4-tert-Pentylcyclohexanone

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  • Identifiers

    CAS number
    16587-71-6

    Molecular formula
    C11H20O

    SMILES
    CCC(C)(C)C1CCC(=O)CC1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 87.9%
    Dry 56.64%
    Camphoreous 52.05%
    Amber 49.98%
    Cedar 45.62%
    Musk 43.15%
    Orris 42.17%
    Vetiver 39.48%
    Animal 38.29%
    Earthy 38.01%

     

    Flavor
    Woody 42.5%
    Herbal 39.92%
    Green 36.31%
    Minty 36.11%
    Fresh 32.48%
    Spice 28.08%
    Camphor 27.97%
    Earthy 24.57%
    Musty 23.96%
    Fruity 23.68%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    10.02 (weak base)

    Molecular weight
    168.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    246°C

    Flash point

    • 74.59 ˚C est.

  • Synonyms

    • 16587-71-6
    • 4-(tert-Pentyl)cyclohexanone
    • 4-tert-Pentylcyclohexanone
    • 4-tert-Amylcyclohexanone
    • 4-(2-methylbutan-2-yl)cyclohexan-1-one
    • Cyclohexanone, 4-(1,1-dimethylpropyl)-
    • 4-(1,1-Dimethylpropyl)cyclohexanone
    • Orivone
    • CYCLOHEXANONE, 4-tert-PENTYL-
    • NSC 21167
    • 4-(tert-Pentyl)-cyclohexanone
    • EINECS 240-642-0
    • isopentylcyclohexanone
    • BRN 2240475
    • DTXSID4047127
    • AI3-39162
    • 4-Isopentylcyclohexanone
    • 5380BWU79X
    • NSC-21167
    • DTXCID2027127
    • 4-07-00-00096 (Beilstein Handbook Reference)
    • MFCD00013798
    • UNII-5380BWU79X
    • NSC21167
    • p-tert-Amylcyclohexanone
    • 4-tert-pentyl-cyclohexanone
    • SCHEMBL112039
    • CHEMBL3182470
    • Cyclohexanone,1-dimethylpropyl)-
    • DCSKAMGZSIRJAQ-UHFFFAOYSA-
    • WLN: L6VTJ DX2&1&1
    • RAA58771
    • ISOPENTYLCYCLOHEXANONE [INCI]
    • Tox21_302460
    • 4-(2-Methyl-sec-butyl)cyclohexanone
    • AKOS000119101
    • 4-(TERT.-PENTYL)-CYCLOHEXANONE
    • NCGC00256850-01
    • AS-63850
    • CAS-16587-71-6
    • DB-043630
    • CS-0207042
    • NS00011976
    • EN300-19066
    • F71288
    • Q27261076
    • Z104472532
    • InChI=1/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3
    • 240-642-0

