1-Methylcyclohexene

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  • Identifiers

    CAS number
    591-49-1

    Molecular formula
    C7H12

    SMILES
    CC1=CCCCC1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Citrus 61.85%
    Woody 48.07%
    Lemon 43.21%
    Dry 37.18%
    Musk 33.72%
    Amber 29.17%
    Sweet 29.11%
    Gassy 28.52%
    Spicy 26.99%
    Earthy 26.54%

     

    Flavor
    Wood 29.9%
    Woody 23.84%
    Spice 20.62%
    Shrimp 20.0%
    Beet 19.43%
    Soil 19.36%
    Camphor 18.91%
    Citric 18.88%
    Terpentine 18.87%
    Old paper 18.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    10.52 (weak base)

    Molecular weight
    96.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    109°C

    Flash point

    • 0.87 ˚C est.

  • Synonyms

    • 1-Methyl-1-cyclohexene
    • 591-49-1
    • 1-METHYLCYCLOHEXENE
    • 1-Methylcyclohex-1-ene
    • Cyclohexene, 1-methyl-
    • 1-methyl-cyclohexene
    • Cyclohexene, methyl-
    • .alpha.-Methylcyclohexene
    • methyl-1-cyclohexene
    • 1335-86-0
    • alpha-Methylcyclohexene
    • 2-methylcyclohexene
    • 2,3,4,5-Tetrahydrotoluene
    • TE4P8Q2044
    • EINECS 209-718-0
    • MFCD00001548
    • NSC 66539
    • NSC-66539
    • AI3-52478
    • DTXSID3060451
    • METHYLCYCLOHEXENE
    • C7H12
    • EINECS 215-640-8
    • 1Methyl1cyclohexene
    • NSC66539
    • alphaMethylcyclohexene
    • Cyclohexene, 1methyl
    • 1-methylcyclohexene-1
    • ghl.PD_Mitscher_leg0.949
    • UNII-TE4P8Q2044
    • 1-Methyl-1-cyclohexene, 97%
    • DTXCID4042543
    • CHEBI:229299
    • AKOS015912507
    • CS-W004338
    • HY-W004338
    • SY050145
    • M0200
    • NS00034096
    • EN300-84161
    • H10759
    • Q63392428
    • Z1250167423
    • 209-718-0

