sulfate 151.88
    ethyl butyrate 126.41
    methyl lactate 180.43
    butyl lactate 137.13
    diethyl carbonate 104.75
    propanediol butyl ether 285.92
    triethyl orthoformate 101.64
    p-tert-butyltoluene 93.4
    methyl 4-tert-butylbenzoate 206.66
    morpholine 735.11
    tert-butylamine 406.19
    n-dodecanol 107.39
    dimethoxymethane 272.7
    ethylene carbonate 217.84
    cyrene 210.08
    2-ethoxyethyl acetate 156.57
    2-ethylhexyl acetate 132.73
    1,2,4-trichlorobenzene 265.08
    4-methylpyridine 399.69
    dibutyl ether 125.11
    2,6-dimethyl-4-heptanol 114.31
    DEF 270.05
    dimethyl isosorbide 287.48
    tetrachloroethylene 393.08
    eugenol 219.74
    triacetin 164.89
    span 80 248.3
    1,4-butanediol 208.49
    1,1-dichloroethane 508.15
    2-methyl-1-pentanol 256.81
    methyl formate 250.95
    2-methyl-1-butanol 364.28
    n-decane 34.86
    butyronitrile 349.13
    3,7-dimethyl-1-octanol 181.77
    1-chlorooctane 114.96
    1-chlorotetradecane 53.33
    n-nonane 34.54
    undecane 28.59
    tert-butylcyclohexane 49.59
    cyclooctane 25.48
    cyclopentanol 495.36
    tetrahydropyran 486.27
    tert-amyl methyl ether 223.52
    2,5,8-trioxanonane 315.92
    1-hexene 142.53
    2-isopropoxyethanol 220.67
    2,2,2-trifluoroethanol 129.84
    methyl butyrate 181.08

    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