3,3,5-Trimethylcyclohexene

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  • Identifiers

    CAS number
    503-45-7

    Molecular formula
    C9H16

    SMILES
    CC1CC=CC(C1)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 68.73%
    Spicy 59.02%
    Herbal 57.11%
    Citrus 55.02%
    Green 47.68%
    Terpenic 43.92%
    Fresh 43.0%
    Sweet 40.12%
    Dry 38.38%
    Pine 38.01%

     

    Flavor
    Woody 57.72%
    Sweet 36.88%
    Wood 34.19%
    Dry 33.54%
    Camphor 33.11%
    Pine 30.64%
    Spice 30.15%
    Herbal 27.18%
    Spicy 25.7%
    Earthy 24.98%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    9.59 (weak base)

    Molecular weight
    124.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    127°C

    Flash point

    • 27.17 ˚C est.

  • Synonyms

    • 3,3,5-Trimethylcyclohexene
    • Cyclohexene, 3,3,5-trimethyl-
    • 503-45-7
    • 3,5,5-Trimethyl-1-cyclohexene
    • 9QC8S8X5F0
    • NSC 73959
    • NSC-73959
    • UNII-9QC8S8X5F0
    • DTXSID70883408
    • RefChem:90756
    • DTXCID401022940
    • GQVLBFQEABXQDC-UHFFFAOYSA-N
    • 3,3,5-TRIMETHYL CYCLOHEXENE
    • 3,3,5-trimethylcyclohex-1-ene
    • .epsilon.-Cyclogeraniolene
    • NSC73959
    • Imicro-cyclogeraniolene
    • Cyclohexene,3,5-trimethyl-
    • 3,5-Trimethyl-1-cyclohexene
    • SCHEMBL167344
    • SCHEMBL1190549
    • SCHEMBL3156219
    • SCHEMBL8696118
    • SCHEMBL10580727
    • 3,3,5-Trimethyl-1-cyclohexene #
    • AKOS006274562
    • DB-240726
    • 503-45-7

