3,5,5-Trimethylcyclohexene

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  • Identifiers

    CAS number
    503-44-6

    Molecular formula
    C9H16

    SMILES
    CC1CC(CC=C1)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 68.76%
    Spicy 58.55%
    Herbal 55.05%
    Citrus 54.0%
    Green 47.7%
    Terpenic 42.68%
    Sweet 41.74%
    Fresh 41.5%
    Dry 38.04%
    Pine 36.97%

     

    Flavor
    Woody 55.21%
    Sweet 34.14%
    Wood 32.67%
    Dry 31.56%
    Camphor 31.48%
    Spice 29.33%
    Pine 28.1%
    Herbal 26.2%
    Spicy 24.94%
    Earthy 24.3%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    9.56 (weak base)

    Molecular weight
    124.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    129°C

    Flash point

    • 26.77 ˚C est.

  • Synonyms

    • 3,5,5-Trimethylcyclohexene
    • Cyclohexene, 3,5,5-trimethyl-
    • delta-Cyclogeraniolene
    • .delta.-Cyclogeraniolene
    • EINECS 213-265-4
    • NSC 73960
    • DTXSID00883618
    • RefChem:91308
    • DTXCID901023129
    • 503-44-6
    • Cyclohexene, 3,5,5-trimethyl-(VAN) (8CI)
    • Cyclohexene, 3,5,5-trimethyl-(VAN) (8CI)(9CI)
    • 213-265-4
    • CBERVMGFVLWZSU-UHFFFAOYSA-N
    • 933-12-0
    • 3,5,5-trimethylcyclohex-1-ene
    • I -cyclogeraniolene
    • NSC73960
    • NCIOpen2_000504
    • 3,5,5-trimethyl-cyclohexene
    • SCHEMBL1178146
    • SCHEMBL4431564
    • SCHEMBL8107998
    • SCHEMBL11876676
    • 3,5,5-Trimethyl-1-cyclohexene #
    • Cyclohexene,5,5-trimethyl- (VAN8C
    • NSC-73960
    • Cyclohexene, 3,5,5-trimethyl- (VAN)
    • DB-057395
    • NS00042285
    • 933-12-0

