2-Methyl-1,3-cyclohexadiene

Overview IFRA Request a quote

  • Identifiers

    CAS number
    1489-57-2

    Molecular formula
    C7H10

    SMILES
    CC1=CCCC=C1

    Safety labels

  • Odor profile

    Fragrance
    Citrus 62.46%
    Lemon 44.67%
    Spicy 34.9%
    Woody 34.77%
    Gassy 31.93%
    Terpenic 28.74%
    Dry 26.44%
    Herbal 25.59%
    Earthy 23.21%
    Warm 21.93%

     

    Flavor
    Spice 34.62%
    Woody 29.43%
    Wood 29.19%
    Mint 26.62%
    Camphor 22.06%
    Shrimp 21.12%
    Terpentine 20.81%
    Herbal 20.45%
    Citric 19.8%
    Alkaline 18.55%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    10.03 (weak base)

    Molecular weight
    94.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    113°C

    Flash point

    • 6.29 ˚C est.

  • Synonyms

    • 2-Methyl-1,3-cyclohexadiene
    • 2-methylcyclohexa-1,3-diene
    • 1489-57-2
    • 4,5-Dihydrotoluene
    • 1,3-Cyclohexadiene, 2-methyl-
    • JEA80XDY0N
    • EINECS 216-072-3
    • 3,4-DIHYDROTOLUENE
    • DTXSID7061726
    • RefChem:474775
    • DTXCID8034827
    • 216-072-3
    • 1,3-Cyclohexadiene, 3-methyl
    • UNII-JEA80XDY0N
    • SCHEMBL781187
    • SCHEMBL790988
    • SCHEMBL841213
    • SCHEMBL911012
    • SCHEMBL1400941
    • SCHEMBL1510594
    • SCHEMBL1650923
    • SCHEMBL3064916
    • SCHEMBL3542738
    • SCHEMBL4207048
    • SCHEMBL7257681
    • SCHEMBL7985120
    • SCHEMBL8036365
    • SCHEMBL9902572
    • SCHEMBL9903205
    • SCHEMBL9903548
    • CHEBI:189569
    • SY292104
    • NS00021015
    • Q27281469
    • 1489-57-2

