Pentanal, 4-(4-methyl-3-cyclohexen-1-ylidene)-, (4E)-

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  • Identifiers

    CAS number
    32540-03-7

    Molecular formula
    C12H18O

    SMILES
    CC1=CC/C(=C(\C)/CCC=O)/CC1

  • Odor profile

    Fragrance
    Floral 77.48%
    Aldehydic 52.02%
    Sweet 46.99%
    Fresh 46.37%
    Citrus 43.94%
    Waxy 41.92%
    Fruity 41.0%
    Muguet 37.26%
    Ozone 36.84%
    Lily 36.62%

     

    Flavor
    Herbal 55.44%
    Spicy 54.22%
    Fresh 48.88%
    Green 46.46%
    Fatty 42.52%
    Woody 39.12%
    Floral 38.28%
    Citrus 36.0%
    Fruity 34.1%
    Spice 33.59%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.82 (weak base)

    Molecular weight
    178.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    270°C

    Flash point

    • 107.61 ˚C est.

  • Synonyms

    • 32540-03-7
    • 4-(4-Methyl-3-cyclohexen-1-ylidene)pentanal
    • (4E)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal
    • Pentanal, 4-(4-methyl-3-cyclohexen-1-ylidene)-, (4E)-
    • 53585-11-8
    • Pentanal, 4-(4-methyl-3-cyclohexen-1-ylidene)-
    • SCHEMBL4119500
    • DTXSID00886063
    • DIXPNXMCGXWBQL-QXMHVHEDSA-N