  • Applications

    3,5,5-Trimethylcyclohexene (CAS 503-44-6) is commonly evaluated as a fragrance intermediate and odorant precursor, and serves as a chemical building block in organic synthesis; in cosmetics/personal care and household products it may be used as a fragrance component; in industrial manufacturing it can function as a specialty intermediate or co-monomer for polymeric and coating systems; in polymers/plastics and coatings/inks it may be explored as a monomer or additive for scent delivery or formulation tuning; overall use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 604.36
    methanol 409.02
    isopropanol 479.42
    water 0.2
    ethyl acetate 830.77
    n-propanol 572.58
    acetone 564.84
    n-butanol 773.23
    acetonitrile 356.67
    DMF 297.9
    toluene 608.62
    isobutanol 473.81
    1,4-dioxane 1096.91
    methyl acetate 557.96
    THF 2000.4
    2-butanone 680.02
    n-pentanol 453.23
    sec-butanol 571.77
    n-hexane 936.58
    ethylene glycol 42.15
    NMP 425.1
    cyclohexane 955.68
    DMSO 262.79
    n-butyl acetate 1623.45
    n-octanol 591.76
    chloroform 879.93
    n-propyl acetate 468.01
    acetic acid 221.68
    dichloromethane 679.99
    cyclohexanone 913.61
    propylene glycol 99.07
    isopropyl acetate 637.01
    DMAc 341.72
    2-ethoxyethanol 303.57
    isopentanol 716.18
    n-heptane 1370.85
    ethyl formate 287.47
    1,2-dichloroethane 510.08
    n-hexanol 1798.33
    2-methoxyethanol 477.4
    isobutyl acetate 390.75
    tetrachloromethane 280.13
    n-pentyl acetate 504.37
    transcutol 1362.28
    n-heptanol 613.25
    ethylbenzene 282.36
    MIBK 573.66
    2-propoxyethanol 1151.52
    tert-butanol 690.37
    MTBE 1277.12
    2-butoxyethanol 536.45
    propionic acid 258.7
    o-xylene 347.36
    formic acid 46.91
    diethyl ether 1519.45
    m-xylene 464.28
    p-xylene 306.23
    chlorobenzene 437.96
    dimethyl carbonate 137.29
    n-octane 346.27
    formamide 51.37
    cyclopentanone 808.35
    2-pentanone 768.65
    anisole 360.79
    cyclopentyl methyl ether 1284.73
    gamma-butyrolactone 618.14
    1-methoxy-2-propanol 493.53
    pyridine 555.38
    3-pentanone 598.99
    furfural 375.34
    n-dodecane 195.56
    diethylene glycol 345.41
    diisopropyl ether 774.35
    tert-amyl alcohol 721.97
    acetylacetone 477.29
    n-hexadecane 215.93
    acetophenone 232.7
    methyl propionate 486.86
    isopentyl acetate 1289.78
    trichloroethylene 630.97
    n-nonanol 533.77
    cyclohexanol 716.97
    benzyl alcohol 196.17
    2-ethylhexanol 1402.03
    isooctanol 461.35
    dipropyl ether 1828.7
    1,2-dichlorobenzene 320.76
    ethyl lactate 147.66
    propylene carbonate 434.61
    n-methylformamide 151.28
    2-pentanol 671.48
    n-pentane 814.39
    1-propoxy-2-propanol 1185.91
    1-methoxy-2-propyl acetate 877.74
    2-(2-methoxypropoxy) propanol 454.0
    mesitylene 359.47
    ε-caprolactone 768.65
    p-cymene 400.67
    epichlorohydrin 722.35
    1,1,1-trichloroethane 662.24
    2-aminoethanol 137.73
    morpholine-4-carbaldehyde 484.79
    sulfolane 494.32
    2,2,4-trimethylpentane 337.97
    2-methyltetrahydrofuran 1672.44
    n-hexyl acetate 825.71
    isooctane 349.3
    2-(2-butoxyethoxy)ethanol 658.02
    sec-butyl acetate 392.99
    tert-butyl acetate 756.94
    decalin 357.08
    glycerin 108.79
    diglyme 854.5
    acrylic acid 134.61
    isopropyl myristate 395.45
    n-butyric acid 525.24
    acetyl acetate 369.81
    di(2-ethylhexyl) phthalate 228.76
    ethyl propionate 413.07
    nitromethane 245.15
    1,2-diethoxyethane 1114.9
    benzonitrile 294.96
    trioctyl phosphate 225.15
    1-bromopropane 911.59
    gamma-valerolactone 739.82
    n-decanol 425.37
    triethyl phosphate 249.51
    4-methyl-2-pentanol 496.78
    propionitrile 445.05
    vinylene carbonate 295.07
    1,1,2-trichlorotrifluoroethane 288.32
    DMS 312.28
    cumene 221.48
    2-octanol 402.35
    2-hexanone 570.17
    octyl acetate 462.84
    limonene 831.3
    1,2-dimethoxyethane 656.56
    ethyl orthosilicate 310.68
    tributyl phosphate 275.42
    diacetone alcohol 521.63
    N,N-dimethylaniline 249.65
    acrylonitrile 285.56
    aniline 394.78
    1,3-propanediol 236.43
    bromobenzene 500.37
    dibromomethane 705.79
    1,1,2,2-tetrachloroethane 554.17
    2-methyl-cyclohexyl acetate 570.27
    tetrabutyl urea 291.88
    diisobutyl methanol 640.13
    2-phenylethanol 477.85
    styrene 298.42
    dioctyl adipate 338.61
    dimethyl sulfate 127.29
    ethyl butyrate 833.56
    methyl lactate 143.86
    butyl lactate 308.56
    diethyl carbonate 405.34
    propanediol butyl ether 367.79
    triethyl orthoformate 606.43
    p-tert-butyltoluene 425.26
    methyl 4-tert-butylbenzoate 336.06
    morpholine 1117.66
    tert-butylamine 731.29
    n-dodecanol 348.09
    dimethoxymethane 518.6
    ethylene carbonate 320.31
    cyrene 229.37
    2-ethoxyethyl acetate 519.81
    2-ethylhexyl acetate 1179.11
    1,2,4-trichlorobenzene 329.37
    4-methylpyridine 622.98
    dibutyl ether 1148.58
    2,6-dimethyl-4-heptanol 640.13
    DEF 590.85
    dimethyl isosorbide 653.77
    tetrachloroethylene 375.24
    eugenol 256.53
    triacetin 379.08
    span 80 476.42
    1,4-butanediol 82.83
    1,1-dichloroethane 619.77
    2-methyl-1-pentanol 474.45
    methyl formate 127.04
    2-methyl-1-butanol 657.73
    n-decane 345.57
    butyronitrile 688.73
    3,7-dimethyl-1-octanol 683.88
    1-chlorooctane 625.04
    1-chlorotetradecane 263.54
    n-nonane 397.5
    undecane 250.16
    tert-butylcyclohexane 370.83
    cyclooctane 520.46
    cyclopentanol 524.8
    tetrahydropyran 1722.08
    tert-amyl methyl ether 1058.77
    2,5,8-trioxanonane 581.02
    1-hexene 1038.32
    2-isopropoxyethanol 306.39
    2,2,2-trifluoroethanol 56.26
    methyl butyrate 471.19

    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