trans-2-HEXENYL BUTYRATE

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  • Identifiers

    CAS number
    53398-83-7

    Molecular formula
    C10H18O2

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

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1193.0
    • Carbowax: 1465.67

  • Odor profile

    Fruity 94.66%
    Green 87.2%
    Apple 71.76%
    Tropical 67.11%
    Pineapple 61.92%
    Pear 60.36%
    Waxy 58.62%
    Banana 53.54%
    Fresh 51.77%
    Sweet 47.28%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 191.00 to 193.00 °C. @ 760.00 mm Hg

    Flash point est.
    84.59 ˚C

    Solubility expt.

    • Soluble in fats; Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • trans-2-Hexenyl butyrate
    • 53398-83-7
    • (E)-2-Hexenyl butyrate
    • [(E)-hex-2-enyl] butanoate
    • 2-Hexenyl butyrate, (2E)-
    • 2-hexenyl butanoate
    • Butanoic acid, 2-hexenyl ester, (E)-
    • (E)-Hex-2-enyl butyrate
    • trans-2-hexenyl butanoate
    • Butanoic acid, (2E)-2-hexen-1-yl ester
    • (2E)-2-Hexenyl butyrate
    • Butanoic acid, (2E)-2-hexenyl ester
    • Z60BMY964J
    • EINECS 258-515-3
    • (E)-2-Hexenyl butanoate
    • trans-2-Hexenyl n-butyrate
    • (2E)-Hexen-1-yl butyrate
    • AI3-35967
    • (E)-Hex-2-en-1-yl butyrate
    • FEMA NO. 3926
    • WE(6:1(2E)/4:0)
    • (E)-2-Hexen-1-ol, butanoate
    • DTXSID90886052
    • (E)-2-HEXENYL BUTYRATE [FHFI]
    • ((E)-hex-2-enyl) butanoate
    • Butyric Acid trans-2-Hexenyl Ester
    • UNII-Z60BMY964J
    • (2E)-hex-2-en-1-yl butanoate
    • MFCD00036546
    • (E)Hexenyl butanoate
    • (E)2Hexenyl butyrate
    • (E)Hex2enyl butyrate
    • (E)-Hexenyl butanoate
    • n-Butyric acid trans-2-hexen-1-yl ester
    • trans 2Hexenyl butanoate
    • (Z)-2-Hexenyl butanoate
    • trans-2-HEXENYLBUTYRATE
    • SCHEMBL873581
    • SCHEMBL873582
    • (E)-Hex-2-en-1-ylbutyrate
    • FEMA 3926
    • DTXCID30909976
    • CHEBI:180204
    • PCGACKLJNBBQGM-UHFFFAOYSA-N
    • 2-Hexenyl butanoate, isomer # 1
    • 2-Hexenyl Ester(z)-Butanoic Acid
    • Butanoic acid, (2E)2hexenyl ester
    • Butanoic acid, (2E)2hexen1yl ester
    • Butanoic acid, 2hexenyl ester, (E)
    • LMFA07010585
    • HY-W150112
    • LS-13873
    • B1075
    • CS-0206600
    • NS00012573
    • D88749
    • trans-2-Hexenyl butyrate, >=96%, stabilized, FG
    • Q27295045
    • 258-515-3
    • InChI=1/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6

