4-Hexenal, 5-methyl-2-(1-methylethyl)-

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  • Identifiers

    CAS number
    58191-81-4

    Molecular formula
    C10H18O

    SMILES
    CC(C)C(CC=C(C)C)C=O

  • Odor profile

    Fragrance
    Green 67.54%
    Herbal 56.87%
    Citrus 56.25%
    Fruity 51.04%
    Fresh 47.84%
    Aldehydic 41.42%
    Sweet 37.81%
    Floral 34.31%
    Woody 33.38%
    Lemon 33.26%

     

    Flavor
    Green 62.04%
    Sweet 57.26%
    Citrus 52.94%
    Herbal 51.04%
    Floral 49.24%
    Fruity 37.85%
    Herb 34.58%
    Lemon 33.94%
    Fresh 33.57%
    Waxy 33.08%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.66 (weak base)

    Molecular weight
    154.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    192°C

    Flash point

    • 76.26 ˚C est.

  • Synonyms

    • 2-Isopropyl-5-methylhex-4-enal
    • 58191-81-4
    • 4-Hexenal, 5-methyl-2-(1-methylethyl)-
    • EINECS 261-159-1
    • 5-Methyl-2-(1-methylethyl)hex-4-en-1-al
    • DTXSID10866679
    • 5989-36-6
    • SCHEMBL16668898
    • DTXCID60814943
    • DTXSID90275922
    • QGWHBDAFRDCSBJ-UHFFFAOYSA-N
    • DB-314117
    • NS00052996

