1-(3,3-Dimethylcyclohexyl)pent-4-en-1-one

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  • Identifiers

    CAS number
    56973-87-6

    Molecular formula
    C13H22O

    SMILES
    CC1(CCCC(C1)C(=O)CCC=C)C

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fruity 84.64%
    Green 75.4%
    Herbal 63.31%
    Pineapple 41.7%
    Fresh 40.04%
    Tropical 36.89%
    Earthy 36.43%
    Metallic 34.29%
    Mint 32.77%
    Woody 32.74%

    Scent© AI

  • Properties

    XLogP3-AA
    3.7

    Molecular weight
    194.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    258°C

    Flash point est.
    104.91 ˚C

  • Synonyms

    • 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one
    • 56973-87-6
    • 4-Penten-1-one, 1-(3,3-dimethylcyclohexyl)-
    • EC 422-330-8
    • DTXSID2052231
    • SCHEMBL112213
    • DTXCID7030802
    • 3,3-dimethyl-1-(4-pentenoyl) cyclohexane
    • NS00005489
    • 1-(4-PENTENOYL)-3,3-DIMETHYL CYCLOHEXANE
    • 422-330-8

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 453.89
    methanol 316.6
    isopropanol 533.93
    water 0.24
    ethyl acetate 527.15
    n-propanol 448.27
    acetone 379.5
    n-butanol 491.29
    acetonitrile 247.97
    DMF 405.69
    toluene 362.24
    isobutanol 377.73
    1,4-dioxane 770.32
    methyl acetate 409.42
    THF 934.79
    2-butanone 509.07
    n-pentanol 306.98
    sec-butanol 418.9
    n-hexane 97.58
    ethylene glycol 47.06
    NMP 265.87
    cyclohexane 136.37
    DMSO 226.72
    n-butyl acetate 665.78
    n-octanol 252.03
    chloroform 1018.18
    n-propyl acetate 316.59
    acetic acid 191.46
    dichloromethane 643.64
    cyclohexanone 629.06
    propylene glycol 120.77
    isopropyl acetate 421.91
    DMAc 422.57
    2-ethoxyethanol 306.01
    isopentanol 488.72
    n-heptane 78.17
    ethyl formate 240.98
    1,2-dichloroethane 439.53
    n-hexanol 689.67
    2-methoxyethanol 457.02
    isobutyl acetate 293.99
    tetrachloromethane 138.68
    n-pentyl acetate 289.5
    transcutol 1433.27
    n-heptanol 253.74
    ethylbenzene 239.55
    MIBK 347.83
    2-propoxyethanol 704.59
    tert-butanol 629.34
    MTBE 617.05
    2-butoxyethanol 373.24
    propionic acid 212.88
    o-xylene 247.03
    formic acid 42.13
    diethyl ether 492.07
    m-xylene 297.62
    p-xylene 285.33
    chlorobenzene 375.9
    dimethyl carbonate 111.19
    n-octane 37.31
    formamide 54.78
    cyclopentanone 529.74
    2-pentanone 439.63
    anisole 377.89
    cyclopentyl methyl ether 440.82
    gamma-butyrolactone 450.13
    1-methoxy-2-propanol 515.94
    pyridine 538.45
    3-pentanone 304.77
    furfural 455.31
    n-dodecane 31.26
    diethylene glycol 336.19
    diisopropyl ether 211.83
    tert-amyl alcohol 445.24
    acetylacetone 391.38
    n-hexadecane 35.85
    acetophenone 304.57
    methyl propionate 309.64
    isopentyl acetate 647.62
    trichloroethylene 828.8
    n-nonanol 225.59
    cyclohexanol 401.44
    benzyl alcohol 266.14
    2-ethylhexanol 391.74
    isooctanol 220.63
    dipropyl ether 360.35
    1,2-dichlorobenzene 339.9
    ethyl lactate 159.83
    propylene carbonate 349.54
