1-Methylcyclohexa-1,3-diene

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  • Identifiers

    CAS number
    1489-56-1

    Molecular formula
    C7H10

    SMILES
    CC1=CC=CCC1

    Safety labels

    Flammable
    Flammable

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Citrus 64.14%
    Lemon 46.33%
    Woody 35.56%
    Spicy 35.25%
    Gassy 32.19%
    Terpenic 29.09%
    Dry 27.34%
    Herbal 26.42%
    Earthy 23.4%
    Warm 23.06%

     

    Flavor
    Spice 30.63%
    Woody 26.15%
    Wood 26.05%
    Mint 23.79%
    Camphor 21.85%
    Shrimp 21.17%
    Terpentine 20.55%
    Citric 19.58%
    Alkaline 18.54%
    Tar 18.1%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    10.11 (weak base)

    Molecular weight
    94.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 118.00 to 120.00 °C. @ 760.00 mm Hg

    Flash point

    • 5.17 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in most fixed oils
    • Soluble (in ethanol)
    • Practically insoluble to insoluble
    • Slightly Soluble (in ethanol)

  • Synonyms

    • 1-Methyl-1,3-cyclohexadiene
    • 1-Methylcyclohexa-1,3-diene
    • 1489-56-1
    • 5,6-Dihydrotoluene
    • Methylcyclohexadiene
    • 2,3-Dihydrotoluene
    • 1,3-Cyclohexadiene, 1-methyl-
    • 30640-46-1
    • Cyclohexadiene, methyl-
    • NZ9H475GT1
    • EINECS 216-071-8
    • DTXSID70892095
    • EINECS 250-269-5
    • Limediene
    • FEMA NO. 4311, METHYLCYCLOHEXADIENE-
    • UNII-NZ9H475GT1
    • 3h-toluene
    • Methyl-Cyclohexadiene
    • 1-methyl-cyclohexa-1,3-diene
    • 94UK140GDP
    • DTXCID4030548
    • DTXSID1051985
    • FEMA NO. 4311
    • CHEBI:165805
    • MFCD01074681
    • AKOS006275295
    • SY292105
    • NS00021114
    • G61198
    • METHYL CYCLOHEXADIENE/METHYLENE CYCLOHEXENE
    • CYCLOHEXADIENE, METHYL-(MIXTURE OF ISOMERS)
    • Q27285120
    • METHYL CYCLOHEXADIENE AND METHYLENE CYCLOHEXENE MIXTURE
    • MIXTURE OF METHYL CYCLOHEXADIENE AND METHYLENE CYCLOHEXENE
    • METHYL CYCLOHEXADIENE AND METHYLENE CYCLOHEXENE MIXTURE [FHFI]
    • 216-071-8
    • 250-269-5

