3-Hexenyl benzoate, (3Z)-

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  • Identifiers

    CAS number
    25152-85-6

    Molecular formula
    C13H16O2

    SMILES
    CC/C=C\CCOC(=O)C1=CC=CC=C1

    Retention indicies (RI)

    • DB5: 1571.14
    • Carbowax: 2132.25

  • Odor profile

    Fragrance
    Green 94.71%
    Floral 76.52%
    Balsamic 74.6%
    Herbal 69.01%
    Sweet 62.25%
    Fresh 60.18%
    Woody 59.02%
    Leafy 54.0%
    Cortex 43.56%
    Vegetable 39.52%

     

    Flavor
    Green 82.83%
    Fresh 59.95%
    Balsam 57.21%
    Floral 51.91%
    Leaf 47.74%
    Waxy 46.14%
    Fatty 39.79%
    Oily 35.5%
    Sweet 35.19%
    Hyacinth 31.19%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    6.66 (neutral)

    Molecular weight
    204.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point

    • 105.00 °C. @ 1.00 mm Hg

    Flash point

    • 131.94 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in organic solvents, fats, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • cis-3-Hexenyl benzoate
    • 25152-85-6
    • (3Z)-Hex-3-en-1-yl benzoate
    • FEMA No. 3688
    • (Z)-3-Hexenyl benzoate
    • 3-Hexenyl benzoate, (Z)-
    • 3-Hexen-1-ol, benzoate, (Z)-
    • [(Z)-hex-3-enyl] benzoate
    • (Z)-Hex-3-en-1-yl benzoate
    • 3-Hexenyl benzoate, cis-
    • (Z)-Hex-3-enyl benzoate
    • 3-Hexenyl benzoate, (3Z)-
    • Benzoic Acid cis-3-Hexen-1-yl Ester
    • 3-Hexen-1-ol, 1-benzoate, (3Z)-
    • EINECS 246-669-4
    • DTXSID3047554
    • AI3-35958
    • P4871S0YA9
    • BENZOIC ACID, 3-HEXENYL ESTER, (Z)-
    • (3Z)-3-Hexenyl benzoate
    • cis-3-Hexen-1-yl Benzoate
    • DTXCID1027554
    • 3-Hexen-1-ol, benzoate, (3Z)-
    • (z)-3-hexen-1-yl benzoate
    • UNII-P4871S0YA9
    • MFCD00036526
    • 3Z-Hexenyl Benzoate
    • cis-Hexenyl-3-benzoate
    • 3-Hexen-1-ol benzoate
    • Hex-3(Z)-enyl benzoate
    • cis-3-HEXENYLBENZOATE
    • [(Z)-hex-3-enyl]benzoate
    • Z-Hex-3-en-1-yl benzoate
    • SCHEMBL130434
    • (3Z)-3-Hexenyl benzoate #
    • (Z)-3-Hexen-1-ol benzoate
    • (Z)-3-Hexen-1-yl-benzoate
    • CHEMBL3182851
    • BCOXBEHFBZOJJZ-ARJAWSKDSA-
    • FEMA 3688
    • Benzoic acid cis-3-hexenyl ester
    • 3-Hexenyl ester(Z)-Benzoic acid
    • CHEBI:156235
    • Tox21_302663
    • AKOS027320426
    • NCGC00256635-01
    • AS-60781
    • CAS-25152-85-6
    • B1039
    • NS00012571
    • 3-Hexen-1-ol, benzoate, (Z)-(8CI,9CI)
    • D88740
    • cis-3-Hexenyl benzoate, >=97%, stabilized, FG
    • Q27286127
    • InChI=1/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
    • Hexenyl-cis-3-benzoate

