3-Hexenylacetate

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  • Identifiers

    CAS number
    3681-71-8

    Molecular formula
    C8H14O2

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

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 1009.67
    • Carbowax: 1313.43

  • 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

    pKa est.
    8.79 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 75.00 to 76.00 °C. @ 23.00 mm Hg

    Flash point est.
    60.52 ˚C

    Solubility expt.

    • 0.9 g/L @ 20 °C (exp)
    • 1 ml in 1 ml 95% alcohol (in ethanol)

  • Synonyms

    • cis-3-Hexenyl acetate
    • 3681-71-8
    • (Z)-3-HEXENYL ACETATE
    • 3-Hexenylacetate
    • (Z)-Hex-3-enyl acetate
    • [(Z)-hex-3-enyl] acetate
    • 3-Hexen-1-ol, acetate, (Z)-
    • (3Z)-3-Hexenyl acetate
    • cis-3-Hexen-1-yl acetate
    • cis-3-Hexenol acetate
    • cis-3-Hexenyl ethanoate
    • (3Z)-hex-3-en-1-yl acetate
    • 3-Hexenyl acetate, cis-
    • 3Z-hexenyl acetate
    • 3-Hexenyl acetate, (Z)-
    • 3-Hexen-1-ol, acetate, (3Z)-
    • FEMA No. 3171
    • (Z)-3-hexenol acetate
    • 3-hexenyl acetate
    • EINECS 222-960-1
    • 6INA6GC5I6
    • cis-3-Hexen-1-yl acetate (natural)
    • (Z)-3-Hexen-1-ol acetate
    • BRN 1721854
    • (Z)-hex-3-en-1-yl acetate
    • DTXSID0041484
    • Acetic acid cis-3-hexenyl ester
    • AI3-34392
    • 3(Z)-Hexenyl acetate
    • cis-hex-3-enyl acetate
    • 3-Hexenol acetate, cis
    • Hex-3(Z)-enyl acetate
    • cis-3-Hexenyl-1-Acetate
    • Z-Hex-3-en-1-yl acetate
    • cis-3-Hexen-1-ol, acetate
    • (Z)-3-Hexen-1-yl, acetate
    • DTXCID8021484
    • CHEBI:61316
    • EC 222-960-1
    • 3-02-00-00287 (Beilstein Handbook Reference)
    • 3-HEXENYL ACETATE, (3Z)-
    • CIS 3 HEXENYL ACETATE NATURAL
    • 3-Hexen-1-ol, 1-acetate, (3Z)-
    • 3-hexen-1-yl acetate
    • 1708-82-3
    • UNII-6INA6GC5I6
    • (3Z)-C-3-Hexenyl acetate
    • (Z)-3-hexen-1-yl acetate
    • MFCD00036563
    • z3HAC
    • cis 3-Hexenyl acetate
    • fema 3171
    • (cis)-3-Hexenyl acetate
    • (3Z)-hex-3-enyl acetate
    • Acetate(Z)-3-Hexen-1-ol
    • (3Z)-3-Hexenyl acetate #
    • SCHEMBL113309
    • Acetate(3Z)-3-Hexen-1-ol
    • (3Z)-3-Hexen-1-ol acetate
    • cis-3-Hexenyl acetate, natural
    • CHEMBL2251454
    • 1-Acetate(3Z)-3-Hexen-1-ol
    • Tox21_302290
    • LMFA07010181
    • AKOS025405270
    • (Z)-3-HEXENYL ACETATE [FCC]
    • NCGC00255643-01
    • CAS-3681-71-8
    • CIS-3-HEXEN-1-YL ACETATE [FHFI]
    • cis-3-Hexenyl acetate, analytical standard
    • DB-254247
    • A0888
    • NS00008923
    • cis-3-Hexenyl acetate, natural, >=95%, FG
    • C19757
    • D88345
    • Q1368869
    • cis-3-Hexenyl acetate, >=98%, stabilized, FCC, FG

  • Applications

    cis-3-Hexenyl acetate (CAS 3681-71-8), also known as the “green-leaf ester,” is a naturally occurring aroma compound present in young plant foliage; in the flavor and fragrance industry it is broadly employed to deliver a fresh, natural green note to fine perfumes, personal-care products, soaps, cleaners, scented candles and air fresheners, and it serves as a flavouring agent in foods and beverages such as chewing gum, ready-to-drink teas, non-alcoholic beers, confectionery, sauces and liquid seasonings; in agriculture this compound is investigated as a semiochemical for pollinator attraction and biological pest control, helping to reduce pesticide use; additionally, cis-3-Hexenyl acetate is integrated into smart packaging as a freshness indicator for produce, acts as an intermediate in the synthesis of other natural esters, and is utilised in aromatherapy to evoke sensations of freshness, relaxation and mental clarity.

