Cyclohexene, trimethyl-

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  • Identifiers

    CAS number
    503-46-8

    Molecular formula
    C9H16

    SMILES
    CC1=CCCC(C1)(C)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Woody 77.42%
    Sweet 59.22%
    Green 48.7%
    Spicy 47.69%
    Dry 43.31%
    Citrus 41.68%
    Camphoreous 38.99%
    Earthy 38.43%
    Tobacco 36.96%
    Amber 36.17%

     

    Flavor
    Woody 49.76%
    Camphor 34.47%
    Sweet 33.96%
    Earthy 33.82%
    Dry 31.72%
    Wood 26.85%
    Pine 26.43%
    Spicy 26.1%
    Herbal 24.26%
    Old paper 22.22%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    10.66 (weak base)

    Molecular weight
    124.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    138°C

    Flash point

    • 27.27 ˚C est.

  • Synonyms

    • 1,5,5-Trimethylcyclohexene
    • Trimethylcyclohexene
    • 503-46-8
    • Cyclohexene, trimethyl-
    • Cyclohexene, 1,5,5-trimethyl-
    • EINECS 207-969-0
    • DTXSID40867679
    • EINECS 271-464-1
    • 5-Trimethylcyclohexen
    • 2,4,4-trimethylcyclohexene
    • DTXCID20815850
    • NS00043095
    • 207-969-0

