1,3-Cyclohexadiene, 1,5,5,6-tetramethyl-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    514-94-3

    Molecular formula
    C10H16

    SMILES
    CC1C(=CC=CC1(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 80.66%
    Herbal 63.85%
    Spicy 63.12%
    Citrus 53.9%
    Terpenic 53.46%
    Sweet 53.42%
    Fresh 47.83%
    Camphoreous 47.25%
    Pine 46.39%
    Dry 38.88%

     

    Flavor
    Woody 74.39%
    Wood 45.77%
    Camphor 44.16%
    Herbal 40.39%
    Green 40.18%
    Pine 38.26%
    Citrus 36.1%
    Fresh 34.17%
    Sweet 33.76%
    Terpene 33.7%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    10.32 (weak base)

    Molecular weight
    136.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    164°C

    Flash point

    • 46.84 ˚C est.

  • Synonyms

    • 1,3-Cyclohexadiene, 1,5,5,6-tetramethyl-
    • RefChem:414163
    • alpha-Pyronene
    • 1,5,5,6-tetramethylcyclohexa-1,3-diene
    • .alpha.-Pyronene
    • 1,5,5,6-TETRAMETHYL-1,3-CYCLOHEXADIENE
    • 514-94-3
    • SCHEMBL8816870
    • SCHEMBL11799495
    • DTXSID90965715
    • AKOS006275463
    • 1,5,5,6-Tetramethyl-1,3-cyclohexadiene #
    • 514-94-3

