1,3-Cyclohexadiene

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  • Identifiers

    CAS number
    592-57-4

    Molecular formula
    C6H8

    SMILES
    C1CC=CC=C1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Citrus 44.37%
    Gassy 35.1%
    Sweet 33.84%
    Lemon 23.22%
    Dry 22.98%
    Musk 21.49%
    Warm 19.31%
    Earthy 16.31%
    Spicy 16.07%
    Metallic 15.79%

    Scent© AI

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.78 (weak base)

    Molecular weight
    80.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -89 °C

    Boiling point

    • 81 °C

    Flash point est.
    -1.43 ˚C

    Flash point expt.

    • 26 °C c.c.

    Solubility expt.

    • Solubility in water: none

  • Synonyms

    • 1,3-CYCLOHEXADIENE
    • Cyclohexa-1,3-diene
    • 592-57-4
    • CYCLOHEXADIENE
    • 1,2-dihydrobenzene
    • Cyclohexadiene-1,3
    • UNII-JV5W0EG5BP
    • JV5W0EG5BP
    • EINECS 209-764-1
    • MFCD00001532
    • BENZENE, DIHYDRO-
    • 29797-09-9
    • CHEBI:37610
    • DTXSID30862259
    • Dihydro-benzene; Cyclohexa-1,3-diene
    • 1165952-91-9
    • cyclohexa-1
    • 1,3 cyclohexadiene
    • 2,4-cyclohexadiene
    • EINECS 249-853-2
    • 1,-3-cyclohexadiene
    • 1,3-cyclo hexadiene
    • 1,3-cyclohexanediene
    • UNII-7Y6A5B2T62
    • DTXCID00811052
    • 7Y6A5B2T62
    • STR07880
    • STL281378
    • AKOS009119921
    • 1,3-Cyclohexadiene (Stabilized with BHT)
    • NS00042655
    • EN300-27318
    • F17012
    • A832226
    • Q387320
    • 1,3-Cyclohexadiene, contains 0.05% BHT as inhibitor, 97%

