3-Hexenyl acetate, (3E)-

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  • Identifiers

    CAS number
    3681-82-1

    Molecular formula
    C8H14O2

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

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 1004.0
    • Carbowax: 1315.0

  • Odor profile

    Green 95.58%
    Fruity 94.48%
    Sweet 72.96%
    Apple 68.4%
    Fresh 68.36%
    Banana 62.06%
    Tropical 60.87%
    Pear 59.42%
    Vegetable 54.94%
    Melon 53.29%

    Scent© AI

  • Properties

    XLogP3-AA
    1.9

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    172°C

    Flash point est.
    60.52 ˚C

    Solubility expt.

    • Practically insoluble to insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • trans-3-Hexenyl acetate
    • 3681-82-1
    • [(E)-hex-3-enyl] acetate
    • (E)-hex-3-en-1-yl acetate
    • 3-Hexen-1-ol, acetate, (E)-
    • (E)-3-Hexen-1-yl acetate
    • (E)-3-Hexenyl acetate
    • (E)-Hex-3-enyl acetate
    • 3E-Hexenyl acetate
    • 3-Hexen-1-ol, 1-acetate
    • (E)-3-Hexen-1-ol acetate
    • 3-Hexenyl acetate, (3E)-
    • (3E)-Hexenyl acetate
    • 1708-82-3
    • (3E)-3-Hexenyl acetate
    • 3-Hexen-1-ol, acetate
    • E556G2EOZD
    • 3-Hexen-1-ol, 1-acetate, (3E)-
    • (E)-3-Hexenol acetate
    • 3-Hexen-1-ol, acetate, (3E)-
    • EINECS 216-965-8
    • EINECS 222-962-2
    • (E)-Hex-3-enol acetate
    • AI3-33358
    • trans-3-Hexen-1-ol, acetate
    • FEMA NO. 4413
    • DTXSID00880889
    • 3-HEXENYL ACETATE, TRANS-
    • TRANS-3-HEXEN-1-OL ACETATE
    • 3-Hexen-1-ol,1-acetate, (3E)-
    • TRANS-3-HEXENYL ACETATE [FHFI]
    • ACETIC ACID TRANS-3-HEXENYL ESTER
    • ((E)-hex-3-enyl) acetate
    • UNII-E556G2EOZD
    • hexenyl acetate (3e-)
    • Acetate(E)-3-Hexen-1-ol
    • trans-3-hexen-1-yl acetate
    • (3E)-3-Hexenyl acetate #
    • SCHEMBL113310
    • SCHEMBL316945
    • Acetate(3E)-3-Hexen-1-ol
    • 1-Acetate(3E)-3-Hexen-1-ol
    • DTXCID20209770
    • CHEBI:180297
    • LMFA07010179
    • acetic acid (E)-3-hexen-1-yl ester
    • acetic acid trans-3-hexen-1-yl ester
    • AKOS006229485
    • LS-13476
    • NS00082468
    • Q27276882

