1,6-Heptadien-3-one, 2-Cyclohexyl-

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  • Identifiers

    CAS number
    313973-37-4

    Molecular formula
    C13H20O

    SMILES
    C=CCCC(=O)C(=C)C1CCCCC1

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 92.7%
    Green 85.55%
    Pineapple 58.91%
    Sweet 54.95%
    Herbal 53.15%
    Tropical 48.8%
    Metallic 41.43%
    Fresh 36.2%
    Earthy 33.06%
    Weedy 30.98%

     

    Flavor
    Herbal 29.22%
    Spicy 21.68%
    Basil 21.32%
    Lovage 20.23%
    Oriental 19.92%
    Terpentine 19.91%
    Outdoor 19.89%
    Nitrile 19.85%
    Leaves 19.77%
    Heather 19.59%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    7.11 (neutral)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    270°C

    Flash point

    • 107.82 ˚C est.

  • Synonyms

    • 1,6-Heptadien-3-one, 2-cyclohexyl-
    • 313973-37-4
    • DTXSID0074970
    • 2-cyclohexyl-1,6-heptadien-3-one
    • 2-cyclohexylhepta-1,6-dien-3-one
    • SCHEMBL180345
    • DTXCID8038354
    • 441-580-9
    • 639-617-0
    • Pharaone

