3-Methylcyclohexene

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  • Identifiers

    CAS number
    591-48-0

    Molecular formula
    C7H12

    SMILES
    CC1CCCC=C1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Citrus 70.62%
    Lemon 37.53%
    Gassy 36.95%
    Dry 29.45%
    Woody 27.15%
    Musk 23.13%
    Spicy 23.03%
    Fresh 21.94%
    Terpenic 21.9%
    Herbal 21.0%

     

    Flavor
    Wood 24.86%
    Spice 23.08%
    Ammoniacal 21.12%
    Shrimp 20.52%
    Woody 20.3%
    Terpentine 20.06%
    Alkaline 19.33%
    Beet 18.64%
    Citric 18.62%
    Soil 18.56%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    9.39 (weak base)

    Molecular weight
    96.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    96°C

    Flash point

    • -0.84 ˚C est.

  • Synonyms

    • 3-METHYL-1-CYCLOHEXENE
    • 3-Methylcyclohexene
    • 591-48-0
    • Cyclohexene, 3-methyl-
    • 3-Methylcyclohex-1-ene
    • (+/-)-3-Methylcyclohexene
    • 7X3KTM424G
    • 3-methylcyclohexene-1
    • EINECS 209-717-5
    • MFCD00001571
    • NSC 72091
    • NSC-72091
    • UNII-7X3KTM424G
    • 1-METHYLCYCLOHEX-2-ENE
    • DTXSID70862258
    • 3-METHYLCYCLOHEXENE, (+/-)-
    • 3-methyl cyclohexene
    • NSC72091
    • 3-methyl-cyclohexene
    • DTXCID40811051
    • SY053359
    • M1034
    • NS00043103
    • D91429
    • 209-717-5