  • Applications

    3-Hexenyl benzoate, (3Z)- is primarily used as a fragrance ingredient and odorant in perfumery, where it can contribute green, fresh notes and may serve as a fixative in some formulations. It is also employed in cosmetics and personal care products to impart a characteristic fragrance. In household products such as cleaners and air fresheners, it provides fragrance and helps sustain aroma. In coatings and inks, it can function as a scented additive to impart aroma during application and curing. In polymers/plastics processing, it may be used as a fragrance additive or processing aid to introduce scent into molded or extruded products. Additionally, it may be used as an intermediate in fragrance synthesis for preparing related aroma compounds. Subject to local regulations and formulation limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1202.77
    methanol 1276.05
    isopropanol 675.79
    water 0.11
    ethyl acetate 2224.87
    n-propanol 902.19
    acetone 2820.89
    n-butanol 919.87
    acetonitrile 2110.49
    DMF 3313.84
    toluene 1283.23
    isobutanol 706.87
    1,4-dioxane 1590.26
    methyl acetate 1653.2
    THF 1887.58
    2-butanone 2140.6
    n-pentanol 612.95
    sec-butanol 765.41
    n-hexane 169.86
    ethylene glycol 90.01
    NMP 2147.39
    cyclohexane 290.88
    DMSO 2727.39
    n-butyl acetate 1355.4
    n-octanol 276.85
    chloroform 4506.19
    n-propyl acetate 1196.83
    acetic acid 950.15
    dichloromethane 5796.95
    cyclohexanone 2575.43
    propylene glycol 158.53
    isopropyl acetate 1017.2
    DMAc 2071.32
    2-ethoxyethanol 727.42
    isopentanol 765.78
    n-heptane 67.21
    ethyl formate 815.82
    1,2-dichloroethane 4668.19
    n-hexanol 625.56
    2-methoxyethanol 1133.44
    isobutyl acetate 642.28
    tetrachloromethane 355.15
    n-pentyl acetate 625.95
    transcutol 3618.03
    n-heptanol 246.21
    ethylbenzene 522.05
    MIBK 842.41
    2-propoxyethanol 869.11
    tert-butanol 816.47
    MTBE 1145.51
    2-butoxyethanol 469.45
    propionic acid 749.21
    o-xylene 505.59
    formic acid 179.74
    diethyl ether 2014.17
    m-xylene 583.37
    p-xylene 555.47
    chlorobenzene 1720.18
    dimethyl carbonate 588.67
    n-octane 35.7
    formamide 486.24
    cyclopentanone 2492.08
    2-pentanone 1869.38
    anisole 1018.5
    cyclopentyl methyl ether 1230.85
    gamma-butyrolactone 2392.49
    1-methoxy-2-propanol 888.42
    pyridine 2556.25
    3-pentanone 1434.62
    furfural 1656.51
    n-dodecane 31.02
    diethylene glycol 458.84
    diisopropyl ether 403.19
    tert-amyl alcohol 751.06
    acetylacetone 1569.16
    n-hexadecane 37.51
    acetophenone 929.35
    methyl propionate 1572.12
    isopentyl acetate 998.46
    trichloroethylene 6632.7
    n-nonanol 246.84
    cyclohexanol 883.3
    benzyl alcohol 624.72
    2-ethylhexanol 373.76
    isooctanol 218.95
    dipropyl ether 553.54
    1,2-dichlorobenzene 1366.46
    ethyl lactate 335.97
    propylene carbonate 1199.3
    n-methylformamide 1165.89
    2-pentanol 670.7
    n-pentane 128.36
