4,5-Epoxy-2-heptenal

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  • Identifiers

    CAS number
    78307-41-2

    Molecular formula
    C7H10O2

    SMILES
    CCC1C(O1)/C=C/C=O

    Safety labels

  • Odor profile

    Fragrance
    Roasted 36.38%
    Metallic 30.84%
    Meaty 27.81%
    Nutty 26.96%
    Caramellic 24.2%
    Citrus 23.33%
    Spicy 23.19%
    Popcorn 22.53%
    Cooked 21.98%
    Savory 21.4%

     

    Flavor
    Bitter 27.9%
    Spicy 24.14%
    Oily 21.6%
    Spice 21.17%
    Nutty 20.97%
    Matches 19.96%
    Red hots 19.52%
    Green 19.49%
    Cinnamic 19.4%
    Gooseberry 19.34%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    5.61 (weak acid)

    Molecular weight
    126.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    210°C

    Flash point

    • 75.35 ˚C est.

  • Synonyms

    • 4,5-Epoxy-2-heptenal
    • 4,5(E)-Epoxy-2(E)-heptenal
    • 4,5-EH
    • 2-Propenal, 3-(3-ethyloxiranyl)-
    • RefChem:911895
    • 3-(3-Ethyloxiranyl)-2-propenal
    • 78307-41-2
    • (E)-3-(3-ethyloxiran-2-yl)prop-2-enal
    • (2E)-3-(3-ethyloxiran-2-yl)prop-2-enal
    • 4,5-epoxy-(e)-2-heptenal
    • SCHEMBL18087465
    • CHEBI:178125
    • 3-(3-Ethyloxiranyl)-2-propenal, 9CI
    • 78307-41-2

