2-Methylallyl 2-methylisocrotonate

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  • Identifiers

    CAS number
    61692-78-2

    Molecular formula
    C9H14O2

    SMILES
    C/C=C(/C)\C(=O)OCC(=C)C

  • Odor profile

    Fragrance
    Fruity 62.12%
    Herbal 59.49%
    Sweet 53.38%
    Green 52.51%
    Chamomile 49.51%
    Floral 44.4%
    Mint 44.13%
    Pungent 38.56%
    Ethereal 38.43%
    Apple 36.39%

     

    Flavor
    Sweet 55.64%
    Fruity 49.86%
    Spicy 48.05%
    Herbal 44.66%
    Woody 43.52%
    Green 35.0%
    Berry 34.76%
    Caramel 32.97%
    Earthy 29.85%
    Tropical 29.29%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.29 (weak base)

    Molecular weight
    154.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    194°C

    Flash point

    • 61.22 ˚C est.

  • Synonyms

    • 2-Methylallyl 2-methylisocrotonate
    • 61692-78-2
    • Methallyl angelate
    • AR22RQ3NLX
    • 2-Butenoic acid, 2-methyl-, 2-methyl-2-propenyl ester, (Z)-
    • 2-Methyl-2-propenyl angelate
    • 2-Butenoic acid, 2-methyl-, 2-methyl-2-propenyl ester, (2Z)-
    • 2-Butenoic acid, 2-methyl-, 2-methyl-2-propen-1-yl ester, (2Z)-
    • 2-methylprop-2-enyl (Z)-2-methylbut-2-enoate
    • EINECS 262-901-7
    • UNII-AR22RQ3NLX
    • SCHEMBL4894530
    • DTXSID20110054
    • DB-314154
    • NS00012844
    • 2-methyl-2-propenyl (z)-2-methyl-2-butenoate
    • 2-Methyl-2-propen-1-yl (2Z)-2-methyl-2-butenoate
    • 262-901-7