    1-propoxy-2-propanol 610.62
    1-methoxy-2-propyl acetate 810.61
    2-(2-methoxypropoxy) propanol 515.63
    mesitylene 314.72
    ε-caprolactone 1768.82
    p-cymene 204.51
    epichlorohydrin 3274.64
    1,1,1-trichloroethane 2554.9
    2-aminoethanol 284.36
    morpholine-4-carbaldehyde 1524.6
    sulfolane 2347.29
    2,2,4-trimethylpentane 68.28
    2-methyltetrahydrofuran 1612.64
    n-hexyl acetate 850.48
    isooctane 60.78
    2-(2-butoxyethoxy)ethanol 773.23
    sec-butyl acetate 727.51
    tert-butyl acetate 894.14
    decalin 126.71
    glycerin 200.69
    diglyme 1503.59
    acrylic acid 636.58
    isopropyl myristate 288.11
    n-butyric acid 1247.24
    acetyl acetate 944.71
    di(2-ethylhexyl) phthalate 226.58
    ethyl propionate 982.5
    nitromethane 2345.34
    1,2-diethoxyethane 1345.42
    benzonitrile 1084.4
    trioctyl phosphate 169.44
    1-bromopropane 2400.79
    gamma-valerolactone 2177.08
    n-decanol 182.96
    triethyl phosphate 275.59
    4-methyl-2-pentanol 332.68
    propionitrile 1446.21
    vinylene carbonate 1084.68
    1,1,2-trichlorotrifluoroethane 1374.2
    DMS 747.96
    cumene 275.15
    2-octanol 203.56
    2-hexanone 1145.95
    octyl acetate 367.22
    limonene 317.1
    1,2-dimethoxyethane 1377.94
    ethyl orthosilicate 261.69
    tributyl phosphate 240.35
    diacetone alcohol 747.87
    N,N-dimethylaniline 535.92
    acrylonitrile 1919.87
    aniline 1105.21
    1,3-propanediol 474.48
    bromobenzene 2056.74
    dibromomethane 3656.75
    1,1,2,2-tetrachloroethane 4892.68
    2-methyl-cyclohexyl acetate 464.2
    tetrabutyl urea 331.75
    diisobutyl methanol 206.24
    2-phenylethanol 544.84
    styrene 877.14
    dioctyl adipate 394.68
    dimethyl sulfate 829.6
    ethyl butyrate 772.72
    methyl lactate 417.01
    butyl lactate 405.84
    diethyl carbonate 494.11
    propanediol butyl ether 431.32
    triethyl orthoformate 404.9
    p-tert-butyltoluene 182.24
    methyl 4-tert-butylbenzoate 480.17
    morpholine 1988.38
    tert-butylamine 541.48
    n-dodecanol 138.61
    dimethoxymethane 1627.16
    ethylene carbonate 900.97
    cyrene 428.88
    2-ethoxyethyl acetate 866.55
    2-ethylhexyl acetate 749.24
    1,2,4-trichlorobenzene 1408.34
    4-methylpyridine 2499.57
    dibutyl ether 607.36
    2,6-dimethyl-4-heptanol 206.24
    DEF 2102.36
    dimethyl isosorbide 819.25
    tetrachloroethylene 2469.46
    eugenol 493.49
    triacetin 638.5
    span 80 418.8
    1,4-butanediol 181.12
    1,1-dichloroethane 3695.6
    2-methyl-1-pentanol 589.44
    methyl formate 783.36
    2-methyl-1-butanol 797.74
    n-decane 50.77
    butyronitrile 1505.24
    3,7-dimethyl-1-octanol 299.65
    1-chlorooctane 300.12
    1-chlorotetradecane 108.06
    n-nonane 49.4
    undecane 38.54
    tert-butylcyclohexane 104.1
    cyclooctane 77.22
    cyclopentanol 648.72
    tetrahydropyran 2151.91
    tert-amyl methyl ether 808.75
    2,5,8-trioxanonane 913.22
    1-hexene 733.83
    2-isopropoxyethanol 548.08
    2,2,2-trifluoroethanol 240.4
    methyl butyrate 1426.53

