2-(3-Pentoxy)-1,3-cyclohexadiene

Overview IFRA Request a quote

  • Identifiers

    CAS number
    98677-92-0

    Molecular formula
    C11H18O

    SMILES
    CCC(CC)OC1=CCCC=C1

    Safety labels

  • Odor profile

    Fragrance
    Herbal 68.87%
    Fruity 59.46%
    Spicy 47.49%
    Mint 39.67%
    Green 37.16%
    Floral 37.13%
    Sweet 30.76%
    Woody 28.8%
    Fresh 26.19%
    Tropical 25.53%

     

    Flavor
    Herbal 51.27%
    Green 41.24%
    Spicy 31.86%
    Fresh 29.23%
    Herb 28.89%
    Fruity 27.1%
    Minty 26.75%
    Mint 25.93%
    Spice 25.67%
    Floral 23.29%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.37 (weak base)

    Molecular weight
    166.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    204°C

    Flash point

    • 69.15 ˚C est.

  • Synonyms

    • 2-(3-Pentoxy)-1,3-cyclohexadiene
    • 98677-92-0
    • DTXSID00243773
    • 2-[(Pentan-3-yl)oxy]cyclohexa-1,3-diene
    • 98677-92-0

  • Applications

    2-(3-Pentoxy)-1,3-cyclohexadiene (CAS 98677-92-0) is primarily regarded as an intermediate in organic synthesis and is evaluated for use in developing materials and polymers, owing to its conjugated diene system that can participate in Diels–Alder type cycloadditions to build complex ring structures. It may serve as a building block in industrial chemical production and can be assessed as a solvent or formulation co-component in certain formulations. In fragrance and perfumery, it may function as a precursor for aroma compounds or as an intermediate in fragrance chemistry, while in coatings and inks it can be explored as a reactive diene component for polymerizable formulations. It also appears as a target for research and development of specialty polymers and materials, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 717.44
    methanol 473.47
    isopropanol 718.41
    water 0.28
    ethyl acetate 1319.13
    n-propanol 721.22
    acetone 1142.26
    n-butanol 946.69
    acetonitrile 1088.22
    DMF 786.53
    toluene 1495.88
    isobutanol 701.09
    1,4-dioxane 1686.43
    methyl acetate 1017.84
    THF 2134.95
    2-butanone 1308.69
    n-pentanol 870.02
    sec-butanol 930.1
    n-hexane 1091.66
    ethylene glycol 70.81
    NMP 1074.52
    cyclohexane 1449.31
    DMSO 961.95
    n-butyl acetate 2191.74
    n-octanol 957.86
    chloroform 6941.97
    n-propyl acetate 1238.86
    acetic acid 696.78
    dichloromethane 5886.78
    cyclohexanone 2013.67
    propylene glycol 142.38
    isopropyl acetate 906.84
    DMAc 962.94
    2-ethoxyethanol 678.14
    isopentanol 1006.02
    n-heptane 870.87
    ethyl formate 727.03
    1,2-dichloroethane 2867.35
    n-hexanol 1385.76
    2-methoxyethanol 657.18
    isobutyl acetate 808.65
    tetrachloromethane 1351.0
    n-pentyl acetate 1209.92
    transcutol 2739.76
    n-heptanol 712.6
    ethylbenzene 1050.74
    MIBK 802.76
    2-propoxyethanol 1069.12
    tert-butanol 981.08
    MTBE 1338.71
    2-butoxyethanol 828.32
    propionic acid 639.29
    o-xylene 881.56
    formic acid 101.17
    diethyl ether 1486.78
    m-xylene 873.05
    p-xylene 1295.26
    chlorobenzene 2069.69
    dimethyl carbonate 320.55
    n-octane 366.32
    formamide 168.49
    cyclopentanone 1731.32
    2-pentanone 1143.61
    anisole 1224.27
    cyclopentyl methyl ether 1372.68
    gamma-butyrolactone 1651.21
    1-methoxy-2-propanol 633.62
    pyridine 2220.85
    3-pentanone 987.79
    furfural 1435.9
    n-dodecane 258.99
    diethylene glycol 439.0
    diisopropyl ether 594.68
    tert-amyl alcohol 1055.17
    acetylacetone 1041.04