  • Applications

    2-Methylallyl 2-methylisocrotonate (CAS 61692-78-2) is primarily used as an organic synthesis intermediate and a reactive monomer precursor for specialty polymers. In industrial manufacturing, it is employed to prepare copolymers and resinous materials for coatings and adhesives, where the allyl functionality supports radical polymerization and crosslinking. It may serve in fragrance chemistry as an intermediate or potential fixative, contributing to the synthesis of fragrance esters and related ingredients. It can also function as a processing aid or solvent in formulation work for coatings, inks, and related polymer systems. Additionally, it may be explored as a starting material for the synthesis of other fine-chemical intermediates used in pharmaceuticals or agrochemicals, subject to regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1043.37
    methanol 922.55
    isopropanol 924.78
    water 2.53
    ethyl acetate 569.05
    n-propanol 848.7
    acetone 475.84
    n-butanol 987.27
    acetonitrile 576.66
    DMF 477.08
    toluene 450.02
    isobutanol 733.81
    1,4-dioxane 1056.89
    methyl acetate 555.33
    THF 1017.2
    2-butanone 691.43
    n-pentanol 798.73
    sec-butanol 1216.83
    n-hexane 242.25
    ethylene glycol 95.94
    NMP 477.94
    cyclohexane 246.21
    DMSO 273.99
    n-butyl acetate 718.48
    n-octanol 552.1
    chloroform 1547.67
    n-propyl acetate 483.75
    acetic acid 684.9
    dichloromethane 1042.03
    cyclohexanone 728.2
    propylene glycol 186.58
    isopropyl acetate 357.69
    DMAc 631.79
    2-ethoxyethanol 697.03
    isopentanol 929.07
    n-heptane 128.96
    ethyl formate 419.13
    1,2-dichloroethane 581.2
    n-hexanol 908.77
    2-methoxyethanol 753.78
    isobutyl acetate 341.71
    tetrachloromethane 281.76
    n-pentyl acetate 413.28
    transcutol 1480.6
    n-heptanol 519.73
    ethylbenzene 404.8
    MIBK 377.44
    2-propoxyethanol 736.98
    tert-butanol 1273.16
    MTBE 1058.88
    2-butoxyethanol 546.84
    propionic acid 437.14
    o-xylene 334.6
    formic acid 208.43
    diethyl ether 733.25
    m-xylene 309.71
    p-xylene 542.86
    chlorobenzene 475.02
    dimethyl carbonate 118.35
    n-octane 74.71
    formamide 282.3
    cyclopentanone 564.98
    2-pentanone 514.04
    anisole 574.19
    cyclopentyl methyl ether 493.13
    gamma-butyrolactone 516.06
    1-methoxy-2-propanol 553.55
    pyridine 808.31
    3-pentanone 357.36
    furfural 634.77
    n-dodecane 57.48
    diethylene glycol 361.66
    diisopropyl ether 254.28
    tert-amyl alcohol 1516.11
    acetylacetone 370.42
    n-hexadecane 62.43
    acetophenone 487.44
    methyl propionate 338.95
    isopentyl acetate 693.06
    trichloroethylene 1193.41
    n-nonanol 466.2
    cyclohexanol 761.46
    benzyl alcohol 498.53
    2-ethylhexanol 596.73
    isooctanol 423.22
    dipropyl ether 396.32
    1,2-dichlorobenzene 413.18
    ethyl lactate 200.96
    propylene carbonate 421.07
    n-methylformamide 307.67
    2-pentanol 807.94
    n-pentane 192.72
    1-propoxy-2-propanol 583.37
    1-methoxy-2-propyl acetate 388.51
    2-(2-methoxypropoxy) propanol 479.55
    mesitylene 212.82
    ε-caprolactone 708.9
    p-cymene 252.22
    epichlorohydrin 808.66
    1,1,1-trichloroethane 763.04
    2-aminoethanol 291.62
    morpholine-4-carbaldehyde 634.87
    sulfolane 410.32
    2,2,4-trimethylpentane 141.6
    2-methyltetrahydrofuran 1054.82
    n-hexyl acetate 629.65
    isooctane 96.33
    2-(2-butoxyethoxy)ethanol 638.91
    sec-butyl acetate 390.94
    tert-butyl acetate 423.27
    decalin 159.62
    glycerin 201.1
    diglyme 966.33
    acrylic acid 323.37
    isopropyl myristate 240.72
    n-butyric acid 735.45
    acetyl acetate 303.67
    di(2-ethylhexyl) phthalate 220.66
    ethyl propionate 369.88
    nitromethane 633.53
    1,2-diethoxyethane 620.52
    benzonitrile 573.32
    trioctyl phosphate 165.58
    1-bromopropane 566.19
    gamma-valerolactone 765.23
    n-decanol 329.49
    triethyl phosphate 187.52
    4-methyl-2-pentanol 455.5
    propionitrile 549.84
    vinylene carbonate 396.38
    1,1,2-trichlorotrifluoroethane 530.81
    DMS 267.78
    cumene 298.35
    2-octanol 421.29
    2-hexanone 579.81
    octyl acetate 318.56
    limonene 358.45
    1,2-dimethoxyethane 1048.42
    ethyl orthosilicate 209.81
    tributyl phosphate 194.63
    diacetone alcohol 486.66
    N,N-dimethylaniline 422.38
    acrylonitrile 509.33
    aniline 451.13
    1,3-propanediol 494.3
    bromobenzene 474.76
    dibromomethane 825.43
    1,1,2,2-tetrachloroethane 1029.77
    2-methyl-cyclohexyl acetate 397.76
    tetrabutyl urea 236.29
    diisobutyl methanol 300.51
    2-phenylethanol 513.41
    styrene 440.66
    dioctyl adipate 296.34
    dimethyl sulfate 134.91
    ethyl butyrate 460.37
    methyl lactate 158.16
    butyl lactate 296.75
    diethyl carbonate 297.86
    propanediol butyl ether 466.67
    triethyl orthoformate 300.75
    p-tert-butyltoluene 235.99
    methyl 4-tert-butylbenzoate 372.02
    morpholine 1170.91
    tert-butylamine 948.77
    n-dodecanol 240.64
    dimethoxymethane 350.13
    ethylene carbonate 328.92
    cyrene 359.79
    2-ethoxyethyl acetate 414.87
    2-ethylhexyl acetate 559.81
    1,2,4-trichlorobenzene 486.2
    4-methylpyridine 898.78
    dibutyl ether 461.83
    2,6-dimethyl-4-heptanol 300.51
    DEF 532.56
    dimethyl isosorbide 567.06
    tetrachloroethylene 669.28
    eugenol 413.85
    triacetin 355.57
    span 80 442.72
    1,4-butanediol 234.12
    1,1-dichloroethane 782.92
    2-methyl-1-pentanol 903.01
    methyl formate 219.9
    2-methyl-1-butanol 943.71
    n-decane 98.53
    butyronitrile 754.19
    3,7-dimethyl-1-octanol 511.41
    1-chlorooctane 307.76
    1-chlorotetradecane 125.02
    n-nonane 100.14
    undecane 71.36
    tert-butylcyclohexane 170.22
    cyclooctane 87.77
    cyclopentanol 548.52
    tetrahydropyran 1112.11
    tert-amyl methyl ether 837.88
    2,5,8-trioxanonane 635.26
    1-hexene 633.92
    2-isopropoxyethanol 531.84
    2,2,2-trifluoroethanol 177.61
    methyl butyrate 539.14

    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

Botanical

Name CAS Botanical Proportion
Roman chamomile (India) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 15.83%
Roman chamomile (Japan) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 8.71%
Chamomile, german (Egypt) 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 0.46%
Roman chamomile (Germany) 1a hydrodistillate 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 13.14%
Roman chamomile (Germany) 1b headspace 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 7.64%
Roman chamomile 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 10.8%