1-Cyclohexene-1-propanal, 4,4-dimethyl-

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  • Identifiers

    CAS number
    850997-10-3

    Molecular formula
    C11H18O

    SMILES
    CC1(CCC(=CC1)CCC=O)C

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 69.24%
    Aldehydic 56.06%
    Green 47.07%
    Fresh 44.64%
    Sweet 43.46%
    Ozone 39.04%
    Waxy 38.99%
    Muguet 38.93%
    Woody 38.36%
    Fruity 38.2%

     

    Flavor
    Fruity 53.78%
    Green 46.15%
    Herbal 44.81%
    Fresh 38.95%
    Woody 38.5%
    Spicy 38.44%
    Fatty 35.73%
    Floral 31.48%
    Spice 26.41%
    Sweet 26.32%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.36 (weak base)

    Molecular weight
    166.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    228°C

    Flash point

    • 95.28 ˚C est.

  • Synonyms

    • 1-Cyclohexene-1-propanal, 4,4-dimethyl-
    • 850997-10-3
    • DTXSID60889212
    • SCHEMBL2351438
    • DTXCID401028479
    • 3-(4,4-dimethyl-1-cyclohexen-1-yl)propanal

  • Applications

    For 1-Cyclohexene-1-propanal, 4,4-dimethyl- (CAS 850997-10-3), real-world applications include use as an intermediate for fragrance compounds in perfumery and for flavor compounds in flavor applications; it may serve as a precursor or reactive building block in cosmetic formulations and personal care ingredients; it can function as a reactive monomer or crosslinking component in polymer and plastics synthesis; it is used in coatings, inks, and adhesive formulations as a functional component; and as a building block for specialty chemicals in general industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 615.4
    methanol 309.64
    isopropanol 629.64
    water 0.5
    ethyl acetate 971.11
    n-propanol 552.19
    acetone 683.48
    n-butanol 514.97
    acetonitrile 530.93
    DMF 524.93
    toluene 338.41
    isobutanol 382.44
    1,4-dioxane 888.75
    methyl acetate 805.98
    THF 1018.25
    2-butanone 836.77
    n-pentanol 250.73
    sec-butanol 429.38
    n-hexane 53.54
    ethylene glycol 91.21
    NMP 252.3
    cyclohexane 78.55
    DMSO 327.73
    n-butyl acetate 568.56
    n-octanol 178.35
    chloroform 1159.94
    n-propyl acetate 357.58
    acetic acid 291.38
    dichloromethane 808.22
    cyclohexanone 619.21
    propylene glycol 225.4
    isopropyl acetate 552.57
    DMAc 437.13
    2-ethoxyethanol 351.05
    isopentanol 426.41
    n-heptane 51.99
    ethyl formate 343.82
    1,2-dichloroethane 536.65
    n-hexanol 509.6
    2-methoxyethanol 659.26
    isobutyl acetate 276.02
    tetrachloromethane 160.62
    n-pentyl acetate 234.9
    transcutol 1778.75
    n-heptanol 181.87
    ethylbenzene 181.56
    MIBK 380.76
    2-propoxyethanol 703.61
    tert-butanol 739.9
    MTBE 646.17
    2-butoxyethanol 321.42
    propionic acid 371.74
    o-xylene 199.29
    formic acid 77.19
    diethyl ether 612.57
    m-xylene 256.75
    p-xylene 216.57
    chlorobenzene 343.4
    dimethyl carbonate 195.34
    n-octane 22.55
    formamide 128.34
    cyclopentanone 687.87
    2-pentanone 615.71
    anisole 372.99
    cyclopentyl methyl ether 465.37
    gamma-butyrolactone 639.4
    1-methoxy-2-propanol 657.56
    pyridine 594.3
    3-pentanone 445.77
    furfural 511.55
    n-dodecane 18.67
    diethylene glycol 391.79
    diisopropyl ether 205.03
    tert-amyl alcohol 435.88
    acetylacetone 564.47
    n-hexadecane 21.18
    acetophenone 282.15
    methyl propionate 591.2