  • Applications

    1,6-Heptadien-3-one, 2-Cyclohexyl- (CAS 313973-37-4) is primarily used as an organic synthesis intermediate. It serves as a building block in the preparation of pharmaceutical and agrochemical compounds; it may function as an odorant or fragrance precursor in perfumery and personal care formulations, and can be evaluated for use in cosmetics as a fragrance ingredient. In industrial manufacturing, it can be employed as a starting material for specialty polymers and resin components used in coatings and inks; and it is sometimes considered for polymer chemistry applications as a monomer or crosslinking precursor in specialist plastics and coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1712.53
    methanol 1385.07
    isopropanol 1992.1
    water 0.15
    ethyl acetate 2178.64
    n-propanol 1664.09
    acetone 2513.78
    n-butanol 1630.1
    acetonitrile 2151.28
    DMF 2328.79
    toluene 1176.48
    isobutanol 1316.95
    1,4-dioxane 2495.01
    methyl acetate 1543.41
    THF 2662.58
    2-butanone 2053.18
    n-pentanol 827.97
    sec-butanol 1323.98
    n-hexane 206.28
    ethylene glycol 95.04
    NMP 1239.14
    cyclohexane 447.63
    DMSO 1241.21
    n-butyl acetate 1736.36
    n-octanol 379.07
    chloroform 4832.76
    n-propyl acetate 1137.2
    acetic acid 836.38
    dichloromethane 3995.18
    cyclohexanone 2857.98
    propylene glycol 212.35
    isopropyl acetate 1367.84
    DMAc 1248.71
    2-ethoxyethanol 731.54
    isopentanol 1348.91
    n-heptane 106.52
    ethyl formate 1199.99
    1,2-dichloroethane 2755.58
    n-hexanol 1069.79
    2-methoxyethanol 1315.7
    isobutyl acetate 684.27
    tetrachloromethane 612.22
    n-pentyl acetate 803.43
    transcutol 3213.88
    n-heptanol 387.09
    ethylbenzene 538.74
    MIBK 979.49
    2-propoxyethanol 1246.8
    tert-butanol 1779.9
    MTBE 1875.24
    2-butoxyethanol 632.31
    propionic acid 846.71
    o-xylene 550.39
    formic acid 144.21
    diethyl ether 2251.39
    m-xylene 630.72
    p-xylene 616.88
    chlorobenzene 1650.29
    dimethyl carbonate 383.03
    n-octane 49.81
    formamide 306.81
    cyclopentanone 2443.61
    2-pentanone 1886.25
    anisole 915.11
    cyclopentyl methyl ether 1329.73
    gamma-butyrolactone 2210.31
    1-methoxy-2-propanol 1169.74
    pyridine 3008.87
    3-pentanone 1109.72
    furfural 1711.75
    n-dodecane 35.44
    diethylene glycol 547.84
    diisopropyl ether 512.32
    tert-amyl alcohol 1137.68
    acetylacetone 1447.16
    n-hexadecane 43.09
    acetophenone 741.3
    methyl propionate 1125.66
    isopentyl acetate 1421.99
    trichloroethylene 4601.88
    n-nonanol 324.52
    cyclohexanol 1343.42
    benzyl alcohol 653.5
    2-ethylhexanol 594.88
    isooctanol 340.11
    dipropyl ether 768.12
    1,2-dichlorobenzene 1147.82
    ethyl lactate 308.35
    propylene carbonate 1273.31
    n-methylformamide 952.3
    2-pentanol 1162.16
    n-pentane 200.41
    1-propoxy-2-propanol 1002.12
    1-methoxy-2-propyl acetate 1020.02
    2-(2-methoxypropoxy) propanol 553.24
    mesitylene 392.74
    ε-caprolactone 2025.53
    p-cymene 273.2
    epichlorohydrin 2795.19
    1,1,1-trichloroethane 2581.49
    2-aminoethanol 328.03
    morpholine-4-carbaldehyde 1303.77
    sulfolane 1574.62
    2,2,4-trimethylpentane 75.79
    2-methyltetrahydrofuran 2172.79
    n-hexyl acetate 916.62
    isooctane 76.9
    2-(2-butoxyethoxy)ethanol 814.34
    sec-butyl acetate 724.12
    tert-butyl acetate 1092.1
    decalin 147.0
    glycerin 250.33
    diglyme 1569.55
    acrylic acid 567.52
    isopropyl myristate 330.36
    n-butyric acid 1893.08
    acetyl acetate 959.45
    di(2-ethylhexyl) phthalate 260.83
    ethyl propionate 848.39
    nitromethane 1533.85
    1,2-diethoxyethane 1405.28
    benzonitrile 1335.86
    trioctyl phosphate 189.93
    1-bromopropane 1857.54
    gamma-valerolactone 2422.63
    n-decanol 226.21
    triethyl phosphate 267.93
    4-methyl-2-pentanol 547.27
    propionitrile 1948.78
    vinylene carbonate 1174.53
    1,1,2-trichlorotrifluoroethane 1114.72
    DMS 596.02
    cumene 313.67
    2-octanol 296.5
    2-hexanone 1083.28
    octyl acetate 394.63
    limonene 418.59
    1,2-dimethoxyethane 1733.06
    ethyl orthosilicate 271.67
    tributyl phosphate 254.52
    diacetone alcohol 853.57
    N,N-dimethylaniline 459.04
    acrylonitrile 1783.95
    aniline 1177.12
    1,3-propanediol 729.8
    bromobenzene 1773.69
    dibromomethane 2808.23
    1,1,2,2-tetrachloroethane 3489.26
    2-methyl-cyclohexyl acetate 506.4
    tetrabutyl urea 309.03
    diisobutyl methanol 363.19
    2-phenylethanol 650.54
    styrene 787.28
    dioctyl adipate 404.88
    dimethyl sulfate 455.28
    ethyl butyrate 922.79
    methyl lactate 371.09
    butyl lactate 488.49
    diethyl carbonate 554.29
    propanediol butyl ether 511.75
    triethyl orthoformate 523.96
    p-tert-butyltoluene 257.06
    methyl 4-tert-butylbenzoate 520.68
    morpholine 2924.43
    tert-butylamine 1178.63
    n-dodecanol 167.49
    dimethoxymethane 1225.08
    ethylene carbonate 1083.08
    cyrene 381.85
    2-ethoxyethyl acetate 882.27
    2-ethylhexyl acetate 951.3
    1,2,4-trichlorobenzene 1232.05
    4-methylpyridine 2640.85
    dibutyl ether 717.87
    2,6-dimethyl-4-heptanol 363.19
    DEF 1551.95
    dimethyl isosorbide 842.28
    tetrachloroethylene 2035.67
    eugenol 494.37
    triacetin 609.22
    span 80 488.51
    1,4-butanediol 216.08
    1,1-dichloroethane 3235.9
    2-methyl-1-pentanol 715.18
    methyl formate 690.29
    2-methyl-1-butanol 1156.72
    n-decane 67.29
    butyronitrile 2327.66
    3,7-dimethyl-1-octanol 423.03
    1-chlorooctane 332.85
    1-chlorotetradecane 111.23
    n-nonane 66.11
    undecane 46.96
    tert-butylcyclohexane 121.67
    cyclooctane 110.34
    cyclopentanol 1118.93
    tetrahydropyran 3227.1
    tert-amyl methyl ether 911.99
    2,5,8-trioxanonane 871.55
    1-hexene 853.06
    2-isopropoxyethanol 555.66
    2,2,2-trifluoroethanol 231.8
    methyl butyrate 1355.96

    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