    n-hexadecane 294.42
    acetophenone 1115.19
    methyl propionate 805.97
    isopentyl acetate 1739.86
    trichloroethylene 5304.56
    n-nonanol 821.24
    cyclohexanol 1245.06
    benzyl alcohol 807.47
    2-ethylhexanol 1153.22
    isooctanol 615.25
    dipropyl ether 1490.24
    1,2-dichlorobenzene 1896.05
    ethyl lactate 389.13
    propylene carbonate 1296.73
    n-methylformamide 372.94
    2-pentanol 858.35
    n-pentane 703.91
    1-propoxy-2-propanol 1013.71
    1-methoxy-2-propyl acetate 986.74
    2-(2-methoxypropoxy) propanol 809.64
    mesitylene 614.28
    ε-caprolactone 1817.48
    p-cymene 761.63
    epichlorohydrin 2150.19
    1,1,1-trichloroethane 3241.48
    2-aminoethanol 194.24
    morpholine-4-carbaldehyde 1052.28
    sulfolane 1768.19
    2,2,4-trimethylpentane 323.73
    2-methyltetrahydrofuran 2104.13
    n-hexyl acetate 1771.69
    isooctane 256.98
    2-(2-butoxyethoxy)ethanol 1008.36
    sec-butyl acetate 850.05
    tert-butyl acetate 891.89
    decalin 569.09
    glycerin 169.94
    diglyme 1760.18
    acrylic acid 497.04
    isopropyl myristate 779.68
    n-butyric acid 1175.27
    acetyl acetate 885.45
    di(2-ethylhexyl) phthalate 575.29
    ethyl propionate 979.29
    nitromethane 851.32
    1,2-diethoxyethane 1700.04
    benzonitrile 1625.75
    trioctyl phosphate 443.71
    1-bromopropane 2632.39
    gamma-valerolactone 1542.12
    n-decanol 604.31
    triethyl phosphate 589.92
    4-methyl-2-pentanol 555.0
    propionitrile 1053.66
    vinylene carbonate 1175.39
    1,1,2-trichlorotrifluoroethane 1246.31
    DMS 885.43
    cumene 702.04
    2-octanol 665.31
    2-hexanone 1272.21
    octyl acetate 902.73
    limonene 1109.26
    1,2-dimethoxyethane 1469.05
    ethyl orthosilicate 588.07
    tributyl phosphate 616.78
    diacetone alcohol 665.76
    N,N-dimethylaniline 880.03
    acrylonitrile 1009.46
    aniline 1036.58
    1,3-propanediol 360.0
    bromobenzene 2816.5
    dibromomethane 4787.14
    1,1,2,2-tetrachloroethane 4064.28
    2-methyl-cyclohexyl acetate 1053.77
    tetrabutyl urea 725.99
    diisobutyl methanol 645.53
    2-phenylethanol 971.4
    styrene 1416.2
    dioctyl adipate 998.44
    dimethyl sulfate 446.55
    ethyl butyrate 1452.78
    methyl lactate 300.05
    butyl lactate 706.97
    diethyl carbonate 1005.06
    propanediol butyl ether 676.73
    triethyl orthoformate 918.12
    p-tert-butyltoluene 691.74
    methyl 4-tert-butylbenzoate 912.66
    morpholine 1604.84
    tert-butylamine 951.64
    n-dodecanol 495.38
    dimethoxymethane 646.31
    ethylene carbonate 1031.88
    cyrene 556.66
    2-ethoxyethyl acetate 1133.9
    2-ethylhexyl acetate 1573.51
    1,2,4-trichlorobenzene 1928.0
    4-methylpyridine 2401.98
    dibutyl ether 1698.9
    2,6-dimethyl-4-heptanol 645.53
    DEF 1181.73
    dimethyl isosorbide 1174.57
    tetrachloroethylene 2667.75
    eugenol 793.15
    triacetin 1121.04
    span 80 856.1
    1,4-butanediol 216.22
    1,1-dichloroethane 3268.75
    2-methyl-1-pentanol 955.74
    methyl formate 315.51
    2-methyl-1-butanol 942.62
    n-decane 430.32
    butyronitrile 1508.99
    3,7-dimethyl-1-octanol 942.75
    1-chlorooctane 1186.12
    1-chlorotetradecane 496.38
    n-nonane 485.62
    undecane 319.03
    tert-butylcyclohexane 499.02
    cyclooctane 521.15
    cyclopentanol 939.44
    tetrahydropyran 2254.23
    tert-amyl methyl ether 1020.82
    2,5,8-trioxanonane 1170.41
    1-hexene 1816.58
    2-isopropoxyethanol 600.3
    2,2,2-trifluoroethanol 198.38
    methyl butyrate 1389.01

    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