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 40.95
    methanol 31.62
    isopropanol 31.63
    water 0.05
    ethyl acetate 176.6
    n-propanol 45.51
    acetone 70.52
    n-butanol 48.53
    acetonitrile 82.29
    DMF 80.45
    toluene 142.27
    isobutanol 29.46
    1,4-dioxane 179.77
    methyl acetate 105.97
    THF 238.2
    2-butanone 102.28
    n-pentanol 39.34
    sec-butanol 45.54
    n-hexane 56.2
    ethylene glycol 8.68
    NMP 104.94
    cyclohexane 60.75
    DMSO 100.15
    n-butyl acetate 173.62
    n-octanol 35.95
    chloroform 459.73
    n-propyl acetate 87.34
    acetic acid 48.06
    dichloromethane 367.71
    cyclohexanone 117.57
    propylene glycol 16.63
    isopropyl acetate 98.81
    DMAc 93.45
    2-ethoxyethanol 50.26
    isopentanol 42.01
    n-heptane 81.1
    ethyl formate 45.95
    1,2-dichloroethane 202.37
    n-hexanol 74.67
    2-methoxyethanol 66.1
    isobutyl acetate 57.85
    tetrachloromethane 83.31
    n-pentyl acetate 69.54
    transcutol 293.69
    n-heptanol 35.98
    ethylbenzene 73.96
    MIBK 66.57
    2-propoxyethanol 99.12
    tert-butanol 45.31
    MTBE 83.18
    2-butoxyethanol 54.08
    propionic acid 54.03
    o-xylene 80.18
    formic acid 8.32
    diethyl ether 149.09
    m-xylene 82.51
    p-xylene 73.68
    chlorobenzene 134.31
    dimethyl carbonate 40.94
    n-octane 24.51
    formamide 14.94
    cyclopentanone 153.43
    2-pentanone 107.52
    anisole 112.65
    cyclopentyl methyl ether 145.17
    gamma-butyrolactone 154.49
    1-methoxy-2-propanol 71.24
    pyridine 227.5
    3-pentanone 102.81
    furfural 144.48
    n-dodecane 14.51
    diethylene glycol 48.96
    diisopropyl ether 56.96
    tert-amyl alcohol 53.51
    acetylacetone 116.46
    n-hexadecane 16.21
    acetophenone 91.38
    methyl propionate 99.78
    isopentyl acetate 115.65
    trichloroethylene 374.94
    n-nonanol 36.54
    cyclohexanol 51.83
    benzyl alcohol 50.67
    2-ethylhexanol 71.24
    isooctanol 30.67
    dipropyl ether 188.29
    1,2-dichlorobenzene 125.37
    ethyl lactate 35.05
    propylene carbonate 113.03
    n-methylformamide 31.49
    2-pentanol 43.17
    n-pentane 41.62
    1-propoxy-2-propanol 103.72
    1-methoxy-2-propyl acetate 137.19
    2-(2-methoxypropoxy) propanol 77.37
    mesitylene 52.46
    ε-caprolactone 124.69
    p-cymene 65.53
    epichlorohydrin 194.55
    1,1,1-trichloroethane 245.98
    2-aminoethanol 19.89
    morpholine-4-carbaldehyde 120.1
    sulfolane 159.85
    2,2,4-trimethylpentane 19.22
    2-methyltetrahydrofuran 183.23
    n-hexyl acetate 80.21
    isooctane 16.35
    2-(2-butoxyethoxy)ethanol 93.69
    sec-butyl acetate 72.45
    tert-butyl acetate 92.66
    decalin 39.25
    glycerin 21.96
    diglyme 195.24
    acrylic acid 47.13
    isopropyl myristate 50.36
    n-butyric acid 90.17
    acetyl acetate 121.52
    di(2-ethylhexyl) phthalate 39.73
    ethyl propionate 97.15
    nitromethane 83.74
    1,2-diethoxyethane 198.46
    benzonitrile 95.42
    trioctyl phosphate 24.69
    1-bromopropane 186.01
    gamma-valerolactone 136.87
    n-decanol 29.1
    triethyl phosphate 60.26
    4-methyl-2-pentanol 30.43
    propionitrile 86.38
    vinylene carbonate 92.02
    1,1,2-trichlorotrifluoroethane 128.56
    DMS 75.45
    cumene 48.44
    2-octanol 25.12
    2-hexanone 84.56
    octyl acetate 55.48
    limonene 93.66
    1,2-dimethoxyethane 113.57
    ethyl orthosilicate 62.62
    tributyl phosphate 34.96
    diacetone alcohol 71.56
    N,N-dimethylaniline 78.87
    acrylonitrile 89.21
    aniline 92.83
    1,3-propanediol 26.57
    bromobenzene 188.95
    dibromomethane 281.39
    1,1,2,2-tetrachloroethane 299.1
    2-methyl-cyclohexyl acetate 93.54
    tetrabutyl urea 44.49
    diisobutyl methanol 51.52
    2-phenylethanol 71.67
    styrene 104.28
    dioctyl adipate 70.19
    dimethyl sulfate 59.88
    ethyl butyrate 166.82
    methyl lactate 39.24
    butyl lactate 42.49
    diethyl carbonate 99.4
    propanediol butyl ether 39.4
    triethyl orthoformate 109.38
    p-tert-butyltoluene 61.07
    methyl 4-tert-butylbenzoate 75.45
    morpholine 167.52
    tert-butylamine 39.75
    n-dodecanol 25.52
    dimethoxymethane 76.48
    ethylene carbonate 75.63
    cyrene 57.39
    2-ethoxyethyl acetate 95.24
    2-ethylhexyl acetate 111.62
    1,2,4-trichlorobenzene 144.26
    4-methylpyridine 167.07
    dibutyl ether 111.47
    2,6-dimethyl-4-heptanol 51.52
    DEF 118.93
    dimethyl isosorbide 143.27
    tetrachloroethylene 182.17
    eugenol 60.97
    triacetin 96.64
    span 80 73.38
    1,4-butanediol 11.32
    1,1-dichloroethane 187.94
    2-methyl-1-pentanol 41.4
    methyl formate 23.44
    2-methyl-1-butanol 43.51
    n-decane 24.08
    butyronitrile 92.34
    3,7-dimethyl-1-octanol 47.7
    1-chlorooctane 53.59
    1-chlorotetradecane 26.73
    n-nonane 26.02
    undecane 17.71
    tert-butylcyclohexane 31.61
    cyclooctane 39.29
    cyclopentanol 45.69
    tetrahydropyran 171.09
    tert-amyl methyl ether 80.77
    2,5,8-trioxanonane 149.89
    1-hexene 105.78
    2-isopropoxyethanol 44.0
    2,2,2-trifluoroethanol 17.3
    methyl butyrate 97.37

    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