  • Applications

    4-Hexenal, 5-methyl-2-(1-methylethyl)- is primarily used as an odorant in perfumery and flavor applications, contributing a green, leafy note that complements fruit and floral accords. It is commonly employed as a fragrance ingredient in cosmetics and personal care products and may be used to enhance the scent in household and cleaning formulations. In industrial manufacturing, it serves as an intermediate in the synthesis of more complex aroma compounds and fragrance blends. It may also be used as a fragrance additive in certain plastics and coatings formulations where a scent contribution is desired. Overall, its use is as an aroma chemical, with handling subject to local regulations and formulation limits. Chemical name: 4-Hexenal, 5-methyl-2-(1-methylethyl)-; CAS number: 58191-81-4.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 318.99
    methanol 152.3
    isopropanol 370.69
    water 0.59
    ethyl acetate 298.3
    n-propanol 313.22
    acetone 352.51
    n-butanol 356.15
    acetonitrile 344.06
    DMF 256.83
    toluene 182.76
    isobutanol 270.27
    1,4-dioxane 609.64
    methyl acetate 275.44
    THF 856.7
    2-butanone 359.31
    n-pentanol 197.93
    sec-butanol 362.46
    n-hexane 120.26
    ethylene glycol 34.82
    NMP 368.18
    cyclohexane 203.72
    DMSO 212.6
    n-butyl acetate 405.25
    n-octanol 189.85
    chloroform 1250.67
    n-propyl acetate 212.92
    acetic acid 263.17
    dichloromethane 846.06
    cyclohexanone 593.27
    propylene glycol 93.34
    isopropyl acetate 180.81
    DMAc 225.96
    2-ethoxyethanol 165.26
    isopentanol 301.77
    n-heptane 119.79
    ethyl formate 208.39
    1,2-dichloroethane 409.01
    n-hexanol 397.63
    2-methoxyethanol 251.53
    isobutyl acetate 154.29
    tetrachloromethane 231.78
    n-pentyl acetate 197.81
    transcutol 669.99
    n-heptanol 183.9
    ethylbenzene 137.44
    MIBK 171.19
    2-propoxyethanol 340.71
    tert-butanol 472.62
    MTBE 305.31
    2-butoxyethanol 225.68
    propionic acid 237.38
    o-xylene 137.11
    formic acid 46.46
    diethyl ether 262.15
    m-xylene 134.05
    p-xylene 204.25
    chlorobenzene 292.68
    dimethyl carbonate 60.31
    n-octane 39.39
    formamide 70.96
    cyclopentanone 588.32
    2-pentanone 279.97
    anisole 211.12
    cyclopentyl methyl ether 330.15
    gamma-butyrolactone 553.53
    1-methoxy-2-propanol 244.67
    pyridine 492.84
    3-pentanone 189.72
    furfural 460.22
    n-dodecane 30.02
    diethylene glycol 167.06
    diisopropyl ether 99.34
    tert-amyl alcohol 355.12
    acetylacetone 238.02
    n-hexadecane 33.62
    acetophenone 206.08
    methyl propionate 177.4
    isopentyl acetate 367.52
    trichloroethylene 889.49
    n-nonanol 162.67
    cyclohexanol 391.47
    benzyl alcohol 176.28
    2-ethylhexanol 276.37
    isooctanol 150.88
    dipropyl ether 254.65
    1,2-dichlorobenzene 265.91
    ethyl lactate 100.52
    propylene carbonate 388.28
    n-methylformamide 119.98
    2-pentanol 261.16
    n-pentane 94.81
    1-propoxy-2-propanol 333.26
    1-methoxy-2-propyl acetate 266.33
    2-(2-methoxypropoxy) propanol 231.87
    mesitylene 101.48
    ε-caprolactone 483.64
    p-cymene 143.76
    epichlorohydrin 572.44
    1,1,1-trichloroethane 611.58
    2-aminoethanol 102.89
    morpholine-4-carbaldehyde 354.68
    sulfolane 474.17
    2,2,4-trimethylpentane 51.23
    2-methyltetrahydrofuran 689.27
    n-hexyl acetate 307.85
    isooctane 44.77
    2-(2-butoxyethoxy)ethanol 291.5
    sec-butyl acetate 156.14
    tert-butyl acetate 203.94
    decalin 78.19
    glycerin 95.2
    diglyme 445.96
    acrylic acid 173.63
    isopropyl myristate 136.48
    n-butyric acid 395.41
    acetyl acetate 181.46
    di(2-ethylhexyl) phthalate 131.21
    ethyl propionate 173.12
    nitromethane 327.92
    1,2-diethoxyethane 278.2
    benzonitrile 313.45
    trioctyl phosphate 96.82
    1-bromopropane 362.53
    gamma-valerolactone 598.33
    n-decanol 121.73
    triethyl phosphate 126.63
    4-methyl-2-pentanol 150.5
    propionitrile 295.83
    vinylene carbonate 314.08
    1,1,2-trichlorotrifluoroethane 347.72
    DMS 174.84
    cumene 111.05
    2-octanol 137.76
    2-hexanone 244.16
    octyl acetate 165.91
    limonene 220.1
    1,2-dimethoxyethane 339.16
    ethyl orthosilicate 123.29
    tributyl phosphate 119.28
    diacetone alcohol 229.55
    N,N-dimethylaniline 147.27
    acrylonitrile 285.03
    aniline 226.57
    1,3-propanediol 179.37
    bromobenzene 315.73
    dibromomethane 685.53
    1,1,2,2-tetrachloroethane 746.92
    2-methyl-cyclohexyl acetate 255.65
    tetrabutyl urea 139.02
    diisobutyl methanol 163.88
    2-phenylethanol 230.39
    styrene 156.95
    dioctyl adipate 192.53
    dimethyl sulfate 91.73
    ethyl butyrate 270.75
    methyl lactate 94.85
    butyl lactate 169.48
    diethyl carbonate 185.79
    propanediol butyl ether 215.29
    triethyl orthoformate 194.02
    p-tert-butyltoluene 141.14
    methyl 4-tert-butylbenzoate 213.84
    morpholine 678.48
    tert-butylamine 338.23
    n-dodecanol 98.91
    dimethoxymethane 148.39
    ethylene carbonate 269.95
    cyrene 198.63
    2-ethoxyethyl acetate 214.4
    2-ethylhexyl acetate 296.71
    1,2,4-trichlorobenzene 320.64
    4-methylpyridine 434.17
    dibutyl ether 215.01
    2,6-dimethyl-4-heptanol 163.88
    DEF 221.51
    dimethyl isosorbide 398.05
    tetrachloroethylene 439.91
    eugenol 193.43
    triacetin 238.88
    span 80 262.51
    1,4-butanediol 67.07
    1,1-dichloroethane 588.98
    2-methyl-1-pentanol 194.32
    methyl formate 100.74
    2-methyl-1-butanol 277.03
    n-decane 49.55
    butyronitrile 399.47
    3,7-dimethyl-1-octanol 197.23
    1-chlorooctane 148.47
    1-chlorotetradecane 65.36
    n-nonane 50.69
    undecane 37.26
    tert-butylcyclohexane 75.07
    cyclooctane 60.46
    cyclopentanol 372.08
    tetrahydropyran 759.54
    tert-amyl methyl ether 215.88
    2,5,8-trioxanonane 316.06
    1-hexene 256.87
    2-isopropoxyethanol 147.78
    2,2,2-trifluoroethanol 81.28
    methyl butyrate 248.47

    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