(Z)-3-heptenal

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    21662-18-0

    Molecular formula
    C7H12O

    SMILES
    CCC/C=C\CC=O

  • Odor profile

    Green 83.38%
    Fatty 63.5%
    Fruity 58.12%
    Melon 52.09%
    Fresh 51.15%
    Vegetable 45.99%
    Cucumber 44.5%
    Aldehydic 42.95%
    Leafy 38.93%
    Citrus 37.66%

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  • Properties

    XLogP3-AA
    1.7

    pKa est.
    7.85 (neutral)

    Molecular weight
    112.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    155°C

    Flash point est.
    48.76 ˚C

  • Synonyms

    • (Z)-3-heptenal
    • (3Z)-3-Heptenal
    • (z)-3-hepten-1-al
    • SCHEMBL10315029
    • ORAQCSKNITWHDW-PLNGDYQASA-N
    • DTXSID401316874
    • 21662-18-0

  • Applications

    (Z)-3-Heptenal (CAS 21662-18-0) is an alpha,beta-unsaturated aldehyde with green, cucumber-like, leafy-fatty nuances and occasional fishy facets, making it useful in flavor and fragrance formulations to add fresh green top notes to fruit, melon, apple, citrus and vegetable profiles and to impart crisp freshness in beverages, savory products, confectionery and home-care scents; in fine fragrance and personal care it helps build clean green top accords and modulates marine or fruity notes; analytically, it is a key marker of lipid oxidation in PUFA-rich foods (oils, fish, meats) and is used as a GC/GC-MS reference standard, in odor-threshold work and packaging-stability studies; in chemical ecology and entomology it functions as a volatile plant signal employed in studies of insect behavior and plant-insect interactions; in synthesis it serves as a versatile building block for Michael/aza-Michael additions, oxime/acetal formation, selective hydrogenation and aldol chemistry to access C7 derivatives; it is air- and light-sensitive and irritant, thus applied at very low levels and stored tightly sealed under inert gas at cool temperatures in compliance with safety regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2953.13
    methanol 3799.19
    isopropanol 1800.09
    water 1.08
    ethyl acetate 1722.91
    n-propanol 1967.19
    acetone 4431.46
    n-butanol 1746.5
    acetonitrile 1702.49
    DMF 3622.58
    toluene 619.75
    isobutanol 1273.64
    1,4-dioxane 1691.34
    methyl acetate 1557.84
    THF 3547.03
    2-butanone 2596.88
    n-pentanol 960.02
    sec-butanol 1306.26
    n-hexane 343.05
    ethylene glycol 554.81
    NMP 3252.47
    cyclohexane 336.99
    DMSO 7114.0
    n-butyl acetate 1659.95
    n-octanol 400.83
    chloroform 2510.69
    n-propyl acetate 1200.72
    acetic acid 1975.09
    dichloromethane 3234.68
    cyclohexanone 3200.86
    propylene glycol 699.4
    isopropyl acetate 775.58
    DMAc 1439.39
    2-ethoxyethanol 1066.15
    isopentanol 1230.85
    n-heptane 173.67
    ethyl formate 983.15
    1,2-dichloroethane 2429.88
    n-hexanol 1117.47
    2-methoxyethanol 2280.33
    isobutyl acetate 579.37
    tetrachloromethane 602.99
    n-pentyl acetate 635.91
    transcutol 4472.21
    n-heptanol 326.96
    ethylbenzene 352.67
    MIBK 824.28
    2-propoxyethanol 1533.22
    tert-butanol 1586.61
    MTBE 1220.36
    2-butoxyethanol 639.89
    propionic acid 1657.0
    o-xylene 374.8
    formic acid 637.9
    diethyl ether 1343.76
    m-xylene 446.56
    p-xylene 416.68
    chlorobenzene 1088.85
    dimethyl carbonate 427.59
    n-octane 49.51
    formamide 1038.99
    cyclopentanone 4338.63
    2-pentanone 2060.85
    anisole 687.97
    cyclopentyl methyl ether 1861.77
    gamma-butyrolactone 3632.59
    1-methoxy-2-propanol 1565.8
    pyridine 2063.3
    3-pentanone 1286.9
    furfural 2334.32
    n-dodecane 29.54
    diethylene glycol 991.15
