3-Heptenyl acetate, (3E)-

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  • Identifiers

    CAS number
    1576-77-8

    Molecular formula
    C9H16O2

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

  • Odor profile

    Fragrance
    Green 92.94%
    Fruity 91.78%
    Pear 62.19%
    Tropical 61.85%
    Fresh 61.55%
    Apple 60.53%
    Sweet 60.07%
    Melon 58.14%
    Banana 55.81%
    Waxy 54.18%

     

    Flavor
    Green 73.52%
    Fresh 62.23%
    Fruity 51.21%
    Sweet 49.63%
    Waxy 48.3%
    Apple 43.5%
    Banana 40.62%
    Pear 39.93%
    Tropical 38.6%
    Rose 34.02%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.75 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 55.00 to 57.00 °C. @ 3.00 mm Hg

    Flash point

    • 75.93 ˚C est.

    Solubility expt.

    • soluble in alcohol, fixed oils; insoluble in water

  • Synonyms

    • (E)-Hept-3-enyl acetate
    • 1576-77-8
    • trans-3-Heptenyl acetate
    • [(E)-hept-3-enyl] acetate
    • FEMA No. 3493
    • 3-Heptenyl acetate, (E)-
    • 3-Heptenyl acetate, (3E)-
    • 3-Hepten-1-ol, acetate, (3E)-
    • 3-Heptenyl acetate, trans-
    • 3-Hepten-1-ol, acetate, (E)-
    • (e)-3-heptenyl acetate
    • R6VN5HBW4C
    • 3-Hepten-1-ol, acetate
    • EINECS 216-411-5
    • UNII-R6VN5HBW4C
    • 3-Hepten-1-yl acetate
    • (Z)-Hept-3-enyl acetate
    • cis-3-Heptenyl acetate
    • (3E)-hept-3-en-1-yl acetate
    • 3-Hepten-1-ol, acetate, (Z)-
    • EINECS 216-412-0
    • 3-Hepten-1-ol, 1-acetate, (3Z)-
    • 3-HEPTEN-1-YL ACETATE, (E)-
    • TRANS-3-HEPTENYL ACETATE [FHFI]
    • 3-Hepten-1-ol, acetate, (3Z)-
    • Hept-3-en-1-yl acetate
    • 3-Heptenyl acetate
    • (3E)-3-Heptenyl acetate
    • Acetate(E)-3-Hepten-1-ol
    • Acetate(Z)-3-Hepten-1-ol
    • Acetate(3E)-3-Hepten-1-ol
    • Acetate(3Z)-3-Hepten-1-ol
    • SCHEMBL3086446
    • SCHEMBL3086451
    • FEMA 3493
    • 1-Acetate(3E)-3-Hepten-1-ol
    • 1-Acetate(3Z)-3-Hepten-1-ol
    • CHEBI:171759
    • DTXSID301014580
    • 34942-91-1
    • NS00012518
    • Q27287863
    • 216-411-5

