2-Ethylidenehexanal

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  • Identifiers

    CAS number
    87745-65-1

    Molecular formula
    C8H14O

    SMILES
    CCCC/C(=C\C)/C=O

  • Odor profile

    Fragrance
    Fruity 59.41%
    Fatty 59.31%
    Green 46.65%
    Sweet 45.39%
    Herbal 43.04%
    Nutty 42.44%
    Pungent 41.72%
    Earthy 40.68%
    Metallic 39.27%
    Mushroom 38.53%

     

    Flavor
    Green 68.61%
    Herbal 51.76%
    Fatty 49.41%
    Spicy 46.47%
    Fruity 45.69%
    Sweet 44.97%
    Fat 41.28%
    Citrus 37.8%
    Fresh 37.52%
    Nutty 32.73%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.26 (weak base)

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 50.00 °C. @ 13.50 mm Hg

    Flash point

    • 62.37 ˚C est.

    Solubility expt.

    • Insoluble in water
    • soluble (in ethanol)

  • Synonyms

    • 2-Ethylidenehexanal
    • 2-Butyl-2-butenal
    • (2E)-2-ethylidenehexanal
    • FEMA No. 3392
    • UNII-C09PCM2QXX
    • 2-Butyl-2-butenal, (2E)-
    • C09PCM2QXX
    • EINECS 246-950-1
    • 2-Butyl-2-butenal [FHFI]
    • Hexanal, 2-ethylidene-, (E)-
    • Hexanal, 2-ethylidene-, (2E)-
    • 87745-65-1
    • 25409-08-9
    • (2E)-2-butyl-2-butenal
    • 2-ETHYLIDENE-HEXANAL
    • SCHEMBL3072582
    • FEMA 3392
    • CHEBI:172020
    • DTXSID901339051
    • Q27275008