  • Applications

    3,3,5-Trimethylcyclohexene is used primarily as an intermediate in fragrance chemistry and may function as an odorant or fragrance precursor; it is used as a feedstock for the synthesis of more complex aroma compounds for cosmetics and personal care; it can contribute to fragrance profiles or as a scent component in household products such as cleaners and detergents; as a hydrocarbon building block, it supports industrial manufacturing and polymer chemistry by enabling the synthesis of specialty chemicals and functionalized derivatives; in coatings and inks, it can serve as a fragrance-related additive or a precursor for fragrance-release or scent-modifying systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 649.35
    methanol 453.12
    isopropanol 503.24
    water 0.19
    ethyl acetate 874.94
    n-propanol 609.99
    acetone 595.37
    n-butanol 814.81
    acetonitrile 377.04
    DMF 313.05
    toluene 655.82
    isobutanol 500.92
    1,4-dioxane 1165.06
    methyl acetate 583.07
    THF 2150.33
    2-butanone 711.92
    n-pentanol 479.35
    sec-butanol 597.98
    n-hexane 1025.05
    ethylene glycol 42.46
    NMP 447.01
    cyclohexane 1025.35
    DMSO 281.6
    n-butyl acetate 1756.64
    n-octanol 615.16
    chloroform 928.53
    n-propyl acetate 493.54
    acetic acid 227.04
    dichloromethane 734.05
    cyclohexanone 977.5
    propylene glycol 97.66
    isopropyl acetate 662.18
    DMAc 353.37
    2-ethoxyethanol 310.22
    isopentanol 758.94
    n-heptane 1467.65
    ethyl formate 302.49
    1,2-dichloroethane 555.14
    n-hexanol 1908.49
    2-methoxyethanol 498.11
    isobutyl acetate 408.77
    tetrachloromethane 296.25
    n-pentyl acetate 536.19
    transcutol 1374.14
    n-heptanol 642.15
    ethylbenzene 301.53
    MIBK 604.93
    2-propoxyethanol 1203.98
    tert-butanol 721.54
    MTBE 1360.5
    2-butoxyethanol 549.2
    propionic acid 263.87
    o-xylene 366.78
    formic acid 48.37
    diethyl ether 1653.98
    m-xylene 491.09
    p-xylene 323.69
    chlorobenzene 468.33
    dimethyl carbonate 141.11
    n-octane 370.12
    formamide 53.14
    cyclopentanone 861.7
    2-pentanone 810.3
    anisole 377.91
    cyclopentyl methyl ether 1378.67
    gamma-butyrolactone 652.95
    1-methoxy-2-propanol 503.11
    pyridine 591.33
    3-pentanone 632.05
    furfural 392.41
    n-dodecane 206.99
    diethylene glycol 351.12
    diisopropyl ether 821.71
    tert-amyl alcohol 752.64
    acetylacetone 496.63
    n-hexadecane 228.27
    acetophenone 241.64
    methyl propionate 510.56
    isopentyl acetate 1376.85
    trichloroethylene 672.95
    n-nonanol 554.69
    cyclohexanol 755.2
    benzyl alcohol 203.57
    2-ethylhexanol 1484.89
    isooctanol 481.78
    dipropyl ether 1936.66
    1,2-dichlorobenzene 339.11
    ethyl lactate 148.53
    propylene carbonate 458.06
    n-methylformamide 158.65
    2-pentanol 695.48
    n-pentane 871.13
    1-propoxy-2-propanol 1220.32
    1-methoxy-2-propyl acetate 903.05
    2-(2-methoxypropoxy) propanol 454.15
    mesitylene 376.17
    ε-caprolactone 821.13
    p-cymene 420.73
    epichlorohydrin 770.6
    1,1,1-trichloroethane 694.62
    2-aminoethanol 140.47
    morpholine-4-carbaldehyde 507.52
    sulfolane 526.83
    2,2,4-trimethylpentane 355.21
    2-methyltetrahydrofuran 1810.35
    n-hexyl acetate 863.07
    isooctane 362.09
    2-(2-butoxyethoxy)ethanol 658.74
    sec-butyl acetate 409.57
    tert-butyl acetate 792.38
    decalin 379.95
    glycerin 106.59
    diglyme 869.38
    acrylic acid 136.47
    isopropyl myristate 410.91
    n-butyric acid 548.24
    acetyl acetate 381.97
    di(2-ethylhexyl) phthalate 236.79
    ethyl propionate 435.42
    nitromethane 254.67
    1,2-diethoxyethane 1170.13
    benzonitrile 309.77
    trioctyl phosphate 234.1
    1-bromopropane 989.37
    gamma-valerolactone 774.72
    n-decanol 440.43
    triethyl phosphate 254.9
    4-methyl-2-pentanol 513.03
    propionitrile 475.93
    vinylene carbonate 304.54
    1,1,2-trichlorotrifluoroethane 297.05
    DMS 322.65
    cumene 234.35
    2-octanol 426.5
    2-hexanone 602.16
    octyl acetate 479.87
    limonene 880.25
    1,2-dimethoxyethane 700.19
    ethyl orthosilicate 318.88
    tributyl phosphate 285.28
    diacetone alcohol 537.48
    N,N-dimethylaniline 260.96
    acrylonitrile 303.09
    aniline 415.2
    1,3-propanediol 244.38
    bromobenzene 539.26
    dibromomethane 760.44
    1,1,2,2-tetrachloroethane 580.2
    2-methyl-cyclohexyl acetate 597.53
    tetrabutyl urea 302.26
    diisobutyl methanol 669.29
    2-phenylethanol 502.77
    styrene 320.07
    dioctyl adipate 346.93
    dimethyl sulfate 130.4
    ethyl butyrate 873.25
    methyl lactate 144.26
    butyl lactate 313.57
    diethyl carbonate 418.02
    propanediol butyl ether 368.04
    triethyl orthoformate 625.27
    p-tert-butyltoluene 446.67
    methyl 4-tert-butylbenzoate 343.86
    morpholine 1185.72
    tert-butylamine 768.56
    n-dodecanol 359.4
    dimethoxymethane 553.64
    ethylene carbonate 334.22
    cyrene 233.43
    2-ethoxyethyl acetate 549.37
    2-ethylhexyl acetate 1267.23
    1,2,4-trichlorobenzene 345.3
    4-methylpyridine 670.25
    dibutyl ether 1213.55
    2,6-dimethyl-4-heptanol 669.29
    DEF 629.28
    dimethyl isosorbide 668.05
    tetrachloroethylene 395.19
    eugenol 261.49
    triacetin 385.36
    span 80 482.39
    1,4-butanediol 84.28
    1,1-dichloroethane 658.83
    2-methyl-1-pentanol 502.06
    methyl formate 133.48
    2-methyl-1-butanol 692.82
    n-decane 365.54
    butyronitrile 738.24
    3,7-dimethyl-1-octanol 714.55
    1-chlorooctane 660.36
    1-chlorotetradecane 276.87
    n-nonane 424.12
    undecane 263.56
    tert-butylcyclohexane 393.48
    cyclooctane 560.05
    cyclopentanol 552.52
    tetrahydropyran 1853.85
    tert-amyl methyl ether 1114.24
    2,5,8-trioxanonane 588.21
    1-hexene 1128.76
    2-isopropoxyethanol 312.38
    2,2,2-trifluoroethanol 56.47
    methyl butyrate 496.68

    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