  • Applications

    3-Heptenyl acetate, (3E)- (CAS 1576-77-8) is typically used as an odorant and fragrance ingredient in perfumery, cosmetics, and household products; it may be employed as an aroma chemical for fragrance applications; it is used as an intermediate in organic synthesis to prepare other fragrance-related compounds; in coatings and inks, it can be used as a fragrance additive; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1540.43
    methanol 1710.89
    isopropanol 1120.65
    water 0.58
    ethyl acetate 702.05
    n-propanol 1020.5
    acetone 1632.26
    n-butanol 923.93
    acetonitrile 839.0
    DMF 1987.67
    toluene 373.81
    isobutanol 732.23
    1,4-dioxane 1257.9
    methyl acetate 654.69
    THF 1832.88
    2-butanone 997.94
    n-pentanol 683.18
    sec-butanol 860.75
    n-hexane 273.36
    ethylene glycol 296.83
    NMP 1520.15
    cyclohexane 187.27
    DMSO 2615.29
    n-butyl acetate 593.2
    n-octanol 255.95
    chloroform 1727.1
    n-propyl acetate 451.48
    acetic acid 1111.61
    dichloromethane 1534.24
    cyclohexanone 1328.36
    propylene glycol 499.2
    isopropyl acetate 452.1
    DMAc 1404.86
    2-ethoxyethanol 813.09
    isopentanol 721.05
    n-heptane 73.91
    ethyl formate 362.17
    1,2-dichloroethane 1014.74
    n-hexanol 615.14
    2-methoxyethanol 1329.26
    isobutyl acetate 307.37
    tetrachloromethane 256.28
    n-pentyl acetate 318.4
    transcutol 3103.63
    n-heptanol 190.72
    ethylbenzene 211.24
    MIBK 442.26
    2-propoxyethanol 906.55
    tert-butanol 1286.67
    MTBE 959.8
    2-butoxyethanol 381.43
    propionic acid 771.44
    o-xylene 236.51
    formic acid 306.19
    diethyl ether 989.4
    m-xylene 271.35
    p-xylene 243.65
    chlorobenzene 465.11
    dimethyl carbonate 196.77
    n-octane 25.15
    formamide 393.07
    cyclopentanone 1411.1
    2-pentanone 857.83
    anisole 459.07
    cyclopentyl methyl ether 953.83
    gamma-butyrolactone 1216.69
    1-methoxy-2-propanol 1024.36
    pyridine 964.95
    3-pentanone 576.05
    furfural 891.22
    n-dodecane 20.28
    diethylene glycol 635.74
    diisopropyl ether 235.49
    tert-amyl alcohol 995.63
    acetylacetone 793.85
    n-hexadecane 23.21
    acetophenone 400.91
    methyl propionate 561.81
    isopentyl acetate 530.48
    trichloroethylene 1601.46
    n-nonanol 210.78
    cyclohexanol 842.28
    benzyl alcohol 393.87
    2-ethylhexanol 347.92
    isooctanol 165.77
    dipropyl ether 384.96
    1,2-dichlorobenzene 412.65
    ethyl lactate 219.96
    propylene carbonate 559.39
    n-methylformamide 711.96
    2-pentanol 625.62
    n-pentane 146.38
    1-propoxy-2-propanol 648.25
    1-methoxy-2-propyl acetate 523.33
    2-(2-methoxypropoxy) propanol 525.98
    mesitylene 172.68
    ε-caprolactone 900.52
    p-cymene 123.86
    epichlorohydrin 1286.58
    1,1,1-trichloroethane 902.68
    2-aminoethanol 630.67
    morpholine-4-carbaldehyde 1163.28
    sulfolane 1800.36
    2,2,4-trimethylpentane 71.75
    2-methyltetrahydrofuran 1507.77
    n-hexyl acetate 513.98
    isooctane 51.93
    2-(2-butoxyethoxy)ethanol 718.36
    sec-butyl acetate 313.29
    tert-butyl acetate 551.09
    decalin 103.06
    glycerin 555.96
    diglyme 1097.63
    acrylic acid 588.86
    isopropyl myristate 180.65
    n-butyric acid 945.21
    acetyl acetate 395.54
    di(2-ethylhexyl) phthalate 194.98
    ethyl propionate 388.59
    nitromethane 1296.51
    1,2-diethoxyethane 780.05
    benzonitrile 464.66
    trioctyl phosphate 132.77
    1-bromopropane 789.05
    gamma-valerolactone 1304.12
    n-decanol 150.18
    triethyl phosphate 176.26
    4-methyl-2-pentanol 302.01
    propionitrile 653.45
    vinylene carbonate 470.86
    1,1,2-trichlorotrifluoroethane 1065.35
    DMS 385.54
    cumene 145.54
    2-octanol 151.13
    2-hexanone 603.66
    octyl acetate 233.03
    limonene 225.43
    1,2-dimethoxyethane 1136.83
    ethyl orthosilicate 183.75
    tributyl phosphate 199.22
    diacetone alcohol 658.76
    N,N-dimethylaniline 321.67
    acrylonitrile 712.69
    aniline 566.84
    1,3-propanediol 725.51
    bromobenzene 510.93
    dibromomethane 1169.2
    1,1,2,2-tetrachloroethane 1535.0
    2-methyl-cyclohexyl acetate 329.39
    tetrabutyl urea 258.61
    diisobutyl methanol 179.79
    2-phenylethanol 349.96
    styrene 284.45
    dioctyl adipate 306.37
    dimethyl sulfate 406.37
    ethyl butyrate 351.85
    methyl lactate 329.23
    butyl lactate 298.58
    diethyl carbonate 232.27
    propanediol butyl ether 540.57
    triethyl orthoformate 254.36
    p-tert-butyltoluene 125.34
    methyl 4-tert-butylbenzoate 329.36
    morpholine 1770.03
    tert-butylamine 843.39
    n-dodecanol 112.14
    dimethoxymethane 767.29
    ethylene carbonate 386.76
    cyrene 427.49
    2-ethoxyethyl acetate 472.65
    2-ethylhexyl acetate 408.84
    1,2,4-trichlorobenzene 512.63
    4-methylpyridine 979.0
    dibutyl ether 383.05
    2,6-dimethyl-4-heptanol 179.79
    DEF 897.72
    dimethyl isosorbide 717.84
    tetrachloroethylene 897.06
    eugenol 349.08
    triacetin 484.55
    span 80 468.18
    1,4-butanediol 327.68
    1,1-dichloroethane 1055.29
    2-methyl-1-pentanol 576.02
    methyl formate 399.07
    2-methyl-1-butanol 711.16
    n-decane 35.11
    butyronitrile 727.04
    3,7-dimethyl-1-octanol 279.85
    1-chlorooctane 171.05
    1-chlorotetradecane 65.04
    n-nonane 37.71
    undecane 25.7
    tert-butylcyclohexane 99.31
    cyclooctane 55.81
    cyclopentanol 872.62
    tetrahydropyran 1529.25
    tert-amyl methyl ether 655.4
    2,5,8-trioxanonane 800.06
    1-hexene 657.39
    2-isopropoxyethanol 576.05
    2,2,2-trifluoroethanol 247.9
    methyl butyrate 536.16

    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