  • Applications

    trans-2-Hexenyl butyrate (CAS 53398-83-7) is a fruity-green ester used broadly as a flavor and fragrance ingredient, delivering crisp apple and pear nuances with ripe banana facets and a fresh leafy lift; in foods and beverages it builds and brightens fruit profiles in soft drinks and juices, candies and chewing gum, dairy and ice cream, baked goods, jams and fruit sauces, and it can refresh natural flavors and smooth grassy or vegetal off-notes in plant-based matrices; in perfumery it works as a top-note material that opens compositions with green, dewy, fruit-forward freshness across citrus, apple-pear, berry, herbal and floral accords, appearing in fine fragrances as well as air care, candles, deodorizing sprays, shampoos and body washes; it is also favored in nature-identical flavor and fragrance designs thanks to its good synergy with hexyl or hexenyl acetates, ethyl butyrate, linalool and cis-3-hexenol, providing strong diffusion and a just-picked fruit impression while helping to mask undesirable base odors.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4930.72
    methanol 5292.75
    isopropanol 4197.4
    water 0.39
    ethyl acetate 4377.49
    n-propanol 3647.67
    acetone 8499.13
    n-butanol 3554.0
    acetonitrile 4788.11
    DMF 6858.18
    toluene 1554.54
    isobutanol 3120.09
    1,4-dioxane 4181.14
    methyl acetate 3167.94
    THF 6171.84
    2-butanone 4782.42
    n-pentanol 2283.4
    sec-butanol 3603.15
    n-hexane 1315.23
    ethylene glycol 482.23
    NMP 4949.54
    cyclohexane 1417.07
    DMSO 6905.99
    n-butyl acetate 3432.0
    n-octanol 1143.17
    chloroform 8010.14
    n-propyl acetate 2579.46
    acetic acid 4523.77
    dichloromethane 7614.59
    cyclohexanone 6489.65
    propylene glycol 856.2
    isopropyl acetate 2401.8
    DMAc 3618.75
    2-ethoxyethanol 1945.0
    isopentanol 3111.9
    n-heptane 383.28
    ethyl formate 2010.05
    1,2-dichloroethane 5727.07
    n-hexanol 2412.16
    2-methoxyethanol 3314.21
    isobutyl acetate 1418.02
    tetrachloromethane 1136.99
    n-pentyl acetate 1718.6
    transcutol 7135.76
    n-heptanol 874.57
    ethylbenzene 978.01
    MIBK 2062.78
    2-propoxyethanol 2578.01
    tert-butanol 4665.58
    MTBE 4189.47
    2-butoxyethanol 1286.59
    propionic acid 2789.03
    o-xylene 893.58
    formic acid 783.6
    diethyl ether 4682.75
    m-xylene 1027.12
    p-xylene 1251.35
    chlorobenzene 2450.49
    dimethyl carbonate 865.82
    n-octane 168.36
    formamide 1256.06
    cyclopentanone 5706.5
    2-pentanone 4461.41
    anisole 1571.33
    cyclopentyl methyl ether 3495.77
    gamma-butyrolactone 5418.41
    1-methoxy-2-propanol 2795.63
    pyridine 4424.86
    3-pentanone 2838.43
    furfural 3369.26
    n-dodecane 119.65
    diethylene glycol 1417.26
    diisopropyl ether 1219.12
    tert-amyl alcohol 3747.57
    acetylacetone 3576.67
    n-hexadecane 141.68
    acetophenone 1466.8
    methyl propionate 2717.41
    isopentyl acetate 2550.58
    trichloroethylene 8896.88
    n-nonanol 934.17
    cyclohexanol 3507.22
    benzyl alcohol 1201.75
    2-ethylhexanol 1386.92
    isooctanol 757.08
    dipropyl ether 1752.66
    1,2-dichlorobenzene 2034.91
    ethyl lactate 762.8
    propylene carbonate 2768.69
    n-methylformamide 2748.92
    2-pentanol 2913.05
    n-pentane 799.35
    1-propoxy-2-propanol 2104.7
    1-methoxy-2-propyl acetate 1916.55
    2-(2-methoxypropoxy) propanol 1269.03