  • 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
Roman chamomile (India) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.01%
Coronilla emerus headspace Coronilla emerus L., fam. Leguminosae 1.0%
Eugenia javanica Eugenia javanica Lamk., fam. Myrtaceae 0.6%
Fern, sweet 1 Comptonia peregrina (L.) Coulter, fam. Pteridophytae 0.41%
Fern, sweet 2 Comptonia peregrina (L.) Coulter, fam. Pteridophytae 0.41%
Geranium (China, Yunnan) 1 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaciae 0.02%
Geranium (China, Yunnan) 2 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.03%
Geranium (China, Yunnan) 3 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.05%
Geranium (China, Yunnan) 4 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.02%
Jasmine sambac (Indonesia) Jasminum sambac (L.) Aiton, fam. Oleaceae 0.05%
Jasmine, Living Flower Headspace 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.2%
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 0.1%
Narcissus tazetta absolute 3 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 1.08%
Rosa chinensis (headspace), China Rosa chinensis Jacq., fam. Rosaceae 1.13%
Apple flower Malus arnoldiana (Rehd) Sarg. var. Redgold, fam. Rosaceae 0.12%
Eucalyptus brassiana Eucalyptus brassiana S.T. Blake, fam. Myrtaceae 0.03%
Gaura drummondii flower Gaura drummondii L., fam. Oenotheraceae 1.5%
Etrog, leaf Citrus medica L., cultivar ethrog Engl., fam. Rutaceae 0.38%
Guava fruit (Egypt) 91770-12-6 Psidium guajava L., fam. Myrtaceae 11.0%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.03%
Narcissus poeticus absolute 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 0.5%
Osmanthus headspace (living flowers) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.3%
Osmanthus headspace (picked flowers) 1 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 1.52%
Osmanthus headspace (picked flowers) 2 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 6.14%
Rue (Egypt) 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.1%
Jasmine absolute (Japan) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 1.3%
Strawberry leaf 1 90131-36-5 Fragaria x ananassa Duch., cultivar Bounty, fam. Rosaceae 3.0%
Strawberry leaf 2 90131-36-5 Fragaria x ananassa Duch., cultivar Honeoye, fam. Rosaceae 5.0%
Strawberry leaf 3 90131-36-5 Fragaria x ananassa Duch., cultivar Kent, fam. Rosaceae 4.65%
Ageratum conyzoides (Ghana) 85480-32-6 Ageratum conyzoides L., fam. Asteraceae (Compositae) 0.02%
Lemon (India) 1 84929-31-7 Citrus limon (L.) Burm. f., cultivar "Plant Lemon-1", fam. Rutaceae 0.01%
Rose headspace 1 8007-01-0 Rosa damascena Mill., cv. Othello, fam. Rosaceae 1.1%
Cornmint (Mentha arvensis) (India) 3 Shivalik 68917-18-0 Mentha arvensis (L.) var. piperascens Malinv., fam. Lamiaceae (Labiatae) 0.04%
Wormwood (Mugwort) (U.S.A.) 3 8008-93-3 Artemisia absinthium L., fam. Asteraceae (Compositae) 0.96%
Lilac, White, Picked Flower Headspace 1 Syringa vulgaris L., fam. Oleaceae 0.46%
Lilac, White, Picked Flower Headspace 2 Syringa vulgaris L., fam. Oleaceae 0.11%
Lilac, Purple, Picked Flower Headspace 3 Syringa vulgaris L., fam. Oleaceae 0.08%
Daylily, Headspace Living Flower 1 Hemerocallis minor hybrid, fam. Liliaceae 0.01%
Daylily, Headspace Living Flower 2 Hemerocallis, ssp. Satin Glass, fam. Liliaceae 0.43%
Valerian, Living Flowers Valeriana officinalis L., fam. Valerianaceae 8.12%
Valerian, Picked Flowers Valeriana officinalis L., fam. Valerianaceae 0.2%
Valerian, Flower Valeriana officinalis L., fam. Valerianaceae 4.51%
Chamomile, german (Germany) 1 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 0.01%
Chamomile, german (Germany) 2, Living Flower 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 6.95%
Hyacinth, picked flower headspace 1b Hyacinthus orientalis L., fam. Liliaceae 0.03%
Jasmine sambac headspace Jasminum sambac (L.) Aiton, fam. Oleaceae 1.5%
Lemon leaf (petitgrain) 2 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.01%
Blumea brevipes Blumea brevipes (Oliv. & Hiern) Willd., fam. Asteraceae (Compositae) 0.05%
Meyer lemon leaf (Russia) 2 Citrus limon x Citrus sinensis, fam. Rutaceae 0.07%
Chaenomeles speciosa (Flowering Quince) Chaenameles speciosa Nakai, fam. Rosaceae 1.44%