    isopentyl acetate 503.89
    trichloroethylene 1074.0
    n-nonanol 157.17
    cyclohexanol 320.57
    benzyl alcohol 239.4
    2-ethylhexanol 264.12
    isooctanol 151.29
    dipropyl ether 357.05
    1,2-dichlorobenzene 298.49
    ethyl lactate 170.4
    propylene carbonate 400.67
    n-methylformamide 271.23
    2-pentanol 377.46
    n-pentane 53.3
    1-propoxy-2-propanol 581.6
    1-methoxy-2-propyl acetate 618.24
    2-(2-methoxypropoxy) propanol 349.89
    mesitylene 167.33
    ε-caprolactone 536.4
    p-cymene 135.04
    epichlorohydrin 806.37
    1,1,1-trichloroethane 656.44
    2-aminoethanol 237.41
    morpholine-4-carbaldehyde 489.06
    sulfolane 439.3
    2,2,4-trimethylpentane 34.48
    2-methyltetrahydrofuran 746.73
    n-hexyl acetate 368.0
    isooctane 41.0
    2-(2-butoxyethoxy)ethanol 491.04
    sec-butyl acetate 318.12
    tert-butyl acetate 539.58
    decalin 48.65
    glycerin 223.97
    diglyme 783.78
    acrylic acid 247.77
    isopropyl myristate 156.93
    n-butyric acid 608.12
    acetyl acetate 420.52
    di(2-ethylhexyl) phthalate 128.99
    ethyl propionate 373.25
    nitromethane 507.93
    1,2-diethoxyethane 589.68
    benzonitrile 322.73
    trioctyl phosphate 89.46
    1-bromopropane 418.25
    gamma-valerolactone 818.48
    n-decanol 119.14
    triethyl phosphate 137.87
    4-methyl-2-pentanol 244.21
    propionitrile 531.41
    vinylene carbonate 372.39
    1,1,2-trichlorotrifluoroethane 425.54
    DMS 306.93
    cumene 131.92
    2-octanol 119.56
    2-hexanone 332.21
    octyl acetate 181.35
    limonene 184.88
    1,2-dimethoxyethane 543.11
    ethyl orthosilicate 142.4
    tributyl phosphate 124.09
    diacetone alcohol 481.54
    N,N-dimethylaniline 216.71
    acrylonitrile 512.69
    aniline 367.91
    1,3-propanediol 353.41
    bromobenzene 377.33
    dibromomethane 550.14
    1,1,2,2-tetrachloroethane 816.95
    2-methyl-cyclohexyl acetate 254.87
    tetrabutyl urea 141.15
    diisobutyl methanol 179.32
    2-phenylethanol 298.99
    styrene 218.86
    dioctyl adipate 201.67
    dimethyl sulfate 196.86
    ethyl butyrate 392.08
    methyl lactate 240.52
    butyl lactate 209.21
    diethyl carbonate 247.26
    propanediol butyl ether 309.85
    triethyl orthoformate 232.33
    p-tert-butyltoluene 146.68
    methyl 4-tert-butylbenzoate 279.74
    morpholine 966.66
    tert-butylamine 477.1
    n-dodecanol 92.47
    dimethoxymethane 441.15
    ethylene carbonate 327.06
    cyrene 210.61
    2-ethoxyethyl acetate 395.19
    2-ethylhexyl acetate 355.09
    1,2,4-trichlorobenzene 343.47
    4-methylpyridine 582.34
    dibutyl ether 251.14
    2,6-dimethyl-4-heptanol 179.32
    DEF 434.99
    dimethyl isosorbide 511.92
    tetrachloroethylene 473.89
    eugenol 253.15
    triacetin 367.42
    span 80 280.68
    1,4-butanediol 112.25
    1,1-dichloroethane 721.79
    2-methyl-1-pentanol 218.61
    methyl formate 197.91
    2-methyl-1-butanol 323.35
    n-decane 31.6
    butyronitrile 545.36
    3,7-dimethyl-1-octanol 210.77
    1-chlorooctane 127.42
    1-chlorotetradecane 53.45
    n-nonane 30.09
    undecane 23.8
    tert-butylcyclohexane 53.0
    cyclooctane 33.01
    cyclopentanol 299.56
    tetrahydropyran 860.02
    tert-amyl methyl ether 382.77
    2,5,8-trioxanonane 501.13
    1-hexene 212.62
    2-isopropoxyethanol 308.36
    2,2,2-trifluoroethanol 98.57
    methyl butyrate 413.66

    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