  • Applications

    2-Ethylidenehexanal (CAS 87745-65-1) is primarily used as an intermediate in fragrance and flavor chemistry, serving as a building block for aroma compounds and scent formulations. It is also evaluated as a reactive aldehyde precursor for the preparation of specialty chemicals used in cosmetics and personal care. In industrial manufacturing, it can function as a precursor to polymers and resins, and as a reactive component in coatings and inks formulations. The material may be considered for use in resin systems or formulations where aldehyde functionality is advantageous, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1174.68
    methanol 684.57
    isopropanol 1131.18
    water 0.58
    ethyl acetate 871.61
    n-propanol 1014.44
    acetone 1167.15
    n-butanol 935.25
    acetonitrile 1214.28
    DMF 1161.91
    toluene 392.32
    isobutanol 817.66
    1,4-dioxane 1224.54
    methyl acetate 843.1
    THF 1431.51
    2-butanone 1082.26
    n-pentanol 557.92
    sec-butanol 946.63
    n-hexane 178.91
    ethylene glycol 130.63
    NMP 1037.16
    cyclohexane 366.97
    DMSO 1068.24
    n-butyl acetate 1158.16
    n-octanol 399.94
    chloroform 3264.55
    n-propyl acetate 597.17
    acetic acid 825.88
    dichloromethane 3129.8
    cyclohexanone 1630.34
    propylene glycol 243.97
    isopropyl acetate 440.03
    DMAc 568.01
    2-ethoxyethanol 459.19
    isopentanol 717.83
    n-heptane 183.18
    ethyl formate 774.57
    1,2-dichloroethane 1660.34
    n-hexanol 934.23
    2-methoxyethanol 755.2
    isobutyl acetate 331.74
    tetrachloromethane 567.24
    n-pentyl acetate 502.86
    transcutol 1615.83
    n-heptanol 382.14
    ethylbenzene 251.61
    MIBK 386.27
    2-propoxyethanol 777.02
    tert-butanol 1062.36
    MTBE 662.26
    2-butoxyethanol 478.55
    propionic acid 800.81
    o-xylene 249.27
    formic acid 152.46
    diethyl ether 730.09
    m-xylene 260.48
    p-xylene 326.24
    chlorobenzene 871.57
    dimethyl carbonate 171.31
    n-octane 69.82
    formamide 261.27
    cyclopentanone 1457.98
    2-pentanone 796.7
    anisole 445.29
    cyclopentyl methyl ether 640.96
    gamma-butyrolactone 1586.2
    1-methoxy-2-propanol 598.54
    pyridine 1452.59
    3-pentanone 507.08
    furfural 1203.71
    n-dodecane 52.61
    diethylene glycol 425.63
    diisopropyl ether 202.02
    tert-amyl alcohol 781.96
    acetylacetone 605.41
    n-hexadecane 59.89
    acetophenone 431.96
    methyl propionate 538.16
    isopentyl acetate 843.66
    trichloroethylene 2852.76
    n-nonanol 323.74
    cyclohexanol 892.35
    benzyl alcohol 396.05
    2-ethylhexanol 578.4
    isooctanol 311.66
    dipropyl ether 541.84
    1,2-dichlorobenzene 730.07
    ethyl lactate 220.07
    propylene carbonate 971.77
    n-methylformamide 650.74
    2-pentanol 638.27
    n-pentane 181.78
    1-propoxy-2-propanol 739.51
    1-methoxy-2-propyl acetate 552.15
    2-(2-methoxypropoxy) propanol 395.16
    mesitylene 180.74
    ε-caprolactone 1209.87
    p-cymene 239.22
    epichlorohydrin 1618.3
    1,1,1-trichloroethane 1734.44
    2-aminoethanol 333.96
    morpholine-4-carbaldehyde 863.73
    sulfolane 1435.85
    2,2,4-trimethylpentane 75.43
    2-methyltetrahydrofuran 1363.22
    n-hexyl acetate 692.45
    isooctane 69.52
    2-(2-butoxyethoxy)ethanol 528.53
    sec-butyl acetate 332.85
    tert-butyl acetate 401.6
    decalin 117.75
    glycerin 241.68
    diglyme 969.94
    acrylic acid 563.06
    isopropyl myristate 252.69
    n-butyric acid 1217.31
    acetyl acetate 387.38
    di(2-ethylhexyl) phthalate 201.02
    ethyl propionate 410.58
    nitromethane 1191.28
    1,2-diethoxyethane 689.4
    benzonitrile 872.51
    trioctyl phosphate 175.43
    1-bromopropane 1240.01
    gamma-valerolactone 1414.43
    n-decanol 235.35
    triethyl phosphate 215.74
    4-methyl-2-pentanol 296.54
    propionitrile 1050.74
    vinylene carbonate 860.95
    1,1,2-trichlorotrifluoroethane 869.21
    DMS 351.92
    cumene 182.72
    2-octanol 286.14
    2-hexanone 625.44
    octyl acetate 318.93
    limonene 396.63
    1,2-dimethoxyethane 880.25
    ethyl orthosilicate 205.41
    tributyl phosphate 215.01
    diacetone alcohol 460.09
    N,N-dimethylaniline 268.66
    acrylonitrile 1165.26
    aniline 511.31
    1,3-propanediol 525.39
    bromobenzene 925.3
    dibromomethane 2278.3
    1,1,2,2-tetrachloroethane 2035.59
    2-methyl-cyclohexyl acetate 405.43
    tetrabutyl urea 276.85
    diisobutyl methanol 300.92
    2-phenylethanol 473.11
    styrene 347.8
    dioctyl adipate 327.38
    dimethyl sulfate 260.48
    ethyl butyrate 659.1
    methyl lactate 236.93
    butyl lactate 363.04
    diethyl carbonate 378.84
    propanediol butyl ether 443.08
    triethyl orthoformate 364.14
    p-tert-butyltoluene 212.71
    methyl 4-tert-butylbenzoate 368.66
    morpholine 1499.67
    tert-butylamine 748.11
    n-dodecanol 182.75
    dimethoxymethane 461.04
    ethylene carbonate 718.28
    cyrene 294.79
    2-ethoxyethyl acetate 510.77
    2-ethylhexyl acetate 631.74
    1,2,4-trichlorobenzene 792.62
    4-methylpyridine 1209.37
    dibutyl ether 479.17
    2,6-dimethyl-4-heptanol 300.92
    DEF 749.09
    dimethyl isosorbide 626.2
    tetrachloroethylene 1287.72
    eugenol 359.68
    triacetin 435.1
    span 80 413.57
    1,4-butanediol 209.11
    1,1-dichloroethane 1977.06
    2-methyl-1-pentanol 476.15
    methyl formate 456.85
    2-methyl-1-butanol 700.88
    n-decane 87.48
    butyronitrile 1284.4
    3,7-dimethyl-1-octanol 372.91
    1-chlorooctane 314.0
    1-chlorotetradecane 122.96
    n-nonane 92.12
    undecane 66.0
    tert-butylcyclohexane 111.6
    cyclooctane 91.43
    cyclopentanol 956.47
    tetrahydropyran 1567.87
    tert-amyl methyl ether 403.79
    2,5,8-trioxanonane 588.45
    1-hexene 532.08
    2-isopropoxyethanol 345.33
    2,2,2-trifluoroethanol 197.35
    methyl butyrate 690.65

    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