    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
False acacia headspace (Black locust) Robinia pseudoacacia L. (False acacia) (Black locust), fam. Leguminosae 0.5%
Freesia, Picked Flower Headspace Freesia refracta L. 0.1%
Honeysuckle headspace Lonicera caprifoleum L., fam. Caprifoliaceae 0.1%
Jasmine absolute 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 1.25%
Jasmine (Indonesia) 8022-96-6 Jasminum officinale var. grandiflorum L. (Red Flower), fam. Oleaceae 1.1%
Jasmine sambac (China) concrete Jasminum sambac (L.) Aiton, fam. Oleaceae 10.0%
Jasmine sambac (Indonesia) Jasminum sambac (L.) Aiton, fam. Oleaceae 2.27%
Jasmine sambac (Malati) concrete Jasminum sambac (L.) Aiton, fam. Oleaceae 5.0%
Jasmine sambac (Sampaquita) concrete Jasminum sambac (L.) Aiton (Sampaquita), fam. Oleaceae 2.0%
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 0.1%
Seringat headspace Philadelphus coronarius L., fam. Oleaceae 0.1%
Apple flower Malus arnoldiana (Rehd) Sarg. var. Redgold, fam. Rosaceae 0.01%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.11%
Pistacia chinensis (Egypt) leaf Pistacia chinensis Bunge, fam. Anacardiaceae 0.7%
Pistacia khinjuk (Egypt) leaf Pistacia khinjuk Stocks, fam. Anacardiaceae 2.0%
Pistacia lentiscus (Egypt) leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.5%
Narcissus (Japan) 1b 8023-75-4 Narcissus tazetta L. (N. poeticus L.), fam. Amaryllidaceae 0.17%
Jasmine absolute (Algeria) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 2.49%
Jasmine absolute (Egypt) 1 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 2.4%
Jasmine absolute (France) 1 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 2.64%
Jasmine absolute (Italy) 1 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 2.76%
Jasmine absolute (Egypt) 3 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 4.0%
Jasmine absolute (Japan) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.01%
Lilac, White, Picked Flower Headspace 1 Syringa vulgaris L., fam. Oleaceae 0.08%
Hyacinth, picked flower headspace 1b Hyacinthus orientalis L., fam. Liliaceae 0.01%
Jasmine sambac headspace Jasminum sambac (L.) Aiton, fam. Oleaceae 2.9%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Daphne tangutica flower concrete (China) Daphne tangutica Maxim., fam. Thymelaeaceae 0.61%
Jasmine rose flower headspace (China) 1 Gardenia jasminoides Ellis, fam. Rubiaceae 0.31%
Jasmine (China) 1 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.5%
Jasmine absolute (Egypt) 4 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 1.31%
Jasmine sambac (France) concrete Jasminum sambac (L.) Aiton, fam. Oleaceae 1.6%
Nepeta viscida (Turkey) Nepeta viscida Boiss., fam. Lamiaceae (Labiatae) 0.44%
Honeysuckle, japanese Lonicera japonica L., fam. Caprifoliaceae 0.4%
Mandarin leaf (Petitgrain mandarin.) (Italy) Citrus reticulata Blanco (C. deliciosa Tenore), fam. Rutaceae 0.01%
Orange leaf, sweet (Italy) 1 Citrus sinensis (L.) Osbeck, fam. Rutaceae 0.01%
Orange leaf, sweet (Italy) 2a Valencia Late Citrus sinensis (L.) Osbeck, cultivar Valencia late, fam. Rutaceae 0.01%
Orange leaf, sweet (Italy) 2b Biondo Comune Citrus sinensis (L.) Osbeck, cultivar Biondo Comune, fam. Rutaceae 0.01%
Orange leaf, sweet (Italy) 2c Moro Citrus sinensis (L.) Osbeck, cultivar Moro, fam. Rutaceae 0.01%
Sideritis condensata Sideritis condensata Boiss. et Heldr., fam. Lamiaceae (Labiatae) 0.04%
Jasmine rose absolute (India) Gardenia jasminoides Ellis, fam. Rubiaceae 0.23%
Tulip sylvestre Tulipa sylvestris L., fam. Liliaceae 0.01%
Solanum stuckertii flower Solanum stuckertii Bitter, fam. Solanaceae 0.21%
Solanum incisum flower Solanum incisum Griseb., fam. Solanaceae 0.1%
Guava fruit (Reunion island) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.1%
Couroupita guianensis flower (Brazil) Couroupita guainensis Auble., fam. Lecythidaceae 0.1%
Eschweilera coriacea flower Eschweilera coriacea (A.P.DC.) Mori, fam. Lecythidaceae 0.8%
Pistacia lentiscus (Spain) 3 whole plant 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.1%
Nepeta betonicifolia (Turkey) Nepeta betonicifolia C.A. Meyer, fam. Lamiaceae (Labiatae) 0.1%
Inula verbascifolia ssp. parnassica Inula verbascifolia Hausskn., ssp. parnassia Tutin, fam. Asteraceae 4.4%