  • Applications

    Pentanal, 4-(4-methyl-3-cyclohexen-1-ylidene)-, (4E)-, CAS number: 32540-03-7 is primarily used as a fragrance and flavor intermediate, serving as an odorant and a building block in the synthesis of more complex aroma compounds for perfumery and flavor applications. It is commonly evaluated as a synthetic intermediate in cosmetics and personal care formulations to introduce specific odor characteristics. In polymer and plastics chemistry, the aldehyde/olefin structure provides a versatile building block for specialty materials and may act as a precursor for crosslinkable or functionalized polymers. In industrial manufacturing, it may be used as a niche intermediate for the synthesis of advanced specialty chemicals used in coatings and inks, subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 552.22
    methanol 362.07
    isopropanol 424.21
    water 0.14
    ethyl acetate 1084.07
    n-propanol 479.49
    acetone 626.27
    n-butanol 412.31
    acetonitrile 678.31
    DMF 440.95
    toluene 576.22
    isobutanol 265.48
    1,4-dioxane 1465.04
    methyl acetate 754.56
    THF 1116.46
    2-butanone 842.89
    n-pentanol 224.6
    sec-butanol 311.1
    n-hexane 37.64
    ethylene glycol 46.34
    NMP 301.28
    cyclohexane 78.84
    DMSO 459.6
    n-butyl acetate 538.64
    n-octanol 72.85
    chloroform 1736.14
    n-propyl acetate 392.21
    acetic acid 223.91
    dichloromethane 1526.99
    cyclohexanone 732.02
    propylene glycol 102.61
    isopropyl acetate 463.92
    DMAc 414.87
    2-ethoxyethanol 344.11
    isopentanol 297.61
    n-heptane 24.14
    ethyl formate 321.42
    1,2-dichloroethane 1036.46
    n-hexanol 304.37
    2-methoxyethanol 574.54
    isobutyl acetate 224.36
    tetrachloromethane 200.99
    n-pentyl acetate 196.78
    transcutol 2243.5
    n-heptanol 93.27
    ethylbenzene 213.0
    MIBK 276.89
    2-propoxyethanol 498.63
    tert-butanol 469.49
    MTBE 521.48
    2-butoxyethanol 217.64
    propionic acid 281.04
    o-xylene 240.95
    formic acid 59.65
    diethyl ether 954.14
    m-xylene 284.56
    p-xylene 230.3
    chlorobenzene 473.43
    dimethyl carbonate 149.15
    n-octane 7.89
    formamide 132.82
    cyclopentanone 705.9
    2-pentanone 590.96
    anisole 433.04
    cyclopentyl methyl ether 502.4
    gamma-butyrolactone 718.8
    1-methoxy-2-propanol 442.06
    pyridine 1089.09
    3-pentanone 484.69
    furfural 585.63
    n-dodecane 5.56
    diethylene glycol 238.96
    diisopropyl ether 167.5
    tert-amyl alcohol 303.92
    acetylacetone 520.16
    n-hexadecane 6.82
    acetophenone 306.74
    methyl propionate 546.95
    isopentyl acetate 432.71
    trichloroethylene 1728.79
    n-nonanol 72.63
    cyclohexanol 296.15
    benzyl alcohol 266.92
    2-ethylhexanol 171.61
    isooctanol 80.04
    dipropyl ether 320.91
    1,2-dichlorobenzene 377.59
    ethyl lactate 114.62
    propylene carbonate 352.7
    n-methylformamide 249.77
    2-pentanol 259.94
    n-pentane 37.55
    1-propoxy-2-propanol 373.28
    1-methoxy-2-propyl acetate 532.83
    2-(2-methoxypropoxy) propanol 273.59
    mesitylene 144.99
    ε-caprolactone 663.32
    p-cymene 100.4
    epichlorohydrin 1126.84
    1,1,1-trichloroethane 864.91
    2-aminoethanol 144.96
    morpholine-4-carbaldehyde 585.89
    sulfolane 497.47
    2,2,4-trimethylpentane 18.21
    2-methyltetrahydrofuran 938.14
    n-hexyl acetate 257.72
    isooctane 17.2
    2-(2-butoxyethoxy)ethanol 389.21
    sec-butyl acetate 276.26
    tert-butyl acetate 408.87
    decalin 38.11
    glycerin 115.75
    diglyme 770.02
    acrylic acid 180.96
    isopropyl myristate 102.21
    n-butyric acid 464.01
    acetyl acetate 377.23
    di(2-ethylhexyl) phthalate 95.1
    ethyl propionate 356.57
    nitromethane 502.61
    1,2-diethoxyethane 791.52
    benzonitrile 367.79
    trioctyl phosphate 57.79
    1-bromopropane 622.11
    gamma-valerolactone 917.89
    n-decanol 53.51
    triethyl phosphate 124.27
    4-methyl-2-pentanol 128.42
    propionitrile 584.61
    vinylene carbonate 329.73
    1,1,2-trichlorotrifluoroethane 443.73
    DMS 279.04
    cumene 121.24
    2-octanol 54.08
    2-hexanone 346.62
    octyl acetate 113.55
    limonene 144.55
    1,2-dimethoxyethane 658.53
    ethyl orthosilicate 130.45
    tributyl phosphate 85.16
    diacetone alcohol 343.6
    N,N-dimethylaniline 222.02
    acrylonitrile 577.86
    aniline 509.0
    1,3-propanediol 250.25
    bromobenzene 536.97
    dibromomethane 995.16
    1,1,2,2-tetrachloroethane 1227.62
    2-methyl-cyclohexyl acetate 220.62
    tetrabutyl urea 100.71
    diisobutyl methanol 102.91
    2-phenylethanol 272.35
    styrene 298.64
    dioctyl adipate 153.24
    dimethyl sulfate 178.09
    ethyl butyrate 359.43
    methyl lactate 135.36
    butyl lactate 144.27
    diethyl carbonate 223.9
    propanediol butyl ether 178.05
    triethyl orthoformate 217.99
    p-tert-butyltoluene 100.31
    methyl 4-tert-butylbenzoate 211.69
    morpholine 1611.21
    tert-butylamine 300.45
    n-dodecanol 40.85
    dimethoxymethane 450.46
    ethylene carbonate 285.53
    cyrene 177.47
    2-ethoxyethyl acetate 390.15
    2-ethylhexyl acetate 331.88
    1,2,4-trichlorobenzene 445.95
    4-methylpyridine 910.91
    dibutyl ether 198.14
    2,6-dimethyl-4-heptanol 102.91
    DEF 531.85
    dimethyl isosorbide 445.85
    tetrachloroethylene 711.44
    eugenol 191.32
    triacetin 279.87
    span 80 187.13
    1,4-butanediol 71.27
    1,1-dichloroethane 1024.76
    2-methyl-1-pentanol 185.96
    methyl formate 164.44
    2-methyl-1-butanol 263.5
    n-decane 10.9
    butyronitrile 519.17
    3,7-dimethyl-1-octanol 112.33
    1-chlorooctane 68.4
    1-chlorotetradecane 24.51
    n-nonane 10.35
    undecane 7.42
    tert-butylcyclohexane 34.16
    cyclooctane 24.05
    cyclopentanol 233.78
    tetrahydropyran 1303.77
    tert-amyl methyl ether 306.48
    2,5,8-trioxanonane 499.29
    1-hexene 201.77
    2-isopropoxyethanol 247.2
    2,2,2-trifluoroethanol 66.89
    methyl butyrate 437.32

    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