  • Applications

    1-Methylcyclohexa-1,3-diene (CAS number: 1489-56-1) is primarily used as a reactive intermediate in organic synthesis; it acts as a dienic building block for Diels–Alder and other cycloaddition reactions to access bicyclic and polycyclic scaffolds relevant to pharmaceutical and agrochemical manufacturing; it is regarded as a precursor for specialty polymers and copolymers through dien-based synthetic routes; in addition, it is commonly used in R&D to develop new synthetic pathways for industrial applications; it should be used in compliance with local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 416.84
    methanol 267.3
    isopropanol 245.05
    water 0.16
    ethyl acetate 905.53
    n-propanol 353.58
    acetone 316.64
    n-butanol 421.37
    acetonitrile 326.25
    DMF 188.59
    toluene 542.45
    isobutanol 197.45
    1,4-dioxane 929.97
    methyl acetate 437.11
    THF 1034.46
    2-butanone 484.35
    n-pentanol 309.25
    sec-butanol 319.44
    n-hexane 352.31
    ethylene glycol 31.66
    NMP 274.32
    cyclohexane 340.11
    DMSO 225.69
    n-butyl acetate 1299.27
    n-octanol 201.61
    chloroform 1354.31
    n-propyl acetate 389.63
    acetic acid 199.12
    dichloromethane 1011.74
    cyclohexanone 514.88
    propylene glycol 63.63
    isopropyl acetate 473.76
    DMAc 244.98
    2-ethoxyethanol 282.97
    isopentanol 300.39
    n-heptane 452.66
    ethyl formate 211.04
    1,2-dichloroethane 579.66
    n-hexanol 679.26
    2-methoxyethanol 341.12
    isobutyl acetate 240.66
    tetrachloromethane 289.45
    n-pentyl acetate 365.74
    transcutol 1450.08
    n-heptanol 215.48
    ethylbenzene 207.13
    MIBK 294.75
    2-propoxyethanol 661.22
    tert-butanol 289.61
    MTBE 545.74
    2-butoxyethanol 261.46
    propionic acid 214.56
    o-xylene 233.07
    formic acid 38.35
    diethyl ether 1203.82
    m-xylene 287.6
    p-xylene 192.12
    chlorobenzene 402.35
    dimethyl carbonate 102.16
    n-octane 108.65
    formamide 56.65
    cyclopentanone 468.45
    2-pentanone 527.78
    anisole 331.1
    cyclopentyl methyl ether 688.0
    gamma-butyrolactone 393.0
    1-methoxy-2-propanol 320.12
    pyridine 716.46
    3-pentanone 455.41
    furfural 342.56
    n-dodecane 57.31
    diethylene glycol 229.41
    diisopropyl ether 362.22
    tert-amyl alcohol 315.7
    acetylacetone 380.25
    n-hexadecane 63.67
    acetophenone 213.08
    methyl propionate 402.14
    isopentyl acetate 712.4
    trichloroethylene 834.66
    n-nonanol 202.5
    cyclohexanol 319.83
    benzyl alcohol 168.99
    2-ethylhexanol 516.79
    isooctanol 167.38
    dipropyl ether 1122.97
    1,2-dichlorobenzene 278.21
    ethyl lactate 95.06
    propylene carbonate 269.25
    n-methylformamide 113.45
    2-pentanol 337.44
    n-pentane 314.85
    1-propoxy-2-propanol 658.44
    1-methoxy-2-propyl acetate 597.61
    2-(2-methoxypropoxy) propanol 287.63
    mesitylene 160.16
    ε-caprolactone 516.73
    p-cymene 199.19
    epichlorohydrin 579.93
    1,1,1-trichloroethane 661.69
    2-aminoethanol 96.02
    morpholine-4-carbaldehyde 388.54
    sulfolane 292.04
    2,2,4-trimethylpentane 93.34
    2-methyltetrahydrofuran 970.98
    n-hexyl acetate 405.0
    isooctane 84.98
    2-(2-butoxyethoxy)ethanol 424.12
    sec-butyl acetate 309.28
    tert-butyl acetate 397.62
    decalin 124.87
    glycerin 68.95
    diglyme 687.85
    acrylic acid 132.3
    isopropyl myristate 183.89
    n-butyric acid 426.56
    acetyl acetate 391.96
    di(2-ethylhexyl) phthalate 119.84
    ethyl propionate 362.72
    nitromethane 256.84
    1,2-diethoxyethane 1238.38
    benzonitrile 288.86
    trioctyl phosphate 82.2
    1-bromopropane 864.05
    gamma-valerolactone 467.01
    n-decanol 160.84
    triethyl phosphate 166.02
    4-methyl-2-pentanol 182.53
    propionitrile 382.82
    vinylene carbonate 229.86
    1,1,2-trichlorotrifluoroethane 270.78
    DMS 220.16
    cumene 123.61
    2-octanol 140.55
    2-hexanone 412.52
    octyl acetate 227.73
    limonene 359.05
    1,2-dimethoxyethane 508.88
    ethyl orthosilicate 193.59
    tributyl phosphate 119.97
    diacetone alcohol 273.49
    N,N-dimethylaniline 176.59
    acrylonitrile 289.25
    aniline 340.71
    1,3-propanediol 159.79
    bromobenzene 501.94
    dibromomethane 893.3
    1,1,2,2-tetrachloroethane 695.49
    2-methyl-cyclohexyl acetate 332.17
    tetrabutyl urea 146.07
    diisobutyl methanol 246.5
    2-phenylethanol 328.51
    styrene 263.5
    dioctyl adipate 194.06
    dimethyl sulfate 96.23
    ethyl butyrate 697.64
    methyl lactate 98.96
    butyl lactate 158.6
    diethyl carbonate 324.43
    propanediol butyl ether 163.94
    triethyl orthoformate 425.51
    p-tert-butyltoluene 189.61
    methyl 4-tert-butylbenzoate 184.79
    morpholine 948.69
    tert-butylamine 260.67
    n-dodecanol 134.5
    dimethoxymethane 318.72
    ethylene carbonate 216.98
    cyrene 133.79
    2-ethoxyethyl acetate 467.18
    2-ethylhexyl acetate 684.85
    1,2,4-trichlorobenzene 322.62
    4-methylpyridine 601.2
    dibutyl ether 599.7
    2,6-dimethyl-4-heptanol 246.5
    DEF 508.82
    dimethyl isosorbide 423.07
    tetrachloroethylene 470.19
    eugenol 159.56
    triacetin 262.6
    span 80 260.76
    1,4-butanediol 55.09
    1,1-dichloroethane 669.69
    2-methyl-1-pentanol 269.22
    methyl formate 66.08
    2-methyl-1-butanol 299.18
    n-decane 103.02
    butyronitrile 504.32
    3,7-dimethyl-1-octanol 258.74
    1-chlorooctane 241.18
    1-chlorotetradecane 101.19
    n-nonane 113.43
    undecane 73.26
    tert-butylcyclohexane 117.61
    cyclooctane 164.81
    cyclopentanol 228.73
    tetrahydropyran 1155.96
    tert-amyl methyl ether 466.23
    2,5,8-trioxanonane 480.49
    1-hexene 647.13
    2-isopropoxyethanol 233.24
    2,2,2-trifluoroethanol 45.94
    methyl butyrate 365.81

    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