  • Applications

    1-Methylcyclohexene (CAS 591-49-1) is primarily used as a building block in organic synthesis, enabling the preparation of cyclohexen-derived compounds and other functional products. In fragrance and cosmetics, it is regarded as a fragrance intermediate or potential odorant component. In polymer and plastics chemistry, it can serve as a monomer or comonomer for specialty polymers and materials based on cyclohexene rings. In coatings and inks, it may be used as a reactive starting material or formulation component under suitable catalysts. It is also explored in research and development as a substrate for hydrofunctionalization and other transformations to access higher-value products. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 845.91
    methanol 510.98
    isopropanol 546.63
    water 0.13
    ethyl acetate 1714.68
    n-propanol 732.49
    acetone 637.68
    n-butanol 917.58
    acetonitrile 591.97
    DMF 288.5
    toluene 1007.14
    isobutanol 414.24
    1,4-dioxane 1830.52
    methyl acetate 757.61
    THF 2196.39
    2-butanone 902.72
    n-pentanol 581.48
    sec-butanol 674.96
    n-hexane 880.13
    ethylene glycol 49.77
    NMP 395.03
    cyclohexane 995.94
    DMSO 403.66
    n-butyl acetate 3029.63
    n-octanol 402.52
    chloroform 2640.35
    n-propyl acetate 718.93
    acetic acid 332.64
    dichloromethane 2034.25
    cyclohexanone 1017.69
    propylene glycol 103.23
    isopropyl acetate 977.59
    DMAc 334.46
    2-ethoxyethanol 471.34
    isopentanol 662.54
    n-heptane 1286.55
    ethyl formate 394.08
    1,2-dichloroethane 1161.85
    n-hexanol 1544.68
    2-methoxyethanol 636.72
    isobutyl acetate 426.74
    tetrachloromethane 631.18
    n-pentyl acetate 754.37
    transcutol 2518.92
    n-heptanol 439.16
    ethylbenzene 372.27
    MIBK 574.11
    2-propoxyethanol 1372.54
    tert-butanol 629.42
    MTBE 1166.97
    2-butoxyethanol 497.7
    propionic acid 367.98
    o-xylene 418.66
    formic acid 55.82
    diethyl ether 2773.82
    m-xylene 519.63
    p-xylene 337.98
    chlorobenzene 752.69
    dimethyl carbonate 138.11
    n-octane 269.23
    formamide 78.36
    cyclopentanone 877.69
    2-pentanone 1039.03
    anisole 532.12
    cyclopentyl methyl ether 1372.36
    gamma-butyrolactone 719.36
    1-methoxy-2-propanol 566.7
    pyridine 1317.09
    3-pentanone 821.48
    furfural 595.47
    n-dodecane 126.43
    diethylene glycol 404.46
    diisopropyl ether 804.94
    tert-amyl alcohol 625.83
    acetylacetone 707.04
    n-hexadecane 141.71
    acetophenone 325.95
    methyl propionate 661.11
    isopentyl acetate 1606.28
    trichloroethylene 1535.61
    n-nonanol 403.36
    cyclohexanol 681.86
    benzyl alcohol 274.72
    2-ethylhexanol 1198.7
    isooctanol 332.23
    dipropyl ether 2790.79
    1,2-dichlorobenzene 503.7
    ethyl lactate 152.44
    propylene carbonate 472.53
    n-methylformamide 185.94
    2-pentanol 725.16
    n-pentane 817.93
    1-propoxy-2-propanol 1407.42
    1-methoxy-2-propyl acetate 1178.51
    2-(2-methoxypropoxy) propanol 472.29
    mesitylene 300.1
    ε-caprolactone 978.79
    p-cymene 408.05
    epichlorohydrin 1103.89
    1,1,1-trichloroethane 1340.45
    2-aminoethanol 163.24
    morpholine-4-carbaldehyde 603.47
    sulfolane 493.3
    2,2,4-trimethylpentane 196.78
    2-methyltetrahydrofuran 2086.41
    n-hexyl acetate 792.87
    isooctane 193.42
    2-(2-butoxyethoxy)ethanol 750.24
    sec-butyl acetate 538.88
    tert-butyl acetate 811.72
    decalin 247.21
    glycerin 108.26
    diglyme 1199.78
    acrylic acid 205.09
    isopropyl myristate 358.79
    n-butyric acid 841.53
    acetyl acetate 703.35
    di(2-ethylhexyl) phthalate 201.52
    ethyl propionate 637.63
    nitromethane 409.57
    1,2-diethoxyethane 2590.28
    benzonitrile 526.39
    trioctyl phosphate 155.74
    1-bromopropane 1858.03
    gamma-valerolactone 849.62
    n-decanol 321.17
    triethyl phosphate 307.55
    4-methyl-2-pentanol 372.46
    propionitrile 755.82
    vinylene carbonate 376.57
    1,1,2-trichlorotrifluoroethane 448.15
    DMS 349.38
    cumene 203.53
    2-octanol 287.39
    2-hexanone 758.02
    octyl acetate 446.66
    limonene 793.57
    1,2-dimethoxyethane 995.84
    ethyl orthosilicate 370.34
    tributyl phosphate 232.61
    diacetone alcohol 494.66
    N,N-dimethylaniline 259.58
    acrylonitrile 511.66
    aniline 594.31
    1,3-propanediol 291.76
    bromobenzene 961.25
    dibromomethane 1832.52
    1,1,2,2-tetrachloroethane 1278.98
    2-methyl-cyclohexyl acetate 632.64
    tetrabutyl urea 265.25
    diisobutyl methanol 558.21
    2-phenylethanol 618.85
    styrene 476.28
    dioctyl adipate 351.34
    dimethyl sulfate 123.17
    ethyl butyrate 1508.0
    methyl lactate 145.87
    butyl lactate 298.32
    diethyl carbonate 653.74
    propanediol butyl ether 291.4
    triethyl orthoformate 904.34
    p-tert-butyltoluene 387.05
    methyl 4-tert-butylbenzoate 287.09
    morpholine 1852.74
    tert-butylamine 626.15
    n-dodecanol 263.94
    dimethoxymethane 555.2
    ethylene carbonate 386.17
    cyrene 193.29
    2-ethoxyethyl acetate 823.94
    2-ethylhexyl acetate 1491.8
    1,2,4-trichlorobenzene 554.98
    4-methylpyridine 1080.06
    dibutyl ether 1464.66
    2,6-dimethyl-4-heptanol 558.21
    DEF 865.1
    dimethyl isosorbide 681.94
    tetrachloroethylene 876.7
    eugenol 251.01
    triacetin 418.26
    span 80 477.21
    1,4-butanediol 90.11
    1,1-dichloroethane 1331.18
    2-methyl-1-pentanol 521.45
    methyl formate 107.79
    2-methyl-1-butanol 638.9
    n-decane 238.39
    butyronitrile 1102.48
    3,7-dimethyl-1-octanol 531.33
    1-chlorooctane 507.34
    1-chlorotetradecane 204.04
    n-nonane 271.49
    undecane 165.03
    tert-butylcyclohexane 228.88
    cyclooctane 431.38
    cyclopentanol 486.26
    tetrahydropyran 2614.02
    tert-amyl methyl ether 902.79
    2,5,8-trioxanonane 796.07
    1-hexene 1466.98
    2-isopropoxyethanol 400.42
    2,2,2-trifluoroethanol 66.25
    methyl butyrate 661.03

    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