  • Applications

    3-Methylcyclohexene (CAS 591-48-0) is mainly used as a synthetic intermediate and building block in organic chemistry and as a basis for cyclohexene-derived derivatives. In practice, it serves as a precursor for fragrance and fragrance-related intermediates in perfumery; can be transformed into derivatives for cosmetic and personal care formulations; can be functionalized or hydrogenated to enable polymerization or used as a reactive olefin in coatings and inks formulations; and is a feedstock for broader industrial manufacturing, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1376.93
    methanol 762.09
    isopropanol 901.38
    water 0.1
    ethyl acetate 2481.52
    n-propanol 1196.9
    acetone 1087.88
    n-butanol 1521.66
    acetonitrile 874.15
    DMF 414.06
    toluene 1382.46
    isobutanol 695.64
    1,4-dioxane 2405.89
    methyl acetate 1052.64
    THF 3605.0
    2-butanone 1423.09
    n-pentanol 900.89
    sec-butanol 1023.55
    n-hexane 1336.53
    ethylene glycol 58.39
    NMP 466.91
    cyclohexane 1447.66
    DMSO 679.57
    n-butyl acetate 4909.29
    n-octanol 501.61
    chloroform 3188.82
    n-propyl acetate 1074.06
    acetic acid 400.07
    dichloromethane 2761.2
    cyclohexanone 1449.66
    propylene glycol 127.54
    isopropyl acetate 1429.44
    DMAc 387.47
    2-ethoxyethanol 663.63
    isopentanol 1124.05
    n-heptane 1847.36
    ethyl formate 621.8
    1,2-dichloroethane 1744.19
    n-hexanol 2571.64
    2-methoxyethanol 955.49
    isobutyl acetate 634.22
    tetrachloromethane 776.09
    n-pentyl acetate 1017.6
    transcutol 3131.94
    n-heptanol 599.85
    ethylbenzene 427.22
    MIBK 923.44
    2-propoxyethanol 2078.68
    tert-butanol 1023.85
    MTBE 1921.93
    2-butoxyethanol 665.53
    propionic acid 482.07
    o-xylene 480.8
    formic acid 64.15
    diethyl ether 4544.99
    m-xylene 676.86
    p-xylene 392.94
    chlorobenzene 956.57
    dimethyl carbonate 165.26
    n-octane 358.42
    formamide 97.94
    cyclopentanone 1297.87
    2-pentanone 1720.56
    anisole 624.9
    cyclopentyl methyl ether 2107.07
    gamma-butyrolactone 984.12
    1-methoxy-2-propanol 845.84
    pyridine 1703.46
    3-pentanone 1191.14
    furfural 698.47
    n-dodecane 157.03
    diethylene glycol 556.58
    diisopropyl ether 1175.83
    tert-amyl alcohol 899.94
    acetylacetone 1015.09
    n-hexadecane 174.89
    acetophenone 354.04
    methyl propionate 954.82
    isopentyl acetate 2615.18
    trichloroethylene 1990.53
    n-nonanol 479.55
    cyclohexanol 1041.12
    benzyl alcohol 332.4
    2-ethylhexanol 1829.81
    isooctanol 439.22
    dipropyl ether 4212.4
    1,2-dichlorobenzene 594.58
    ethyl lactate 189.98
    propylene carbonate 632.7
    n-methylformamide 272.8
    2-pentanol 1184.08
    n-pentane 1318.86
    1-propoxy-2-propanol 2072.22
    1-methoxy-2-propyl acetate 1762.47
    2-(2-methoxypropoxy) propanol 506.15
    mesitylene 393.53
    ε-caprolactone 1306.03
    p-cymene 513.85
    epichlorohydrin 1620.68
    1,1,1-trichloroethane 1730.45
    2-aminoethanol 202.59
    morpholine-4-carbaldehyde 708.05
    sulfolane 671.43
    2,2,4-trimethylpentane 272.59
    2-methyltetrahydrofuran 3210.41
    n-hexyl acetate 1045.76
    isooctane 306.9
    2-(2-butoxyethoxy)ethanol 894.91
    sec-butyl acetate 756.0
    tert-butyl acetate 1191.86
    decalin 311.01
    glycerin 130.52
    diglyme 1431.87
    acrylic acid 243.33
    isopropyl myristate 434.44
    n-butyric acid 1293.59
    acetyl acetate 856.98
    di(2-ethylhexyl) phthalate 215.95
    ethyl propionate 872.03
    nitromethane 543.69
    1,2-diethoxyethane 3804.96
    benzonitrile 635.15
    trioctyl phosphate 191.35
    1-bromopropane 3023.65
    gamma-valerolactone 1156.49
    n-decanol 383.92
    triethyl phosphate 378.93
    4-methyl-2-pentanol 570.68
    propionitrile 1099.23
    vinylene carbonate 465.44
    1,1,2-trichlorotrifluoroethane 546.35
    DMS 397.02
    cumene 228.91
    2-octanol 376.47
    2-hexanone 1177.84
    octyl acetate 529.52
    limonene 1038.16
    1,2-dimethoxyethane 1488.11
    ethyl orthosilicate 473.68
    tributyl phosphate 289.79
    diacetone alcohol 670.31
    N,N-dimethylaniline 280.91
    acrylonitrile 698.02
    aniline 806.93
    1,3-propanediol 437.18
    bromobenzene 1210.09
    dibromomethane 2584.29
    1,1,2,2-tetrachloroethane 1563.27
    2-methyl-cyclohexyl acetate 806.89
    tetrabutyl urea 314.34
    diisobutyl methanol 769.9
    2-phenylethanol 809.51
    styrene 570.14
    dioctyl adipate 393.07
    dimethyl sulfate 141.59
    ethyl butyrate 2266.22
    methyl lactate 186.68
    butyl lactate 372.17
    diethyl carbonate 886.49
    propanediol butyl ether 352.92
    triethyl orthoformate 1197.93
    p-tert-butyltoluene 477.8
    methyl 4-tert-butylbenzoate 282.3
    morpholine 2506.05
    tert-butylamine 1018.13
    n-dodecanol 320.63
    dimethoxymethane 902.45
    ethylene carbonate 513.95
    cyrene 208.46
    2-ethoxyethyl acetate 1068.41
    2-ethylhexyl acetate 2265.96
    1,2,4-trichlorobenzene 624.91
    4-methylpyridine 1474.53
    dibutyl ether 2025.9
    2,6-dimethyl-4-heptanol 769.9
    DEF 1183.94
    dimethyl isosorbide 785.51
    tetrachloroethylene 1073.22
    eugenol 254.51
    triacetin 463.64
    span 80 511.26
    1,4-butanediol 122.37
    1,1-dichloroethane 2023.01
    2-methyl-1-pentanol 774.38
    methyl formate 168.71
    2-methyl-1-butanol 1002.92
    n-decane 297.53
    butyronitrile 1753.93
    3,7-dimethyl-1-octanol 672.91
    1-chlorooctane 645.09
    1-chlorotetradecane 247.32
    n-nonane 351.07
    undecane 203.96
    tert-butylcyclohexane 287.56
    cyclooctane 593.87
    cyclopentanol 761.18
    tetrahydropyran 4039.03
    tert-amyl methyl ether 1304.01
    2,5,8-trioxanonane 860.29
    1-hexene 2413.64
    2-isopropoxyethanol 538.76
    2,2,2-trifluoroethanol 74.01
    methyl butyrate 945.75

    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