  • Applications

    Cyclohexene, trimethyl- (CAS 503-46-8) is commonly used as a chemical intermediate in the synthesis of aroma chemicals and specialty materials, and acts as an odorant in fragrance formulations; typical applications include: serving as a fragrance ingredient in perfumery and personal care products, contributing scent to household cleaning formulations, acting as an intermediate for fragrance and specialty chemical synthesis in the industrial sector, and serving as a building block for polymer and plastics-related chemistries.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 597.63
    methanol 447.67
    isopropanol 480.48
    water 0.4
    ethyl acetate 797.11
    n-propanol 567.92
    acetone 521.02
    n-butanol 760.08
    acetonitrile 384.13
    DMF 317.26
    toluene 615.83
    isobutanol 444.14
    1,4-dioxane 1114.16
    methyl acetate 572.0
    THF 1690.72
    2-butanone 664.57
    n-pentanol 460.1
    sec-butanol 580.64
    n-hexane 870.75
    ethylene glycol 54.23
    NMP 461.4
    cyclohexane 870.4
    DMSO 237.51
    n-butyl acetate 1427.11
    n-octanol 628.05
    chloroform 980.76
    n-propyl acetate 429.59
    acetic acid 277.41
    dichloromethane 697.43
    cyclohexanone 885.49
    propylene glycol 115.75
    isopropyl acetate 596.29
    DMAc 376.71
    2-ethoxyethanol 331.85
    isopentanol 694.22
    n-heptane 1268.49
    ethyl formate 274.32
    1,2-dichloroethane 490.73
    n-hexanol 1724.02
    2-methoxyethanol 527.59
    isobutyl acetate 360.42
    tetrachloromethane 304.73
    n-pentyl acetate 506.81
    transcutol 1490.82
    n-heptanol 609.58
    ethylbenzene 286.25
    MIBK 513.7
    2-propoxyethanol 1152.43
    tert-butanol 687.61
    MTBE 1176.93
    2-butoxyethanol 558.04
    propionic acid 283.49
    o-xylene 381.17
    formic acid 63.95
    diethyl ether 1409.76
    m-xylene 467.04
    p-xylene 317.4
    chlorobenzene 425.48
    dimethyl carbonate 149.38
    n-octane 325.56
    formamide 65.22
    cyclopentanone 733.29
    2-pentanone 715.94
    anisole 375.4
    cyclopentyl methyl ether 1192.1
    gamma-butyrolactone 576.75
    1-methoxy-2-propanol 515.91
    pyridine 550.12
    3-pentanone 592.99
    furfural 402.29
    n-dodecane 189.02
    diethylene glycol 382.49
    diisopropyl ether 736.12
    tert-amyl alcohol 737.51
    acetylacetone 475.31
    n-hexadecane 206.91
    acetophenone 253.68
    methyl propionate 488.02
    isopentyl acetate 1114.75
    trichloroethylene 657.59
    n-nonanol 566.49
    cyclohexanol 728.8
    benzyl alcohol 211.97
    2-ethylhexanol 1319.32
    isooctanol 468.28
    dipropyl ether 1661.61
    1,2-dichlorobenzene 336.08
    ethyl lactate 153.13
    propylene carbonate 411.97
    n-methylformamide 162.49
    2-pentanol 655.66
    n-pentane 737.21
    1-propoxy-2-propanol 1173.62
    1-methoxy-2-propyl acetate 838.83
    2-(2-methoxypropoxy) propanol 506.77
    mesitylene 348.97
    ε-caprolactone 753.8
    p-cymene 399.05
    epichlorohydrin 657.52
    1,1,1-trichloroethane 668.5
    2-aminoethanol 162.8
    morpholine-4-carbaldehyde 550.12
    sulfolane 470.33
    2,2,4-trimethylpentane 302.1
    2-methyltetrahydrofuran 1500.0
    n-hexyl acetate 851.35
    isooctane 291.86
    2-(2-butoxyethoxy)ethanol 703.67
    sec-butyl acetate 377.0
    tert-butyl acetate 701.96
    decalin 338.61
    glycerin 134.43
    diglyme 920.47
    acrylic acid 161.62
    isopropyl myristate 394.78
    n-butyric acid 542.52
    acetyl acetate 404.19
    di(2-ethylhexyl) phthalate 246.88
    ethyl propionate 394.5
    nitromethane 279.99
    1,2-diethoxyethane 1040.67
    benzonitrile 298.4
    trioctyl phosphate 224.32
    1-bromopropane 823.6
    gamma-valerolactone 736.45
    n-decanol 441.98
    triethyl phosphate 255.24
    4-methyl-2-pentanol 466.45
    propionitrile 460.67
    vinylene carbonate 299.75
    1,1,2-trichlorotrifluoroethane 327.92
    DMS 336.86
    cumene 226.08
    2-octanol 411.26
    2-hexanone 533.13
    octyl acetate 491.57
    limonene 789.24
    1,2-dimethoxyethane 646.84
    ethyl orthosilicate 309.59
    tributyl phosphate 274.43
    diacetone alcohol 506.13
    N,N-dimethylaniline 266.22
    acrylonitrile 301.05
    aniline 423.85
    1,3-propanediol 265.74
    bromobenzene 492.12
    dibromomethane 702.2
    1,1,2,2-tetrachloroethane 575.86
    2-methyl-cyclohexyl acetate 550.57
    tetrabutyl urea 304.9
    diisobutyl methanol 581.55
    2-phenylethanol 499.44
    styrene 302.38
    dioctyl adipate 358.06
    dimethyl sulfate 138.99
    ethyl butyrate 741.89
    methyl lactate 157.6
    butyl lactate 317.37
    diethyl carbonate 387.83
    propanediol butyl ether 390.0
    triethyl orthoformate 572.66
    p-tert-butyltoluene 410.02
    methyl 4-tert-butylbenzoate 386.66
    morpholine 1090.85
    tert-butylamine 720.12
    n-dodecanol 359.31
    dimethoxymethane 492.64
    ethylene carbonate 318.74
    cyrene 254.19
    2-ethoxyethyl acetate 522.95
    2-ethylhexyl acetate 1051.14
    1,2,4-trichlorobenzene 351.23
    4-methylpyridine 632.19
    dibutyl ether 1089.56
    2,6-dimethyl-4-heptanol 581.55
    DEF 606.53
    dimethyl isosorbide 679.4
    tetrachloroethylene 400.11
    eugenol 291.74
    triacetin 420.83
    span 80 532.91
    1,4-butanediol 94.15
    1,1-dichloroethane 605.94
    2-methyl-1-pentanol 465.53
    methyl formate 124.61
    2-methyl-1-butanol 641.17
    n-decane 344.46
    butyronitrile 645.85
    3,7-dimethyl-1-octanol 693.02
    1-chlorooctane 601.81
    1-chlorotetradecane 260.63
    n-nonane 385.4
    undecane 239.02
    tert-butylcyclohexane 349.5
    cyclooctane 492.99
    cyclopentanol 507.77
    tetrahydropyran 1619.16
    tert-amyl methyl ether 1030.94
    2,5,8-trioxanonane 651.02
    1-hexene 962.83
    2-isopropoxyethanol 332.58
    2,2,2-trifluoroethanol 71.16
    methyl butyrate 435.57

    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