  • Applications

    4,5-Epoxy-2-heptenal (CAS 78307-41-2) is commonly evaluated as a fragrance intermediate and odorant precursor in perfumery, and may be used in cosmetics/personal care formulations as a fragrance ingredient. In the polymer and coatings sectors, it can function as a reactive building block for epoxy resin systems and crosslinking chemistries, and may serve as an industrial synthesis intermediate in general manufacturing. Its epoxy and aldehyde functionality enables downstream transformations to yield other specialty chemicals used in various industrial applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 334.84
    methanol 480.22
    isopropanol 180.18
    water 0.79
    ethyl acetate 327.61
    n-propanol 200.74
    acetone 643.67
    n-butanol 177.22
    acetonitrile 553.02
    DMF 597.12
    toluene 127.52
    isobutanol 139.37
    1,4-dioxane 407.4
    methyl acetate 423.99
    THF 645.85
    2-butanone 450.68
    n-pentanol 144.8
    sec-butanol 161.04
    n-hexane 15.21
    ethylene glycol 116.99
    NMP 593.5
    cyclohexane 23.33
    DMSO 1269.49
    n-butyl acetate 272.91
    n-octanol 50.71
    chloroform 785.07
    n-propyl acetate 261.48
    acetic acid 409.76
    dichloromethane 1097.44
    cyclohexanone 434.98
    propylene glycol 108.17
    isopropyl acetate 166.84
    DMAc 457.89
    2-ethoxyethanol 281.11
    isopentanol 164.79
    n-heptane 9.7
    ethyl formate 240.98
    1,2-dichloroethane 628.69
    n-hexanol 125.94
    2-methoxyethanol 397.77
    isobutyl acetate 137.21
    tetrachloromethane 109.66
    n-pentyl acetate 108.29
    transcutol 1297.36
    n-heptanol 41.07
    ethylbenzene 78.07
    MIBK 160.98
    2-propoxyethanol 248.83
    tert-butanol 205.67
    MTBE 207.71
    2-butoxyethanol 126.38
    propionic acid 256.5
    o-xylene 86.78
    formic acid 231.81
    diethyl ether 206.43
    m-xylene 83.72
    p-xylene 101.11
    chlorobenzene 260.52
    dimethyl carbonate 125.19
    n-octane 3.6
    formamide 419.35
    cyclopentanone 635.41
    2-pentanone 295.93
    anisole 212.5
    cyclopentyl methyl ether 229.99
    gamma-butyrolactone 731.77
    1-methoxy-2-propanol 246.51
    pyridine 537.15
    3-pentanone 204.64
    furfural 700.41
    n-dodecane 3.59
    diethylene glycol 245.4
    diisopropyl ether 57.83
    tert-amyl alcohol 177.84
    acetylacetone 354.68
    n-hexadecane 4.24
    acetophenone 229.4
    methyl propionate 254.47
    isopentyl acetate 210.66
    trichloroethylene 1236.47
    n-nonanol 44.63
    cyclohexanol 146.0
    benzyl alcohol 180.92
    2-ethylhexanol 78.58
    isooctanol 39.64
    dipropyl ether 88.15
    1,2-dichlorobenzene 237.97
    ethyl lactate 110.79
    propylene carbonate 335.37
    n-methylformamide 385.29
    2-pentanol 111.36
    n-pentane 14.21
    1-propoxy-2-propanol 164.39
    1-methoxy-2-propyl acetate 220.64
    2-(2-methoxypropoxy) propanol 186.86
    mesitylene 54.15
    ε-caprolactone 363.66
    p-cymene 52.94
    epichlorohydrin 847.35
    1,1,1-trichloroethane 398.89
    2-aminoethanol 164.62
    morpholine-4-carbaldehyde 494.76
    sulfolane 828.99
    2,2,4-trimethylpentane 13.1
    2-methyltetrahydrofuran 454.23
    n-hexyl acetate 154.22
    isooctane 9.74
    2-(2-butoxyethoxy)ethanol 242.56
    sec-butyl acetate 155.62
    tert-butyl acetate 173.85
    decalin 18.91
    glycerin 160.57
    diglyme 492.5
    acrylic acid 274.16
    isopropyl myristate 58.22
    n-butyric acid 265.11
    acetyl acetate 201.3
    di(2-ethylhexyl) phthalate 69.63
    ethyl propionate 182.81
    nitromethane 855.24
    1,2-diethoxyethane 269.07
    benzonitrile 283.81
    trioctyl phosphate 41.74
    1-bromopropane 261.69
    gamma-valerolactone 613.66
    n-decanol 34.11
    triethyl phosphate 83.31
    4-methyl-2-pentanol 74.58
    propionitrile 275.13
    vinylene carbonate 309.81
    1,1,2-trichlorotrifluoroethane 488.91
    DMS 215.07
    cumene 55.31
    2-octanol 30.79
    2-hexanone 256.08
    octyl acetate 71.44
    limonene 69.35
    1,2-dimethoxyethane 440.44
    ethyl orthosilicate 73.9
    tributyl phosphate 66.98
    diacetone alcohol 214.18
    N,N-dimethylaniline 128.02
    acrylonitrile 447.07
    aniline 194.4
    1,3-propanediol 205.31
    bromobenzene 272.54
    dibromomethane 601.76
    1,1,2,2-tetrachloroethane 696.56
    2-methyl-cyclohexyl acetate 133.08
    tetrabutyl urea 83.1
    diisobutyl methanol 51.67
    2-phenylethanol 146.72
    styrene 113.98
    dioctyl adipate 102.21
    dimethyl sulfate 242.77
    ethyl butyrate 166.42
    methyl lactate 136.98
    butyl lactate 106.72
    diethyl carbonate 126.34
    propanediol butyl ether 164.45
    triethyl orthoformate 102.92
    p-tert-butyltoluene 45.68
    methyl 4-tert-butylbenzoate 128.3
    morpholine 473.26
    tert-butylamine 122.06
    n-dodecanol 26.55
    dimethoxymethane 268.08
    ethylene carbonate 225.58
    cyrene 185.75
    2-ethoxyethyl acetate 223.63
    2-ethylhexyl acetate 162.67
    1,2,4-trichlorobenzene 296.65
    4-methylpyridine 430.85
    dibutyl ether 81.54
    2,6-dimethyl-4-heptanol 51.67
    DEF 287.94
    dimethyl isosorbide 286.33
    tetrachloroethylene 441.72
    eugenol 142.96
    triacetin 204.28
    span 80 120.37
    1,4-butanediol 101.36
    1,1-dichloroethane 499.11
    2-methyl-1-pentanol 145.61
    methyl formate 290.75
    2-methyl-1-butanol 151.47
    n-decane 5.64
    butyronitrile 237.26
    3,7-dimethyl-1-octanol 75.12
    1-chlorooctane 37.19
    1-chlorotetradecane 15.35
    n-nonane 5.3
    undecane 4.35
    tert-butylcyclohexane 16.69
    cyclooctane 8.55
    cyclopentanol 178.61
    tetrahydropyran 332.56
    tert-amyl methyl ether 134.48
    2,5,8-trioxanonane 291.74
    1-hexene 72.07
    2-isopropoxyethanol 193.23
    2,2,2-trifluoroethanol 153.58
    methyl butyrate 255.66

    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