  • Applications

    Chemical name: 1,3-Cyclohexadiene, 1,5,5,6-tetramethyl-, CAS number: 514-94-3 is primarily used as an intermediate and odorant precursor in the fragrance industry, serving as a building block for fragrance materials and aroma compounds used in perfumery and cosmetics/personal care. It is also viewed as an intermediate for the synthesis of specialty polymers and resins, supporting polymer/plastics applications. In coatings and inks, the compound may act as a precursor for resin systems and formulation components to improve stability and curing characteristics. In addition, it is considered a building block for industrial chemical synthesis and may be evaluated for intermediate applications in industry, subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 230.31
    methanol 162.39
    isopropanol 176.23
    water 0.26
    ethyl acetate 434.63
    n-propanol 213.62
    acetone 240.35
    n-butanol 277.75
    acetonitrile 216.29
    DMF 188.74
    toluene 432.68
    isobutanol 162.32
    1,4-dioxane 654.79
    methyl acetate 272.05
    THF 1088.14
    2-butanone 322.67
    n-pentanol 177.33
    sec-butanol 200.63
    n-hexane 303.22
    ethylene glycol 15.12
    NMP 277.56
    cyclohexane 315.26
    DMSO 127.82
    n-butyl acetate 598.64
    n-octanol 182.82
    chloroform 675.29
    n-propyl acetate 235.87
    acetic acid 102.49
    dichloromethane 546.73
    cyclohexanone 446.76
    propylene glycol 30.04
    isopropyl acetate 299.68
    DMAc 225.84
    2-ethoxyethanol 149.72
    isopentanol 234.41
    n-heptane 295.29
    ethyl formate 153.71
    1,2-dichloroethane 368.43
    n-hexanol 514.73
    2-methoxyethanol 219.75
    isobutyl acetate 180.38
    tetrachloromethane 212.2
    n-pentyl acetate 265.04
    transcutol 729.94
    n-heptanol 214.29
    ethylbenzene 200.81
    MIBK 253.3
    2-propoxyethanol 449.23
    tert-butanol 251.85
    MTBE 493.14
    2-butoxyethanol 232.73
    propionic acid 106.02
    o-xylene 229.03
    formic acid 23.31
    diethyl ether 677.59
    m-xylene 285.7
    p-xylene 235.85
    chlorobenzene 320.34
    dimethyl carbonate 96.69
    n-octane 93.72
    formamide 38.96
    cyclopentanone 450.03
    2-pentanone 351.62
    anisole 299.4
    cyclopentyl methyl ether 590.09
    gamma-butyrolactone 386.25
    1-methoxy-2-propanol 212.06
    pyridine 415.8
    3-pentanone 312.54
    furfural 277.88
    n-dodecane 50.21
    diethylene glycol 139.32
    diisopropyl ether 302.61
    tert-amyl alcohol 254.41
    acetylacetone 275.33
    n-hexadecane 57.93
    acetophenone 205.64
    methyl propionate 266.22
    isopentyl acetate 478.0
    trichloroethylene 520.36
    n-nonanol 183.4
    cyclohexanol 251.2
    benzyl alcohol 132.63
    2-ethylhexanol 377.51
    isooctanol 180.7
    dipropyl ether 678.01
    1,2-dichlorobenzene 289.63
    ethyl lactate 74.48
    propylene carbonate 245.7
    n-methylformamide 87.37
    2-pentanol 226.12
    n-pentane 237.54
    1-propoxy-2-propanol 393.22
    1-methoxy-2-propyl acetate 390.71
    2-(2-methoxypropoxy) propanol 242.4
    mesitylene 197.19
    ε-caprolactone 392.73
    p-cymene 205.7
    epichlorohydrin 454.29
    1,1,1-trichloroethane 449.63
    2-aminoethanol 49.04
    morpholine-4-carbaldehyde 319.84
    sulfolane 306.1
    2,2,4-trimethylpentane 102.43
    2-methyltetrahydrofuran 781.9
    n-hexyl acetate 349.55
    isooctane 96.73
    2-(2-butoxyethoxy)ethanol 313.04
    sec-butyl acetate 203.29
    tert-butyl acetate 337.9
    decalin 139.07
    glycerin 36.45
    diglyme 499.84
    acrylic acid 67.61
    isopropyl myristate 176.3
    n-butyric acid 245.6
    acetyl acetate 227.39
    di(2-ethylhexyl) phthalate 122.63
    ethyl propionate 238.54
    nitromethane 154.34
    1,2-diethoxyethane 570.03
    benzonitrile 200.1
    trioctyl phosphate 94.77
    1-bromopropane 454.41
    gamma-valerolactone 433.18
    n-decanol 140.85
    triethyl phosphate 160.93
    4-methyl-2-pentanol 157.66
    propionitrile 255.17
    vinylene carbonate 204.5
    1,1,2-trichlorotrifluoroethane 167.62
    DMS 203.74
    cumene 150.91
    2-octanol 140.89
    2-hexanone 267.71
    octyl acetate 201.47
    limonene 324.17
    1,2-dimethoxyethane 360.08
    ethyl orthosilicate 181.18
    tributyl phosphate 119.95
    diacetone alcohol 226.1
    N,N-dimethylaniline 213.04
    acrylonitrile 179.92
    aniline 242.74
    1,3-propanediol 98.64
    bromobenzene 388.52
    dibromomethane 457.48
    1,1,2,2-tetrachloroethane 417.61
    2-methyl-cyclohexyl acetate 298.52
    tetrabutyl urea 140.09
    diisobutyl methanol 213.36
    2-phenylethanol 263.88
    styrene 214.73
    dioctyl adipate 184.16
    dimethyl sulfate 104.03
    ethyl butyrate 390.59
    methyl lactate 74.23
    butyl lactate 130.14
    diethyl carbonate 226.8
    propanediol butyl ether 125.97
    triethyl orthoformate 299.02
    p-tert-butyltoluene 219.07
    methyl 4-tert-butylbenzoate 238.27
    morpholine 625.92
    tert-butylamine 246.46
    n-dodecanol 110.65
    dimethoxymethane 292.09
    ethylene carbonate 189.95
    cyrene 146.16
    2-ethoxyethyl acetate 304.3
    2-ethylhexyl acetate 474.35
    1,2,4-trichlorobenzene 287.58
    4-methylpyridine 431.81
    dibutyl ether 379.31
    2,6-dimethyl-4-heptanol 213.36
    DEF 329.71
    dimethyl isosorbide 429.36
    tetrachloroethylene 294.68
    eugenol 178.43
    triacetin 218.55
    span 80 213.96
    1,4-butanediol 33.27
    1,1-dichloroethane 402.57
    2-methyl-1-pentanol 182.03
    methyl formate 65.91
    2-methyl-1-butanol 229.86
    n-decane 90.46
    butyronitrile 319.84
    3,7-dimethyl-1-octanol 219.35
    1-chlorooctane 210.42
    1-chlorotetradecane 95.45
    n-nonane 94.87
    undecane 64.81
    tert-butylcyclohexane 139.96
    cyclooctane 160.8
    cyclopentanol 199.78
    tetrahydropyran 834.9
    tert-amyl methyl ether 401.44
    2,5,8-trioxanonane 371.36
    1-hexene 441.8
    2-isopropoxyethanol 141.05
    2,2,2-trifluoroethanol 34.43
    methyl butyrate 247.19

    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