  • Applications

    trans-3-Hexenyl acetate (CAS 3681-82-1) is a naturally occurring green-leaf ester, obtained from mint, green tea, jasmine or synthesized, and is widely used in flavour technology to impart a fresh-cut grass note to chewing gum, soft drinks, teas, confectionery, dairy desserts and mouthwashes; in perfumery and cosmetics it serves as a volatile top note that delivers a clean, verdant impression and blends well with citrus, white-flower, herbal and woody accords; in tobacco it boosts the “fresh cut grass” aftertaste, while in agriculture and post-harvest science it is investigated as a semiochemical that attracts pollinators, repels pests and acts as an “alarm” signal priming plant defenses; in laboratories it is employed as a reference compound for green leaf volatiles in studies of plant communication, ecology and biosensors; its high volatility and low odour threshold mean only trace levels (ppm) are required, and its FEMA GRAS and IFRA status classify it as a safe additive when used within regulatory limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1166.55
    methanol 1237.31
    isopropanol 881.83
    water 1.59
    ethyl acetate 621.4
    n-propanol 789.4
    acetone 1300.89
    n-butanol 729.02
    acetonitrile 688.53
    DMF 2054.26
    toluene 300.63
    isobutanol 546.46
    1,4-dioxane 1207.12
    methyl acetate 591.42
    THF 1621.15
    2-butanone 790.42
    n-pentanol 502.89
    sec-butanol 677.08
    n-hexane 188.69
    ethylene glycol 283.71
    NMP 1630.58
    cyclohexane 140.72
    DMSO 2041.45
    n-butyl acetate 425.02
    n-octanol 219.88
    chloroform 1394.63
    n-propyl acetate 336.46
    acetic acid 1123.67
    dichloromethane 1180.89
    cyclohexanone 1073.44
    propylene glycol 413.75
    isopropyl acetate 403.93
    DMAc 1566.36
    2-ethoxyethanol 679.04
    isopentanol 572.64
    n-heptane 58.3
    ethyl formate 319.83
    1,2-dichloroethane 783.4
    n-hexanol 459.02
    2-methoxyethanol 1195.68
    isobutyl acetate 234.5
    tetrachloromethane 207.71
    n-pentyl acetate 260.16
    transcutol 2553.11
    n-heptanol 153.84
    ethylbenzene 174.56
    MIBK 376.18
    2-propoxyethanol 735.17
    tert-butanol 1088.27
    MTBE 779.47
    2-butoxyethanol 324.12
    propionic acid 686.99
    o-xylene 207.93
    formic acid 363.87
    diethyl ether 762.18
    m-xylene 235.29
    p-xylene 209.15
    chlorobenzene 405.9
    dimethyl carbonate 207.03
    n-octane 21.88
    formamide 457.37
    cyclopentanone 1243.51
    2-pentanone 693.82
    anisole 397.93
    cyclopentyl methyl ether 802.52
    gamma-butyrolactone 1159.65
    1-methoxy-2-propanol 936.05
    pyridine 813.32
    3-pentanone 471.85
    furfural 865.45
    n-dodecane 20.49
    diethylene glycol 583.64
    diisopropyl ether 199.58
    tert-amyl alcohol 806.71
    acetylacetone 746.56
    n-hexadecane 23.18
    acetophenone 340.05
    methyl propionate 499.09
    isopentyl acetate 404.09
    trichloroethylene 1329.87
    n-nonanol 186.32
    cyclohexanol 677.35
    benzyl alcohol 324.25
    2-ethylhexanol 257.1
    isooctanol 134.25
    dipropyl ether 280.42
    1,2-dichlorobenzene 362.11
    ethyl lactate 185.14
    propylene carbonate 526.75
    n-methylformamide 669.37
    2-pentanol 497.1
    n-pentane 113.85
    1-propoxy-2-propanol 491.85
    1-methoxy-2-propyl acetate 431.56
    2-(2-methoxypropoxy) propanol 461.03
    mesitylene 149.38
    ε-caprolactone 822.25
    p-cymene 102.83
    epichlorohydrin 1148.31
    1,1,1-trichloroethane 721.87
    2-aminoethanol 528.72
    morpholine-4-carbaldehyde 1216.14
    sulfolane 1582.05
    2,2,4-trimethylpentane 62.53
    2-methyltetrahydrofuran 1241.82
    n-hexyl acetate 448.71
    isooctane 46.0
    2-(2-butoxyethoxy)ethanol 618.77
    sec-butyl acetate 258.19
    tert-butyl acetate 504.21
    decalin 87.87
    glycerin 526.29
    diglyme 921.77
    acrylic acid 574.52
    isopropyl myristate 159.53
    n-butyric acid 804.49
    acetyl acetate 387.31
    di(2-ethylhexyl) phthalate 175.19
    ethyl propionate 323.45
    nitromethane 1320.93
    1,2-diethoxyethane 629.18
    benzonitrile 387.62
    trioctyl phosphate 113.88
    1-bromopropane 576.64
    gamma-valerolactone 1276.6
    n-decanol 135.01
    triethyl phosphate 150.94
    4-methyl-2-pentanol 252.45
    propionitrile 522.42
    vinylene carbonate 439.72
    1,1,2-trichlorotrifluoroethane 916.91
    DMS 349.54
    cumene 122.51
    2-octanol 122.55
    2-hexanone 441.9
    octyl acetate 200.18
    limonene 188.87
    1,2-dimethoxyethane 980.56
    ethyl orthosilicate 157.94
    tributyl phosphate 172.61
    diacetone alcohol 599.96
    N,N-dimethylaniline 287.0
    acrylonitrile 604.36
    aniline 474.52
    1,3-propanediol 646.18
    bromobenzene 433.59
    dibromomethane 879.79
    1,1,2,2-tetrachloroethane 1241.9
    2-methyl-cyclohexyl acetate 268.1
    tetrabutyl urea 223.18
    diisobutyl methanol 147.15
    2-phenylethanol 286.56
    styrene 235.01
    dioctyl adipate 266.3
    dimethyl sulfate 428.17
    ethyl butyrate 272.37
    methyl lactate 309.61
    butyl lactate 236.19
    diethyl carbonate 189.42
    propanediol butyl ether 456.02
    triethyl orthoformate 211.72
    p-tert-butyltoluene 108.77
    methyl 4-tert-butylbenzoate 298.89
    morpholine 1544.46
    tert-butylamine 699.07
    n-dodecanol 100.56
    dimethoxymethane 731.1
    ethylene carbonate 366.37
    cyrene 395.09
    2-ethoxyethyl acetate 399.65
    2-ethylhexyl acetate 320.52
    1,2,4-trichlorobenzene 455.61
    4-methylpyridine 828.27
    dibutyl ether 310.55
    2,6-dimethyl-4-heptanol 147.15
    DEF 840.82
    dimethyl isosorbide 653.88
    tetrachloroethylene 725.5
    eugenol 310.94
    triacetin 422.0
    span 80 409.16
    1,4-butanediol 259.42
    1,1-dichloroethane 832.84
    2-methyl-1-pentanol 445.58
    methyl formate 394.36
    2-methyl-1-butanol 544.74
    n-decane 33.88
    butyronitrile 574.44
    3,7-dimethyl-1-octanol 236.15
    1-chlorooctane 147.66
    1-chlorotetradecane 59.87
    n-nonane 34.16
    undecane 25.42
    tert-butylcyclohexane 88.3
    cyclooctane 43.82
    cyclopentanol 721.34
    tetrahydropyran 1208.38
    tert-amyl methyl ether 574.44
    2,5,8-trioxanonane 709.83
    1-hexene 463.82
    2-isopropoxyethanol 473.82
    2,2,2-trifluoroethanol 294.19
    methyl butyrate 429.62

    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
Chervil (France) 8000-44-0 Anthriscus cerefolium (L.) Hoffm. (Cerefolium sativum Lam.), fam. Apiaceae 0.1%
Guava fruit (Egypt) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.55%
Rue (Egypt) 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.02%