3-Cyclohexene-1-carboxaldehyde, 3-(4-methyl-3-penten-1-yl)-

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  • Identifiers

    CAS number
    52475-89-5

    Molecular formula
    C13H20O

    SMILES
    CC(=CCCC1=CCCC(C1)C=O)C

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Aldehydic 71.85%
    Citrus 64.51%
    Floral 62.9%
    Fresh 61.82%
    Fruity 52.35%
    Ozone 52.28%
    Green 45.02%
    Clean 38.55%
    Muguet 38.52%
    Waxy 36.44%

     

    Flavor
    Herbal 56.11%
    Green 52.28%
    Fresh 51.0%
    Spicy 49.41%
    Fatty 47.95%
    Spice 41.65%
    Floral 35.59%
    Oily 34.06%
    Fat 30.94%
    Woody 30.5%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.45 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    262°C

    Flash point

    • 117.74 ˚C est.

  • Synonyms

    • Myrac aldehyde 1
    • 52475-89-5
    • 1-Formyl-3-isohexenyl-3-cyclohexene
    • 3-Cyclohexene-1-carboxaldehyde, 3-(4-methyl-3-pentenyl)-
    • 3-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
    • EINECS 257-943-8
    • 3-Cyclohexene-1-carboxaldehyde, 3-(4-methyl-3-penten-1-yl)-
    • m-Myrac aldehyde
    • SCHEMBL717922
    • DTXSID1052161
    • 1-Formyl-3-(3-isohexenyl)-3-cyclohexene
    • DB-303888
    • NS00012964
    • 3-(4-Methyl-3-penten-1-yl)-3-cyclohexene-1-carbaldehyde
    • 3-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carbaldehyde #
    • 257-943-8

