2-Hexenoic acid, 3-methylbutyl ester, (2E)-

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  • Identifiers

    CAS number
    72928-34-8

    Molecular formula
    C11H20O2

    SMILES
    CCC/C=C/C(=O)OCCC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 93.28%
    Green 82.44%
    Apple 67.58%
    Tropical 51.72%
    Pear 51.63%
    Pineapple 49.58%
    Waxy 47.94%
    Banana 44.13%
    Fresh 42.63%
    Winey 40.95%

     

    Flavor
    Fruity 75.6%
    Green 71.39%
    Apple 47.98%
    Tropical 42.3%
    Pear 38.03%
    Waxy 35.74%
    Pineapple 34.64%
    Fatty 32.99%
    Sweet 32.1%
    Fruit 28.78%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.44 (neutral)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    227°C

    Flash point

    • 88.32 ˚C est.

  • Synonyms

    • Isoamyl trans-2-hexenoate
    • 2-Hexenoic acid, 3-methylbutyl ester, (2E)-
    • EINECS 277-068-5
    • DTXSID30888318
    • RefChem:472892
    • DTXCID001027598
    • 72928-34-8
    • 3-Methylbutyl (E)-hex-2-enoate
    • 3-METHYLBUTYL (2E)-HEX-2-ENOATE
    • 3-methylbutyl e-2-hexenoate
    • 3-Methylbutyl(E)-hex-2-enoate
    • WLQBAWNOQKUECX-VOTSOKGWSA-N
    • NS00061688
    • 72928-34-8

