2-Butenoic acid, 2-methyl-, 4-methylpentyl ester, (E)-

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  • Identifiers

    CAS number
    94135-07-6

    Molecular formula
    C11H20O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 82.85%
    Floral 74.13%
    Herbal 70.82%
    Sweet 49.88%
    Rose 49.57%
    Chamomile 48.4%
    Apple 47.39%
    Woody 42.27%
    Fresh 37.42%
    Spicy 35.93%

     

    Flavor
    Fruity 64.37%
    Herbal 52.75%
    Floral 48.58%
    Green 46.05%
    Sweet 45.46%
    Spicy 41.59%
    Woody 40.39%
    Tropical 36.2%
    Rose 33.83%
    Berry 33.21%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.82 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    223°C

    Flash point

    • 83.25 ˚C est.

  • Synonyms

    • 94135-07-6
    • 2-Butenoic acid, 2-methyl-, 4-methylpentyl ester, (E)-
    • DTXSID301208246
    • RefChem:468001
    • DTXCID201639638
    • 4-Methylpentyl 2-methylcrotonate
    • EINECS 302-875-7
    • 4-METHYLPENTYL (2E)-2-METHYLBUT-2-ENOATE
    • 4-methylpentyl 2-methyl-2-butenoate
    • NS00064481
    • 94135-07-6