    n-methylformamide 150.45
    2-pentanol 396.45
    n-pentane 82.38
    1-propoxy-2-propanol 640.13
    1-methoxy-2-propyl acetate 542.87
    2-(2-methoxypropoxy) propanol 400.09
    mesitylene 206.59
    ε-caprolactone 542.94
    p-cymene 197.78
    epichlorohydrin 621.72
    1,1,1-trichloroethane 510.86
    2-aminoethanol 147.31
    morpholine-4-carbaldehyde 456.54
    sulfolane 364.64
    2,2,4-trimethylpentane 51.26
    2-methyltetrahydrofuran 700.35
    n-hexyl acetate 452.77
    isooctane 59.76
    2-(2-butoxyethoxy)ethanol 526.61
    sec-butyl acetate 298.89
    tert-butyl acetate 447.58
    decalin 83.54
    glycerin 133.87
    diglyme 787.03
    acrylic acid 143.01
    isopropyl myristate 207.64
    n-butyric acid 459.79
    acetyl acetate 267.44
    di(2-ethylhexyl) phthalate 178.03
    ethyl propionate 282.91
    nitromethane 246.44
    1,2-diethoxyethane 567.56
    benzonitrile 377.13
    trioctyl phosphate 127.18
    1-bromopropane 407.41
    gamma-valerolactone 697.05
    n-decanol 172.76
    triethyl phosphate 154.22
    4-methyl-2-pentanol 305.26
    propionitrile 340.97
    vinylene carbonate 320.63
    1,1,2-trichlorotrifluoroethane 347.8
    DMS 281.1
    cumene 187.04
    2-octanol 185.82
    2-hexanone 349.75
    octyl acetate 231.15
    limonene 258.1
    1,2-dimethoxyethane 565.28
    ethyl orthosilicate 161.18
    tributyl phosphate 163.09
    diacetone alcohol 394.47
    N,N-dimethylaniline 246.51
    acrylonitrile 304.5
    aniline 310.15
    1,3-propanediol 273.39
    bromobenzene 414.75
    dibromomethane 501.04
    1,1,2,2-tetrachloroethane 717.2
    2-methyl-cyclohexyl acetate 324.45
    tetrabutyl urea 186.2
    diisobutyl methanol 235.88
    2-phenylethanol 395.36
    styrene 259.49
    dioctyl adipate 241.01
    dimethyl sulfate 125.67
    ethyl butyrate 390.62
    methyl lactate 161.2
    butyl lactate 264.85
    diethyl carbonate 252.51
    propanediol butyl ether 356.5
    triethyl orthoformate 268.05
    p-tert-butyltoluene 194.48
    methyl 4-tert-butylbenzoate 317.92
    morpholine 789.27
    tert-butylamine 437.88
    n-dodecanol 135.94
    dimethoxymethane 332.13
    ethylene carbonate 288.17
    cyrene 233.66
    2-ethoxyethyl acetate 381.61
    2-ethylhexyl acetate 488.56
    1,2,4-trichlorobenzene 372.96
    4-methylpyridine 593.49
    dibutyl ether 331.89
    2,6-dimethyl-4-heptanol 235.88
    DEF 364.27
    dimethyl isosorbide 534.57
    tetrachloroethylene 418.21
    eugenol 298.93
    triacetin 357.54
    span 80 346.8
    1,4-butanediol 105.2
    1,1-dichloroethane 551.95
    2-methyl-1-pentanol 319.22
    methyl formate 122.72
    2-methyl-1-butanol 364.85
    n-decane 52.76
    butyronitrile 475.91
    3,7-dimethyl-1-octanol 318.89
    1-chlorooctane 191.0
    1-chlorotetradecane 80.12
    n-nonane 50.0
    undecane 39.25
    tert-butylcyclohexane 83.71
    cyclooctane 56.26
    cyclopentanol 323.47
    tetrahydropyran 815.0
    tert-amyl methyl ether 395.16
    2,5,8-trioxanonane 518.05
    1-hexene 306.73
    2-isopropoxyethanol 289.38
    2,2,2-trifluoroethanol 55.63
    methyl butyrate 358.58

    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