  • Applications

    2-Hexenoic acid, 3-methylbutyl ester, (2E)- CAS 72928-34-8 is primarily used as a fragrance ingredient in perfumery and fragrance formulations, contributing fruity notes; it is commonly evaluated for use in flavor formulations as an aroma compound; in cosmetics and personal care it serves as a fragrance component; in household products and cleaners it is employed to impart a pleasant, long-lasting scent; in industrial manufacturing it can function as an intermediate in organic synthesis and, in some polymer or coating systems, as a plasticizer or co-monomer; overall, applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4408.1
    methanol 3719.34
    isopropanol 3090.19
    water 0.43
    ethyl acetate 3162.05
    n-propanol 2768.13
    acetone 5057.01
    n-butanol 2641.74
    acetonitrile 2556.04
    DMF 4322.7
    toluene 875.73
    isobutanol 2077.88
    1,4-dioxane 3309.78
    methyl acetate 2161.57
    THF 6173.65
    2-butanone 3285.54
    n-pentanol 1515.72
    sec-butanol 2412.28
    n-hexane 425.28
    ethylene glycol 372.3
    NMP 3422.44
    cyclohexane 754.35
    DMSO 3901.02
    n-butyl acetate 2446.11
    n-octanol 667.52
    chloroform 5293.81
    n-propyl acetate 1496.43
    acetic acid 3157.63
    dichloromethane 4935.12
    cyclohexanone 4653.16
    propylene glycol 789.88
    isopropyl acetate 1788.22
    DMAc 2494.26
    2-ethoxyethanol 1411.59
    isopentanol 2189.26
    n-heptane 198.63
    ethyl formate 1550.7
    1,2-dichloroethane 3728.69
    n-hexanol 1846.64
    2-methoxyethanol 3059.3
    isobutyl acetate 912.9
    tetrachloromethane 611.07
    n-pentyl acetate 1047.31
    transcutol 5195.85
    n-heptanol 618.09
    ethylbenzene 495.32
    MIBK 1414.76
    2-propoxyethanol 2192.83
    tert-butanol 3449.76
    MTBE 2523.7
    2-butoxyethanol 994.51
    propionic acid 1838.5
    o-xylene 530.97
    formic acid 581.35
    diethyl ether 2487.33
    m-xylene 615.15
    p-xylene 686.81
    chlorobenzene 1625.13
    dimethyl carbonate 573.42
    n-octane 71.54
    formamide 923.77
    cyclopentanone 4378.46
    2-pentanone 2890.19
    anisole 1021.59
    cyclopentyl methyl ether 2511.84
    gamma-butyrolactone 4106.59
    1-methoxy-2-propanol 2440.94
    pyridine 3083.79
    3-pentanone 1751.84
    furfural 2640.56
    n-dodecane 56.1
    diethylene glycol 1281.11
    diisopropyl ether 742.54
    tert-amyl alcohol 2582.35
    acetylacetone 2652.23
    n-hexadecane 66.44
    acetophenone 976.88
    methyl propionate 1805.27
    isopentyl acetate 2006.46
    trichloroethylene 6670.6
    n-nonanol 568.81
    cyclohexanol 2435.58
    benzyl alcohol 886.63
    2-ethylhexanol 1026.59
    isooctanol 520.74
    dipropyl ether 1060.53
    1,2-dichlorobenzene 1333.93
    ethyl lactate 557.2
    propylene carbonate 2233.21
    n-methylformamide 1699.24
    2-pentanol 1849.59
    n-pentane 315.15
    1-propoxy-2-propanol 1732.98
    1-methoxy-2-propyl acetate 1735.5
    2-(2-methoxypropoxy) propanol 1037.39
    mesitylene 408.95
    ε-caprolactone 3246.37
    p-cymene 361.82
    epichlorohydrin 4735.66
    1,1,1-trichloroethane 3337.13
    2-aminoethanol 991.75
    morpholine-4-carbaldehyde 2626.08
    sulfolane 4019.95
    2,2,4-trimethylpentane 158.71
    2-methyltetrahydrofuran 4857.7
    n-hexyl acetate 1608.17
    isooctane 136.21
    2-(2-butoxyethoxy)ethanol 1479.45
    sec-butyl acetate 1050.48
    tert-butyl acetate 1791.55
    decalin 260.22
    glycerin 799.75
    diglyme 2432.73
    acrylic acid 1325.01
    isopropyl myristate 541.83
    n-butyric acid 3443.03
    acetyl acetate 1587.94
    di(2-ethylhexyl) phthalate 471.45
    ethyl propionate 1268.15
    nitromethane 4016.72
    1,2-diethoxyethane 1782.08
    benzonitrile 1342.43
    trioctyl phosphate 354.84
    1-bromopropane 2230.0
    gamma-valerolactone 4371.92
    n-decanol 402.48
    triethyl phosphate 445.34
    4-methyl-2-pentanol 893.76
    propionitrile 1744.53
    vinylene carbonate 1757.68
    1,1,2-trichlorotrifluoroethane 2410.8
    DMS 952.88
    cumene 358.27
    2-octanol 473.71
    2-hexanone 1628.56
    octyl acetate 688.57
    limonene 696.45
    1,2-dimethoxyethane 2737.27
    ethyl orthosilicate 433.15
    tributyl phosphate 495.37
    diacetone alcohol 1868.64
    N,N-dimethylaniline 639.8
    acrylonitrile 1819.25
    aniline 1228.15
    1,3-propanediol 1705.58
    bromobenzene 1751.47
    dibromomethane 3487.89
    1,1,2,2-tetrachloroethane 5303.46
    2-methyl-cyclohexyl acetate 936.86
    tetrabutyl urea 604.34
    diisobutyl methanol 581.66
    2-phenylethanol 991.31
    styrene 692.5
    dioctyl adipate 780.71
    dimethyl sulfate 828.69
    ethyl butyrate 1325.07
    methyl lactate 813.82
    butyl lactate 815.34
    diethyl carbonate 769.69
    propanediol butyl ether 1069.83
    triethyl orthoformate 749.76
    p-tert-butyltoluene 359.31
    methyl 4-tert-butylbenzoate 829.34
    morpholine 5005.55
    tert-butylamine 2068.69
    n-dodecanol 302.68
    dimethoxymethane 1952.29
    ethylene carbonate 1593.56
    cyrene 773.78
    2-ethoxyethyl acetate 1292.73
    2-ethylhexyl acetate 1386.38
    1,2,4-trichlorobenzene 1583.32
    4-methylpyridine 3028.25
    dibutyl ether 1015.75
    2,6-dimethyl-4-heptanol 581.66
    DEF 2717.01
    dimethyl isosorbide 1612.42
    tetrachloroethylene 2896.64
    eugenol 789.24
    triacetin 1094.02
    span 80 1128.96
    1,4-butanediol 542.41
    1,1-dichloroethane 3915.04
    2-methyl-1-pentanol 1298.31
    methyl formate 1171.02
    2-methyl-1-butanol 1952.85
    n-decane 98.71
    butyronitrile 2457.66
    3,7-dimethyl-1-octanol 772.55
    1-chlorooctane 481.34
    1-chlorotetradecane 184.97
    n-nonane 100.85
    undecane 71.81
    tert-butylcyclohexane 226.56
    cyclooctane 180.48
    cyclopentanol 2378.87
    tetrahydropyran 4775.43
    tert-amyl methyl ether 1509.95
    2,5,8-trioxanonane 1565.13
    1-hexene 1259.44
    2-isopropoxyethanol 1034.64
    2,2,2-trifluoroethanol 618.15
    methyl butyrate 1918.46

    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