  • Applications

    3-Cyclohexene-1-carboxaldehyde, 3-(4-methyl-3-penten-1-yl)- (CAS 52475-89-5) is primarily employed as an intermediate and building block in the synthesis of aroma chemicals for perfumery and cosmetic formulations; it may serve as a fragrance component or precursor for other odor-active compounds used in household products; in industrial manufacturing it can function as a chemical intermediate for aroma-related derivatives and specialty materials; in polymers/plastics, it could be used as a reactive building block for making functional monomers or crosslinkable components; in coatings and inks, it may participate as a fragrance-related additive or reactive intermediate to develop scented formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 648.43
    methanol 436.02
    isopropanol 504.65
    water 0.08
    ethyl acetate 932.27
    n-propanol 485.01
    acetone 464.84
    n-butanol 537.22
    acetonitrile 407.33
    DMF 261.3
    toluene 463.43
    isobutanol 289.85
    1,4-dioxane 1161.04
    methyl acetate 477.54
    THF 995.63
    2-butanone 598.6
    n-pentanol 310.39
    sec-butanol 359.1
    n-hexane 96.97
    ethylene glycol 33.23
    NMP 179.78
    cyclohexane 139.2
    DMSO 255.55
    n-butyl acetate 658.37
    n-octanol 102.58
    chloroform 1408.81
    n-propyl acetate 425.96
    acetic acid 244.77
    dichloromethane 1109.6
    cyclohexanone 577.57
    propylene glycol 88.26
    isopropyl acetate 555.12
    DMAc 295.23
    2-ethoxyethanol 361.27
    isopentanol 449.2
    n-heptane 52.68
    ethyl formate 269.98
    1,2-dichloroethane 787.21
    n-hexanol 452.84
    2-methoxyethanol 551.06
    isobutyl acetate 277.92
    tetrachloromethane 164.58
    n-pentyl acetate 237.21
    transcutol 2341.69
    n-heptanol 126.04
    ethylbenzene 192.5
    MIBK 361.99
    2-propoxyethanol 598.33
    tert-butanol 525.16
    MTBE 689.87
    2-butoxyethanol 259.81
    propionic acid 201.95
    o-xylene 197.13
    formic acid 49.2
    diethyl ether 1074.21
    m-xylene 282.48
    p-xylene 201.03
    chlorobenzene 367.95
    dimethyl carbonate 96.65
    n-octane 16.84
    formamide 78.06
    cyclopentanone 431.26
    2-pentanone 582.49
    anisole 335.71
    cyclopentyl methyl ether 487.67
    gamma-butyrolactone 415.74
    1-methoxy-2-propanol 467.34
    pyridine 746.03
    3-pentanone 365.99
    furfural 416.38
    n-dodecane 11.04
    diethylene glycol 261.57
    diisopropyl ether 245.19
    tert-amyl alcohol 333.81
    acetylacetone 450.88
    n-hexadecane 12.88
    acetophenone 259.07
    methyl propionate 369.34
    isopentyl acetate 551.36
    trichloroethylene 1240.7
    n-nonanol 99.59
    cyclohexanol 346.07
    benzyl alcohol 241.2
    2-ethylhexanol 252.69
    isooctanol 113.09
    dipropyl ether 453.4
    1,2-dichlorobenzene 294.42
    ethyl lactate 119.09
    propylene carbonate 293.78
    n-methylformamide 133.57
    2-pentanol 376.6
    n-pentane 83.87
    1-propoxy-2-propanol 511.57
    1-methoxy-2-propyl acetate 565.26
    2-(2-methoxypropoxy) propanol 297.56
    mesitylene 156.85
    ε-caprolactone 509.54
    p-cymene 115.76
    epichlorohydrin 767.9
    1,1,1-trichloroethane 657.39
    2-aminoethanol 126.23
    morpholine-4-carbaldehyde 409.7
    sulfolane 302.5
    2,2,4-trimethylpentane 34.57
    2-methyltetrahydrofuran 780.55
    n-hexyl acetate 290.46
    isooctane 36.5
    2-(2-butoxyethoxy)ethanol 444.48
    sec-butyl acetate 332.11
    tert-butyl acetate 463.53
    decalin 58.24
    glycerin 102.91
    diglyme 840.24
    acrylic acid 126.74
    isopropyl myristate 124.43
    n-butyric acid 511.82
    acetyl acetate 353.38
    di(2-ethylhexyl) phthalate 106.39
    ethyl propionate 337.15
    nitromethane 320.66
    1,2-diethoxyethane 954.91
    benzonitrile 313.67
    trioctyl phosphate 67.22
    1-bromopropane 623.03
    gamma-valerolactone 638.15
    n-decanol 74.17
    triethyl phosphate 130.16
    4-methyl-2-pentanol 208.71
    propionitrile 405.98
    vinylene carbonate 257.16
    1,1,2-trichlorotrifluoroethane 342.28
    DMS 229.33
    cumene 122.06
    2-octanol 77.27
    2-hexanone 385.17
    octyl acetate 131.14
    limonene 170.46
    1,2-dimethoxyethane 676.76
    ethyl orthosilicate 143.69
    tributyl phosphate 98.6
    diacetone alcohol 362.82
    N,N-dimethylaniline 192.93
    acrylonitrile 322.73
    aniline 356.3
    1,3-propanediol 256.15
    bromobenzene 409.94
    dibromomethane 827.46
    1,1,2,2-tetrachloroethane 913.73
    2-methyl-cyclohexyl acetate 242.66
    tetrabutyl urea 109.9
    diisobutyl methanol 165.14
    2-phenylethanol 282.45
    styrene 250.24
    dioctyl adipate 167.39
    dimethyl sulfate 98.09
    ethyl butyrate 422.78
    methyl lactate 107.74
    butyl lactate 169.18
    diethyl carbonate 241.97
    propanediol butyl ether 205.62
    triethyl orthoformate 260.0
    p-tert-butyltoluene 115.77
    methyl 4-tert-butylbenzoate 200.73
    morpholine 1250.36
    tert-butylamine 394.56
    n-dodecanol 58.8
    dimethoxymethane 386.35
    ethylene carbonate 245.86
    cyrene 168.74
    2-ethoxyethyl acetate 407.72
    2-ethylhexyl acetate 399.87
    1,2,4-trichlorobenzene 327.14
    4-methylpyridine 677.23
    dibutyl ether 284.82
    2,6-dimethyl-4-heptanol 165.14
    DEF 438.75
    dimethyl isosorbide 437.78
    tetrachloroethylene 562.62
    eugenol 190.97
    triacetin 270.97
    span 80 225.09
    1,4-butanediol 79.98
    1,1-dichloroethane 785.43
    2-methyl-1-pentanol 270.67
    methyl formate 89.47
    2-methyl-1-butanol 339.15
    n-decane 21.2
    butyronitrile 555.71
    3,7-dimethyl-1-octanol 152.94
    1-chlorooctane 96.87
    1-chlorotetradecane 37.22
    n-nonane 20.64
    undecane 14.54
    tert-butylcyclohexane 52.95
    cyclooctane 44.74
    cyclopentanol 206.3
    tetrahydropyran 1220.63
    tert-amyl methyl ether 377.13
    2,5,8-trioxanonane 509.73
    1-hexene 331.88
    2-isopropoxyethanol 293.46
    2,2,2-trifluoroethanol 53.95
    methyl butyrate 433.63

    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