  • Applications

    2-Methyl-1,3-cyclohexadiene (CAS 1489-57-2) is primarily employed as a reactive organic intermediate in chemical synthesis. It serves as a versatile building block for constructing aromatic and polycyclic molecules via cycloaddition and related transformations, and is commonly evaluated for use in pharmaceutical and agrochemical route development. In the fragrance and cosmetics segments, it may function as a scent precursor or fragrance intermediate within formulated products, with careful control of formulation limits. In coatings, inks, and polymer manufacturing, it can act as a dienic precursor or monomer in specialty polymers and resin systems, enabling crosslinking or Diels–Alder–type chemistry. Additionally, it is often considered in research and development as a scaffold for novel materials and intermediates, subject to safety, regulatory, and purity requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 344.78
    methanol 240.68
    isopropanol 202.81
    water 0.11
    ethyl acetate 769.33
    n-propanol 289.98
    acetone 272.84
    n-butanol 351.69
    acetonitrile 281.07
    DMF 184.15
    toluene 539.09
    isobutanol 163.39
    1,4-dioxane 830.25
    methyl acetate 372.43
    THF 985.35
    2-butanone 419.24
    n-pentanol 264.64
    sec-butanol 264.05
    n-hexane 354.26
    ethylene glycol 23.94
    NMP 281.49
    cyclohexane 342.82
    DMSO 213.63
    n-butyl acetate 1201.06
    n-octanol 176.55
    chloroform 1270.96
    n-propyl acetate 348.65
    acetic acid 162.84
    dichloromethane 1001.46
    cyclohexanone 502.9
    propylene glycol 45.99
    isopropyl acetate 412.7
    DMAc 220.16
    2-ethoxyethanol 237.51
    isopentanol 258.63
    n-heptane 432.12
    ethyl formate 182.7
    1,2-dichloroethane 561.95
    n-hexanol 599.03
    2-methoxyethanol 286.0
    isobutyl acetate 221.64
    tetrachloromethane 287.65
    n-pentyl acetate 344.09
    transcutol 1268.35
    n-heptanol 187.51
    ethylbenzene 198.75
    MIBK 262.28
    2-propoxyethanol 572.47
    tert-butanol 245.43
    MTBE 486.82
    2-butoxyethanol 227.47
    propionic acid 173.41
    o-xylene 219.4
    formic acid 31.87
    diethyl ether 1115.48
    m-xylene 273.17
    p-xylene 188.53
    chlorobenzene 403.67
    dimethyl carbonate 89.07
    n-octane 104.51
    formamide 47.44
    cyclopentanone 458.81
    2-pentanone 456.72
    anisole 314.4
    cyclopentyl methyl ether 650.3
    gamma-butyrolactone 379.17
    1-methoxy-2-propanol 270.84
    pyridine 689.92
    3-pentanone 416.34
    furfural 330.12
    n-dodecane 54.03
    diethylene glycol 187.05
    diisopropyl ether 321.98
    tert-amyl alcohol 272.31
    acetylacetone 339.36
    n-hexadecane 60.68
    acetophenone 204.87
    methyl propionate 344.1
    isopentyl acetate 680.63
    trichloroethylene 816.19
    n-nonanol 179.74
    cyclohexanol 281.34
    benzyl alcohol 153.88
    2-ethylhexanol 476.43
    isooctanol 150.03
    dipropyl ether 1054.23
    1,2-dichlorobenzene 280.02
    ethyl lactate 82.23
    propylene carbonate 254.0
    n-methylformamide 98.13
    2-pentanol 280.18
    n-pentane 297.04
    1-propoxy-2-propanol 560.08
    1-methoxy-2-propyl acetate 540.55
    2-(2-methoxypropoxy) propanol 258.64
    mesitylene 154.82
    ε-caprolactone 495.37
    p-cymene 189.44
    epichlorohydrin 551.35
    1,1,1-trichloroethane 641.52
    2-aminoethanol 75.22
    morpholine-4-carbaldehyde 367.12
    sulfolane 301.19
    2,2,4-trimethylpentane 87.6
    2-methyltetrahydrofuran 920.41
    n-hexyl acetate 380.35
    isooctane 78.88
    2-(2-butoxyethoxy)ethanol 370.89
    sec-butyl acetate 277.92
    tert-butyl acetate 359.22
    decalin 123.08
    glycerin 52.66
    diglyme 614.25
    acrylic acid 110.57
    isopropyl myristate 177.24
    n-butyric acid 363.67
    acetyl acetate 345.33
    di(2-ethylhexyl) phthalate 114.12
    ethyl propionate 323.21
    nitromethane 225.76
    1,2-diethoxyethane 1139.57
    benzonitrile 282.06
    trioctyl phosphate 79.24
    1-bromopropane 834.49
    gamma-valerolactone 451.89
    n-decanol 143.82
    triethyl phosphate 158.7
    4-methyl-2-pentanol 155.94
    propionitrile 341.84
    vinylene carbonate 213.33
    1,1,2-trichlorotrifluoroethane 242.17
    DMS 205.44
    cumene 119.94
    2-octanol 125.71
    2-hexanone 371.62
    octyl acetate 212.3
    limonene 347.04
    1,2-dimethoxyethane 472.46
    ethyl orthosilicate 185.45
    tributyl phosphate 114.45
    diacetone alcohol 241.7
    N,N-dimethylaniline 171.9
    acrylonitrile 257.43
    aniline 314.86
    1,3-propanediol 126.34
    bromobenzene 517.81
    dibromomethane 881.79
    1,1,2,2-tetrachloroethane 653.08
    2-methyl-cyclohexyl acetate 311.18
    tetrabutyl urea 140.69
    diisobutyl methanol 224.93
    2-phenylethanol 295.03
    styrene 264.15
    dioctyl adipate 184.41
    dimethyl sulfate 90.43
    ethyl butyrate 656.0
    methyl lactate 82.62
    butyl lactate 147.08
    diethyl carbonate 302.86
    propanediol butyl ether 133.5
    triethyl orthoformate 395.13
    p-tert-butyltoluene 180.54
    methyl 4-tert-butylbenzoate 173.71
    morpholine 840.98
    tert-butylamine 227.83
    n-dodecanol 120.03
    dimethoxymethane 294.74
    ethylene carbonate 197.51
    cyrene 125.62
    2-ethoxyethyl acetate 434.41
    2-ethylhexyl acetate 651.15
    1,2,4-trichlorobenzene 325.22
    4-methylpyridine 593.08
    dibutyl ether 573.86
    2,6-dimethyl-4-heptanol 224.93
    DEF 472.62
    dimethyl isosorbide 402.28
    tetrachloroethylene 448.63
    eugenol 150.44
    triacetin 237.0
    span 80 237.5
    1,4-butanediol 43.45
    1,1-dichloroethane 633.17
    2-methyl-1-pentanol 245.69
    methyl formate 60.13
    2-methyl-1-butanol 253.77
    n-decane 99.36
    butyronitrile 449.58
    3,7-dimethyl-1-octanol 231.56
    1-chlorooctane 231.62
    1-chlorotetradecane 96.39
    n-nonane 109.11
    undecane 69.69
    tert-butylcyclohexane 116.1
    cyclooctane 162.53
    cyclopentanol 201.69
    tetrahydropyran 1060.73
    tert-amyl methyl ether 416.91
    2,5,8-trioxanonane 444.9
    1-hexene 634.25
    2-isopropoxyethanol 195.52
    2,2,2-trifluoroethanol 37.14
    methyl butyrate 334.01

    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