  • Applications

    2-Butenoic acid, 2-methyl-, 4-methylpentyl ester, (E)-, CAS number: 94135-07-6 is an unsaturated crotonate ester that is primarily used as a fragrance ingredient in perfumery; it may be evaluated as a flavor/aroma component in limited formulations; in cosmetics and personal care it contributes to scent profiles; in household products such as cleaners and laundry products it provides fragrance enhancement; in fragrance chemistry it can serve as an intermediate or building block for more complex scent compounds; and in coatings and inks it may be used as an aroma additive to impart a pleasant finish.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3350.32
    methanol 3184.28
    isopropanol 3023.85
    water 0.34
    ethyl acetate 3271.22
    n-propanol 2813.17
    acetone 3717.9
    n-butanol 3078.94
    acetonitrile 3167.33
    DMF 3151.98
    toluene 1546.02
    isobutanol 2546.13
    1,4-dioxane 3560.96
    methyl acetate 2347.94
    THF 3665.49
    2-butanone 3404.32
    n-pentanol 2178.17
    sec-butanol 3241.99
    n-hexane 1065.88
    ethylene glycol 208.51
    NMP 2308.35
    cyclohexane 970.75
    DMSO 2137.85
    n-butyl acetate 3493.13
    n-octanol 1072.72
    chloroform 6501.62
    n-propyl acetate 2203.16
    acetic acid 2296.0
    dichloromethane 5196.12
    cyclohexanone 3965.46
    propylene glycol 479.82
    isopropyl acetate 2055.5
    DMAc 2205.86
    2-ethoxyethanol 1880.51
    isopentanol 3075.73
    n-heptane 266.7
    ethyl formate 1553.12
    1,2-dichloroethane 3878.71
    n-hexanol 2659.61
    2-methoxyethanol 2529.86
    isobutyl acetate 1280.4
    tetrachloromethane 1234.15
    n-pentyl acetate 1566.34
    transcutol 6166.15
    n-heptanol 1050.02
    ethylbenzene 1034.73
    MIBK 1701.02
    2-propoxyethanol 2646.51
    tert-butanol 4056.45
    MTBE 4855.83
    2-butoxyethanol 1411.86
    propionic acid 1586.46
    o-xylene 998.18
    formic acid 467.61
    diethyl ether 3841.72
    m-xylene 1074.08
    p-xylene 1332.95
    chlorobenzene 2163.23
    dimethyl carbonate 470.17
    n-octane 131.96
    formamide 755.78
    cyclopentanone 3239.05
    2-pentanone 2973.5
    anisole 1633.42
    cyclopentyl methyl ether 2490.59
    gamma-butyrolactone 2928.69
    1-methoxy-2-propanol 2090.75
    pyridine 3148.98
    3-pentanone 1886.3
    furfural 2461.14
    n-dodecane 81.11
    diethylene glycol 1167.81
    diisopropyl ether 1213.09
    tert-amyl alcohol 4136.51
    acetylacetone 2011.74
    n-hexadecane 97.58
    acetophenone 1345.27
    methyl propionate 1779.58
    isopentyl acetate 2975.18
    trichloroethylene 6805.46
    n-nonanol 882.78
    cyclohexanol 2726.35
    benzyl alcohol 1152.81
    2-ethylhexanol 1523.46
    isooctanol 896.75
    dipropyl ether 1529.67
    1,2-dichlorobenzene 1860.86
    ethyl lactate 604.04
    propylene carbonate 1726.1
    n-methylformamide 1480.99
    2-pentanol 2696.26
    n-pentane 596.9
    1-propoxy-2-propanol 2174.48
    1-methoxy-2-propyl acetate 1980.47
    2-(2-methoxypropoxy) propanol 1200.31
    mesitylene 682.96
    ε-caprolactone 3168.89
    p-cymene 571.08
    epichlorohydrin 4006.57
    1,1,1-trichloroethane 4465.56
    2-aminoethanol 758.27
    morpholine-4-carbaldehyde 2444.05
    sulfolane 2688.85
    2,2,4-trimethylpentane 317.5
    2-methyltetrahydrofuran 3982.3
    n-hexyl acetate 2101.71
    isooctane 254.58
    2-(2-butoxyethoxy)ethanol 1870.94
    sec-butyl acetate 1614.24
    tert-butyl acetate 2115.29
    decalin 449.96
    glycerin 489.81
    diglyme 2910.87
    acrylic acid 1089.52
    isopropyl myristate 646.38
    n-butyric acid 2965.38
    acetyl acetate 1432.69
    di(2-ethylhexyl) phthalate 544.3
    ethyl propionate 1629.2
    nitromethane 3021.66
    1,2-diethoxyethane 2901.09
    benzonitrile 1934.23
    trioctyl phosphate 406.66
    1-bromopropane 3146.45
    gamma-valerolactone 3455.13
    n-decanol 594.62
    triethyl phosphate 503.97
    4-methyl-2-pentanol 1361.84
    propionitrile 2533.0
    vinylene carbonate 1555.04
    1,1,2-trichlorotrifluoroethane 2315.65
    DMS 1061.86
    cumene 688.38
    2-octanol 877.17
    2-hexanone 2331.0
    octyl acetate 841.22
    limonene 950.43
    1,2-dimethoxyethane 3155.95
    ethyl orthosilicate 567.71
    tributyl phosphate 576.27
    diacetone alcohol 1796.57
    N,N-dimethylaniline 1019.9
    acrylonitrile 2280.3
    aniline 1549.43
    1,3-propanediol 1415.41
    bromobenzene 2435.87
    dibromomethane 4014.83
    1,1,2,2-tetrachloroethane 5835.96
    2-methyl-cyclohexyl acetate 1121.74
    tetrabutyl urea 648.96
    diisobutyl methanol 753.93
    2-phenylethanol 1337.47
    styrene 1262.63
    dioctyl adipate 780.66
    dimethyl sulfate 659.13
    ethyl butyrate 1710.78
    methyl lactate 591.39
    butyl lactate 1039.32
    diethyl carbonate 939.11
    propanediol butyl ether 1339.46
    triethyl orthoformate 970.14
    p-tert-butyltoluene 552.64
    methyl 4-tert-butylbenzoate 984.5
    morpholine 4589.69
    tert-butylamine 2997.52
    n-dodecanol 414.2
    dimethoxymethane 1662.95
    ethylene carbonate 1348.22
    cyrene 805.93
    2-ethoxyethyl acetate 1747.46
    2-ethylhexyl acetate 2211.61
    1,2,4-trichlorobenzene 1967.96
    4-methylpyridine 3738.15
    dibutyl ether 1600.13
    2,6-dimethyl-4-heptanol 753.93
    DEF 2958.91
    dimethyl isosorbide 1695.92
    tetrachloroethylene 3527.27
    eugenol 1027.94
    triacetin 1180.3
    span 80 1179.78
    1,4-butanediol 617.15
    1,1-dichloroethane 5009.75
    2-methyl-1-pentanol 2374.15
    methyl formate 955.62
    2-methyl-1-butanol 2951.01
    n-decane 168.0
    butyronitrile 3308.95
    3,7-dimethyl-1-octanol 1206.07
    1-chlorooctane 828.42
    1-chlorotetradecane 257.99
    n-nonane 179.26
    undecane 111.09
    tert-butylcyclohexane 436.31
    cyclooctane 268.36
    cyclopentanol 1989.31
    tetrahydropyran 4937.53
    tert-amyl methyl ether 3052.45
    2,5,8-trioxanonane 1716.3
    1-hexene 2646.38
    2-isopropoxyethanol 1550.76
    2,2,2-trifluoroethanol 541.8
    methyl butyrate 2385.69

    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