1-Methyl-1,4-cyclohexadiene

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  • Identifiers

    CAS number
    4313-57-9

    Molecular formula
    C7H10

    SMILES
    CC1=CCC=CC1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Citrus 61.27%
    Lemon 44.35%
    Woody 38.7%
    Spicy 37.15%
    Terpenic 30.36%
    Gassy 30.35%
    Herbal 29.38%
    Dry 27.1%
    Earthy 24.19%
    Sweet 23.43%

     

    Flavor
    Spice 32.9%
    Woody 29.07%
    Wood 26.29%
    Mint 26.19%
    Herbal 21.63%
    Shrimp 21.54%
    Camphor 20.94%
    Terpentine 20.53%
    Citric 19.81%
    Alkaline 19.09%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    10.12 (weak base)

    Molecular weight
    94.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    116°C

    Flash point

    • 4.49 ˚C est.

  • Synonyms

    • 1-Methyl-1,4-cyclohexadiene
    • 4313-57-9
    • 1-Methylcyclohexa-1,4-diene
    • 2,5-Dihydrotoluene
    • 1,4-Cyclohexadiene, 1-methyl-
    • C2C4JK5I2M
    • EINECS 224-329-6
    • MFCD00001538
    • NSC-74127
    • UNII-C2C4JK5I2M
    • AI3-28791
    • DTXSID90195712
    • NSC 74127
    • NSC74127
    • 1, 1-methyl-
    • 1-methyl1,4-cyclohexadiene
    • 1-methylcyclohexane-1,4-diene
    • DTXCID30118203
    • CHEBI:229349
    • AKOS015903525
    • DA-05894
    • SY048968
    • M0486
    • NS00031307
    • D91336
    • EN300-303637
    • 1-Methyl-1,4-cyclohexadiene, >=96%, stabilized
    • 224-329-6