  • Applications

    4-tert-Pentylcyclohexanone (CAS 16587-71-6) is used as a specialty odorant and fragrance ingredient in perfumery and cosmetics, contributing woody/amber notes and sometimes serving as a fixative to extend fragrance longevity; it is also commonly evaluated as an intermediate for the synthesis of other aroma compounds. In industrial manufacturing, it functions as a building block for aroma-related components in coatings, inks, and polymer formulations, and may be employed as a processing aid in niche formulation contexts, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1016.66
    methanol 934.62
    isopropanol 760.75
    water 2.1
    ethyl acetate 2429.38
    n-propanol 931.03
    acetone 3063.42
    n-butanol 802.69
    acetonitrile 1810.71
    DMF 2937.14
    toluene 1298.71
    isobutanol 645.9
    1,4-dioxane 2495.98
    methyl acetate 2011.48
    THF 5148.8
    2-butanone 2559.3
    n-pentanol 433.36
    sec-butanol 689.47
    n-hexane 185.69
    ethylene glycol 209.46
    NMP 3676.05
    cyclohexane 321.03
    DMSO 2999.19
    n-butyl acetate 1553.24
    n-octanol 331.3
    chloroform 4551.09
    n-propyl acetate 1229.58
    acetic acid 1120.14
    dichloromethane 4206.15
    cyclohexanone 3223.31
    propylene glycol 304.54
    isopropyl acetate 1574.78
    DMAc 2082.88
    2-ethoxyethanol 848.82
    isopentanol 723.47
    n-heptane 83.7
    ethyl formate 1224.66
    1,2-dichloroethane 3105.78
    n-hexanol 595.47
    2-methoxyethanol 1494.46
    isobutyl acetate 673.6
    tetrachloromethane 1034.44
    n-pentyl acetate 835.91
    transcutol 5729.5
    n-heptanol 286.58
    ethylbenzene 596.81
    MIBK 1077.38
    2-propoxyethanol 1298.51
    tert-butanol 982.17
    MTBE 1578.51
    2-butoxyethanol 691.93
    propionic acid 1127.11
    o-xylene 783.36
    formic acid 465.66
    diethyl ether 1757.14
    m-xylene 842.56
    p-xylene 708.32
    chlorobenzene 2107.64
    dimethyl carbonate 884.14
    n-octane 26.52
    formamide 1055.95
    cyclopentanone 4838.97
    2-pentanone 2069.69
    anisole 1426.3
    cyclopentyl methyl ether 2226.37
    gamma-butyrolactone 5307.59
    1-methoxy-2-propanol 1319.53
    pyridine 2459.07
    3-pentanone 1783.97
    furfural 3611.47
    n-dodecane 17.34
    diethylene glycol 781.73
    diisopropyl ether 591.29
    tert-amyl alcohol 877.07
    acetylacetone 2515.17
    n-hexadecane 21.81
    acetophenone 1249.22
    methyl propionate 1918.34
    isopentyl acetate 1322.85
    trichloroethylene 6087.48
    n-nonanol 277.88
    cyclohexanol 923.84
    benzyl alcohol 754.52
    2-ethylhexanol 412.54
    isooctanol 245.68
    dipropyl ether 690.44
    1,2-dichlorobenzene 1897.45
    ethyl lactate 445.71
    propylene carbonate 2396.71
    n-methylformamide 1822.8
    2-pentanol 593.29
    n-pentane 155.45
    1-propoxy-2-propanol 1011.29
    1-methoxy-2-propyl acetate 1790.79
    2-(2-methoxypropoxy) propanol 875.48
    mesitylene 527.57
    ε-caprolactone 2734.8
    p-cymene 336.31
    epichlorohydrin 4842.48
    1,1,1-trichloroethane 3466.13
    2-aminoethanol 469.66
    morpholine-4-carbaldehyde 2728.42
    sulfolane 5500.52
    2,2,4-trimethylpentane 89.36
    2-methyltetrahydrofuran 3499.32
    n-hexyl acetate 1269.07
    isooctane 72.79
    2-(2-butoxyethoxy)ethanol 1201.04
    sec-butyl acetate 869.72
    tert-butyl acetate 1812.23
    decalin 148.85
    glycerin 418.83
    diglyme 2300.57
    acrylic acid 1013.87
    isopropyl myristate 384.77
    n-butyric acid 1489.03
    acetyl acetate 1487.46
    di(2-ethylhexyl) phthalate 345.87
    ethyl propionate 1220.42
    nitromethane 3137.71
    1,2-diethoxyethane 1572.72
    benzonitrile 1268.24
    trioctyl phosphate 247.8
    1-bromopropane 1543.81
    gamma-valerolactone 4388.49
    n-decanol 186.17
    triethyl phosphate 449.38
    4-methyl-2-pentanol 365.38
    propionitrile 1359.74
    vinylene carbonate 2028.84
    1,1,2-trichlorotrifluoroethane 2349.63
    DMS 1313.16
    cumene 353.43
    2-octanol 205.04
    2-hexanone 1166.59
    octyl acetate 488.61
    limonene 491.12
    1,2-dimethoxyethane 1635.65
    ethyl orthosilicate 442.54
    tributyl phosphate 399.29
    diacetone alcohol 1422.28
    N,N-dimethylaniline 785.33
    acrylonitrile 1772.49
    aniline 1464.12
    1,3-propanediol 652.57
    bromobenzene 2249.94
    dibromomethane 2648.72
    1,1,2,2-tetrachloroethane 4389.63
    2-methyl-cyclohexyl acetate 773.57
    tetrabutyl urea 431.18
    diisobutyl methanol 278.36
    2-phenylethanol 852.78
    styrene 823.57
    dioctyl adipate 610.42
    dimethyl sulfate 1604.89
    ethyl butyrate 986.85
    methyl lactate 675.82
    butyl lactate 682.42
    diethyl carbonate 680.16
    propanediol butyl ether 721.83
    triethyl orthoformate 668.2
    p-tert-butyltoluene 346.46
    methyl 4-tert-butylbenzoate 889.93
    morpholine 2830.21
    tert-butylamine 677.14
    n-dodecanol 127.61
    dimethoxymethane 1761.33
    ethylene carbonate 1675.41
    cyrene 788.86
    2-ethoxyethyl acetate 1419.25
    2-ethylhexyl acetate 1066.42
    1,2,4-trichlorobenzene 2249.83
    4-methylpyridine 2682.04
    dibutyl ether 639.07
    2,6-dimethyl-4-heptanol 278.36
    DEF 1877.99
    dimethyl isosorbide 1766.67
    tetrachloroethylene 2782.28
    eugenol 738.55
    triacetin 1196.43
    span 80 675.44
    1,4-butanediol 222.72
    1,1-dichloroethane 2981.2
    2-methyl-1-pentanol 452.45
    methyl formate 1371.66
    2-methyl-1-butanol 687.09
    n-decane 37.38
    butyronitrile 1202.07
    3,7-dimethyl-1-octanol 423.87
    1-chlorooctane 296.58
    1-chlorotetradecane 84.0
    n-nonane 37.84
    undecane 24.34
    tert-butylcyclohexane 131.15
    cyclooctane 116.96
    cyclopentanol 1182.94
    tetrahydropyran 2763.08
    tert-amyl methyl ether 1092.33
    2,5,8-trioxanonane 1339.27
    1-hexene 528.97
    2-isopropoxyethanol 624.98
    2,2,2-trifluoroethanol 604.25
    methyl butyrate 1461.71

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.027 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.24 %
Category 2
Products applied to the axillae
 0.008 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.24 %
Category 3
Products applied to the face/body using fingertips
 0.16 % Category 8
Products with significant anogenital exposure
 0.013 %
Category 4
Products related to fine fragrance
 0.15 % Category 9
Products with body and hand exposure, primarily rinse off
 0.29 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.038 % Category 10A
Household care products with mostly hand contact
 0.061 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.038 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 1.1 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.038 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.013 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.013 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.013 %
Category 6
Products with oral and lip exposure
 0.061 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 61 %