    diisopropyl ether 337.72
    tert-amyl alcohol 1240.18
    acetylacetone 1629.01
    n-hexadecane 34.38
    acetophenone 683.43
    methyl propionate 1390.69
    isopentyl acetate 1122.53
    trichloroethylene 4022.23
    n-nonanol 300.04
    cyclohexanol 1439.92
    benzyl alcohol 597.57
    2-ethylhexanol 648.24
    isooctanol 263.88
    dipropyl ether 816.56
    1,2-dichlorobenzene 939.9
    ethyl lactate 377.96
    propylene carbonate 1498.35
    n-methylformamide 2123.42
    2-pentanol 994.99
    n-pentane 228.2
    1-propoxy-2-propanol 1182.16
    1-methoxy-2-propyl acetate 988.42
    2-(2-methoxypropoxy) propanol 603.54
    mesitylene 273.62
    ε-caprolactone 2098.97
    p-cymene 240.76
    epichlorohydrin 3126.4
    1,1,1-trichloroethane 1870.42
    2-aminoethanol 1051.05
    morpholine-4-carbaldehyde 2005.97
    sulfolane 4772.4
    2,2,4-trimethylpentane 93.31
    2-methyltetrahydrofuran 3266.79
    n-hexyl acetate 903.74
    isooctane 76.13
    2-(2-butoxyethoxy)ethanol 938.36
    sec-butyl acetate 589.53
    tert-butyl acetate 836.73
    decalin 155.8
    glycerin 762.09
    diglyme 1628.96
    acrylic acid 1308.9
    isopropyl myristate 254.39
    n-butyric acid 1961.74
    acetyl acetate 691.41
    di(2-ethylhexyl) phthalate 259.27
    ethyl propionate 862.64
    nitromethane 3243.76
    1,2-diethoxyethane 1326.64
    benzonitrile 959.35
    trioctyl phosphate 190.54
    1-bromopropane 1520.25
    gamma-valerolactone 3290.22
    n-decanol 214.25
    triethyl phosphate 282.11
    4-methyl-2-pentanol 431.4
    propionitrile 1365.19
    vinylene carbonate 1192.29
    1,1,2-trichlorotrifluoroethane 1944.99
    DMS 649.53
    cumene 226.85
    2-octanol 249.14
    2-hexanone 1433.91
    octyl acetate 332.79
    limonene 449.51
    1,2-dimethoxyethane 1743.7
    ethyl orthosilicate 285.89
    tributyl phosphate 297.36
    diacetone alcohol 1089.7
    N,N-dimethylaniline 401.42
    acrylonitrile 1723.52
    aniline 967.16
    1,3-propanediol 1343.54
    bromobenzene 1125.05
    dibromomethane 2309.14
    1,1,2,2-tetrachloroethane 2789.2
    2-methyl-cyclohexyl acetate 547.01
    tetrabutyl urea 378.85
    diisobutyl methanol 340.94
    2-phenylethanol 632.85
    styrene 494.83
    dioctyl adipate 415.73
    dimethyl sulfate 799.88
    ethyl butyrate 880.58
    methyl lactate 543.56
    butyl lactate 527.82
    diethyl carbonate 454.79
    propanediol butyl ether 798.66
    triethyl orthoformate 482.8
    p-tert-butyltoluene 219.64
    methyl 4-tert-butylbenzoate 449.45
    morpholine 2572.19
    tert-butylamine 1019.81
    n-dodecanol 158.37
    dimethoxymethane 1393.24
    ethylene carbonate 933.63
    cyrene 527.95
    2-ethoxyethyl acetate 858.07
    2-ethylhexyl acetate 844.58
    1,2,4-trichlorobenzene 1038.5
    4-methylpyridine 1949.85
    dibutyl ether 657.39
    2,6-dimethyl-4-heptanol 340.94
    DEF 1756.92
    dimethyl isosorbide 1014.43
    tetrachloroethylene 1908.68
    eugenol 503.28
    triacetin 682.75
    span 80 607.0
    1,4-butanediol 465.96
    1,1-dichloroethane 2162.6
    2-methyl-1-pentanol 788.72
    methyl formate 1298.49
    2-methyl-1-butanol 1178.15
    n-decane 56.32
    butyronitrile 1491.76
    3,7-dimethyl-1-octanol 431.08
    1-chlorooctane 290.4
    1-chlorotetradecane 90.71
    n-nonane 64.8
    undecane 39.48
    tert-butylcyclohexane 145.85
    cyclooctane 105.85
    cyclopentanol 1902.34
    tetrahydropyran 2571.56
    tert-amyl methyl ether 819.62
    2,5,8-trioxanonane 992.39
    1-hexene 941.09
    2-isopropoxyethanol 736.53
    2,2,2-trifluoroethanol 462.94
    methyl butyrate 1298.29

    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
Artemisia monosperma Artemisia monosperma Del., fam. Asteraceae (Compositae) 4.0%