  • Applications

    1-Methyl-1,4-cyclohexadiene (CAS 4313-57-9) is commonly used as an organic synthesis intermediate, acting as a conjugated diene in Diels-Alder and related cycloaddition strategies to assemble bicyclic and polycyclic frameworks that underpin pharmaceutical and agrochemical research. It also serves as a reactive building block in polymer chemistry for specialty polymers, coatings, and adhesives, where cycloaddition chemistry enables controlled crosslinking and network formation. As a starting material, it may be further transformed into fragrance-relevant cyclic compounds in fragrance development or used for additional functionalization to access cyclic hydrocarbon scaffolds. In research and development, it is often evaluated for synthetic route development and as a precursor to more complex structures, with usage subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 379.78
    methanol 233.64
    isopropanol 231.47
    water 0.16
    ethyl acetate 876.49
    n-propanol 331.13
    acetone 296.88
    n-butanol 402.36
    acetonitrile 308.2
    DMF 175.67
    toluene 512.47
    isobutanol 185.49
    1,4-dioxane 908.76
    methyl acetate 419.87
    THF 1018.42
    2-butanone 461.29
    n-pentanol 287.41
    sec-butanol 315.75
    n-hexane 347.26
    ethylene glycol 29.78
    NMP 257.29
    cyclohexane 343.95
    DMSO 212.6
    n-butyl acetate 1219.32
    n-octanol 198.25
    chloroform 1283.74
    n-propyl acetate 376.86
    acetic acid 188.35
    dichloromethane 940.36
    cyclohexanone 487.26
    propylene glycol 62.32
    isopropyl acetate 467.93
    DMAc 237.96
    2-ethoxyethanol 272.28
    isopentanol 282.67
    n-heptane 457.4
    ethyl formate 199.18
    1,2-dichloroethane 542.43
    n-hexanol 634.47
    2-methoxyethanol 321.85
    isobutyl acetate 232.33
    tetrachloromethane 279.98
    n-pentyl acetate 350.2
    transcutol 1372.67
    n-heptanol 209.57
    ethylbenzene 205.32
    MIBK 285.53
    2-propoxyethanol 628.28
    tert-butanol 278.58
    MTBE 533.22
    2-butoxyethanol 257.06
    propionic acid 206.13
    o-xylene 232.65
    formic acid 35.03
    diethyl ether 1158.47
    m-xylene 280.69
    p-xylene 188.21
    chlorobenzene 371.19
    dimethyl carbonate 99.51
    n-octane 111.09
    formamide 53.9
    cyclopentanone 450.34
    2-pentanone 508.98
    anisole 330.2
    cyclopentyl methyl ether 666.19
    gamma-butyrolactone 380.03
    1-methoxy-2-propanol 312.88
    pyridine 665.35
    3-pentanone 442.51
    furfural 326.35
    n-dodecane 58.2
    diethylene glycol 218.71
    diisopropyl ether 360.65
    tert-amyl alcohol 312.91
    acetylacetone 369.12
    n-hexadecane 64.51
    acetophenone 209.87
    methyl propionate 392.39
    isopentyl acetate 676.47
    trichloroethylene 787.48
    n-nonanol 199.51
    cyclohexanol 307.86
    benzyl alcohol 161.77
    2-ethylhexanol 490.61
    isooctanol 162.17
    dipropyl ether 1123.49
    1,2-dichlorobenzene 263.29
    ethyl lactate 93.79
    propylene carbonate 261.44
    n-methylformamide 105.59
    2-pentanol 331.21
    n-pentane 310.36
    1-propoxy-2-propanol 648.79
    1-methoxy-2-propyl acetate 584.63
    2-(2-methoxypropoxy) propanol 283.54
    mesitylene 156.7
    ε-caprolactone 493.0
    p-cymene 199.6
    epichlorohydrin 557.23
    1,1,1-trichloroethane 642.36
    2-aminoethanol 91.21
    morpholine-4-carbaldehyde 369.35
    sulfolane 280.38
    2,2,4-trimethylpentane 95.29
    2-methyltetrahydrofuran 944.53
    n-hexyl acetate 387.39
    isooctane 84.76
    2-(2-butoxyethoxy)ethanol 414.71
    sec-butyl acetate 308.13
    tert-butyl acetate 392.71
    decalin 126.68
    glycerin 66.74
    diglyme 681.44
    acrylic acid 125.37
    isopropyl myristate 181.72
    n-butyric acid 407.0
    acetyl acetate 386.83
    di(2-ethylhexyl) phthalate 115.45
    ethyl propionate 366.71
    nitromethane 238.66
    1,2-diethoxyethane 1188.55
    benzonitrile 268.32
    trioctyl phosphate 79.56
    1-bromopropane 832.78
    gamma-valerolactone 441.97
    n-decanol 158.77
    triethyl phosphate 167.78
    4-methyl-2-pentanol 176.6
    propionitrile 363.22
    vinylene carbonate 217.74
    1,1,2-trichlorotrifluoroethane 262.95
    DMS 210.19
    cumene 123.91
    2-octanol 137.52
    2-hexanone 398.68
    octyl acetate 225.93
    limonene 358.84
    1,2-dimethoxyethane 494.93
    ethyl orthosilicate 194.15
    tributyl phosphate 115.67
    diacetone alcohol 268.83
    N,N-dimethylaniline 175.22
    acrylonitrile 272.07
    aniline 318.0
    1,3-propanediol 153.23
    bromobenzene 467.17
    dibromomethane 841.32
    1,1,2,2-tetrachloroethane 671.41
    2-methyl-cyclohexyl acetate 328.99
    tetrabutyl urea 141.25
    diisobutyl methanol 241.89
    2-phenylethanol 313.69
    styrene 256.37
    dioctyl adipate 193.59
    dimethyl sulfate 94.52
    ethyl butyrate 690.84
    methyl lactate 96.61
    butyl lactate 151.31
    diethyl carbonate 325.16
    propanediol butyl ether 159.34
    triethyl orthoformate 434.78
    p-tert-butyltoluene 190.16
    methyl 4-tert-butylbenzoate 186.95
    morpholine 920.91
    tert-butylamine 253.42
    n-dodecanol 133.15
    dimethoxymethane 300.76
    ethylene carbonate 207.5
    cyrene 132.41
    2-ethoxyethyl acetate 448.8
    2-ethylhexyl acetate 648.75
    1,2,4-trichlorobenzene 309.96
    4-methylpyridine 552.67
    dibutyl ether 595.55
    2,6-dimethyl-4-heptanol 241.89
    DEF 493.2
    dimethyl isosorbide 420.25
    tetrachloroethylene 441.36
    eugenol 156.15
    triacetin 256.37
    span 80 257.22
    1,4-butanediol 52.01
    1,1-dichloroethane 634.88
    2-methyl-1-pentanol 253.71
    methyl formate 60.64
    2-methyl-1-butanol 285.71
    n-decane 104.04
    butyronitrile 477.9
    3,7-dimethyl-1-octanol 253.44
    1-chlorooctane 237.76
    1-chlorotetradecane 100.67
    n-nonane 114.08
    undecane 74.07
    tert-butylcyclohexane 118.76
    cyclooctane 169.88
    cyclopentanol 220.12
    tetrahydropyran 1120.9
    tert-amyl methyl ether 467.05
    2,5,8-trioxanonane 472.93
    1-hexene 631.18
    2-isopropoxyethanol 224.71
    2,2,2-trifluoroethanol 44.42
    methyl butyrate 359.96

    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