    mesitylene 669.92
    ε-caprolactone 4272.52
    p-cymene 508.53
    epichlorohydrin 5581.75
    1,1,1-trichloroethane 4982.24
    2-aminoethanol 1239.88
    morpholine-4-carbaldehyde 3327.36
    sulfolane 6095.95
    2,2,4-trimethylpentane 291.42
    2-methyltetrahydrofuran 5496.51
    n-hexyl acetate 2467.17
    isooctane 249.02
    2-(2-butoxyethoxy)ethanol 1855.42
    sec-butyl acetate 1599.35
    tert-butyl acetate 2349.69
    decalin 499.83
    glycerin 929.05
    diglyme 3047.74
    acrylic acid 2146.88
    isopropyl myristate 805.5
    n-butyric acid 4689.21
    acetyl acetate 2016.39
    di(2-ethylhexyl) phthalate 613.62
    ethyl propionate 2008.23
    nitromethane 5975.74
    1,2-diethoxyethane 2855.84
    benzonitrile 2089.75
    trioctyl phosphate 485.66
    1-bromopropane 4181.55
    gamma-valerolactone 5228.82
    n-decanol 637.27
    triethyl phosphate 627.9
    4-methyl-2-pentanol 1250.06
    propionitrile 3292.77
    vinylene carbonate 2319.52
    1,1,2-trichlorotrifluoroethane 3372.68
    DMS 1385.85
    cumene 590.15
    2-octanol 757.04
    2-hexanone 2831.52
    octyl acetate 1031.91
    limonene 958.61
    1,2-dimethoxyethane 3790.34
    ethyl orthosilicate 637.25
    tributyl phosphate 705.21
    diacetone alcohol 2176.47
    N,N-dimethylaniline 1032.65
    acrylonitrile 3509.46
    aniline 1894.56
    1,3-propanediol 1868.15
    bromobenzene 2846.36
    dibromomethane 5811.04
    1,1,2,2-tetrachloroethane 7286.81
    2-methyl-cyclohexyl acetate 1199.51
    tetrabutyl urea 907.74
    diisobutyl methanol 732.44
    2-phenylethanol 1189.93
    styrene 1398.65
    dioctyl adipate 1045.17
    dimethyl sulfate 1354.37
    ethyl butyrate 1743.55
    methyl lactate 1020.66
    butyl lactate 1187.63
    diethyl carbonate 1020.42
    propanediol butyl ether 1454.7
    triethyl orthoformate 1016.0
    p-tert-butyltoluene 480.39
    methyl 4-tert-butylbenzoate 1092.88
    morpholine 5833.43
    tert-butylamine 3213.46
    n-dodecanol 468.87
    dimethoxymethane 2793.21
    ethylene carbonate 2013.7
    cyrene 964.75
    2-ethoxyethyl acetate 1806.7
    2-ethylhexyl acetate 1876.44
    1,2,4-trichlorobenzene 2120.38
    4-methylpyridine 4505.54
    dibutyl ether 1951.66
    2,6-dimethyl-4-heptanol 732.44
    DEF 4318.19
    dimethyl isosorbide 1828.58
    tetrachloroethylene 4228.17
    eugenol 1067.08
    triacetin 1627.95
    span 80 1342.85
    1,4-butanediol 778.69
    1,1-dichloroethane 6086.91
    2-methyl-1-pentanol 2012.5
    methyl formate 1780.6
    2-methyl-1-butanol 2856.57
    n-decane 225.91
    butyronitrile 4303.96
    3,7-dimethyl-1-octanol 1122.42
    1-chlorooctane 959.17
    1-chlorotetradecane 324.04
    n-nonane 241.43
    undecane 158.06
    tert-butylcyclohexane 430.19
    cyclooctane 336.51
    cyclopentanol 3199.87
    tetrahydropyran 6606.86
    tert-amyl methyl ether 2578.97
    2,5,8-trioxanonane 1957.17
    1-hexene 3232.16
    2-isopropoxyethanol 1517.97
    2,2,2-trifluoroethanol 975.81
    methyl butyrate 3126.83

    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
Mandarin 2 8008-31-9 Citrus deliciosa Tenore (C. reticulata Blanco, cv.mandarin), fam. Rutaceae 0.07%
Rosemary (Japan) 8000-25-7 Rosmarinus officinalis L., fam. Lamiaceae (Labiatae) 0.03%
Ambarella fruit (Brazil) Spondias cytherea Sonnerat, fam. Anarcardiaceae 0.15%
Mango (Cameroon) headspace of ripe fruit 90063-86-0 Mangifera indica L., fam. Anacardiaceae 0.14%