Cyclohexadiene, 1-methoxy-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    2161-90-2

    Molecular formula
    C7H10O

    SMILES
    COC1=CC=CCC1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 66.38%
    Spicy 57.5%
    Mint 45.28%
    Anisic 31.84%
    Sweet 30.61%
    Woody 28.21%
    Warm 27.74%
    Phenolic 26.76%
    Camphoreous 26.4%
    Celery 26.12%

     

    Flavor
    Fruity 32.38%
    Mint 24.13%
    Minty 23.56%
    Herbal 22.99%
    Floral 22.81%
    Spice 21.57%
    Shrimp 20.06%
    Terpentine 18.55%
    Diphenyl oxide 18.42%
    Spicy 18.42%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.92 (neutral)

    Molecular weight
    110.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    138°C

    Flash point

    • 30.81 ˚C est.

  • Synonyms

    • 1-Methoxy-1,3-cyclohexadiene
    • 1-Methoxycyclohexa-1,3-diene
    • Cyclohexadiene, 1-methoxy-
    • Dihydroanisole
    • DTXSID0072015
    • EINECS 218-483-3
    • EINECS 274-213-4
    • RefChem:580349
    • DTXCID7046598
    • 218-483-3
    • 2161-90-2
    • 1-Methoxycyclohexadiene
    • 1-methoxy-cyclohexa-1,3-diene
    • 69912-91-0
    • 1,3-Cyclohexadiene, 1-methoxy-
    • 2,3-Dihydroanisole
    • SCHEMBL446703
    • SCHEMBL752148
    • 1-methoxy-1,3-cylcohexadiene
    • SCHEMBL9454118
    • AKOS015912974
    • 1,3-Cyclohexadien-1-yl methyl ether #
    • NS00036981
    • 1-Methoxy-1,3-cyclohexadiene, technical grade, 65%
    • InChI=1/C7H10O/c1-8-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H
    • 2161-90-2

  • Applications

    Cyclohexadiene, 1-methoxy- (CAS number: 2161-90-2) is a diene intermediate used in the synthesis of specialty chemicals; it can serve as a building block for polymers and advanced materials; it may act as a precursor for fragrance compounds in perfumery; it can be used in coatings/inks as a reactive building block or formulation intermediate; and it may also function as a solvent or co-solvent in niche formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 937.07
    methanol 903.39
    isopropanol 881.0
    water 3.55
    ethyl acetate 1201.55
    n-propanol 913.47
    acetone 1057.96
    n-butanol 873.99
    acetonitrile 1541.56
    DMF 1034.3
    toluene 882.97
    isobutanol 719.75
    1,4-dioxane 2254.64
    methyl acetate 1112.86
    THF 1653.73
    2-butanone 1048.39
    n-pentanol 623.38
    sec-butanol 859.42
    n-hexane 261.84
    ethylene glycol 251.14
    NMP 969.06
    cyclohexane 402.78
    DMSO 1383.15
    n-butyl acetate 554.47
    n-octanol 305.02
    chloroform 3917.46
    n-propyl acetate 572.73
    acetic acid 971.43
    dichloromethane 3316.7
    cyclohexanone 1222.7
    propylene glycol 328.14
    isopropyl acetate 595.28
    DMAc 835.12
    2-ethoxyethanol 851.2
    isopentanol 696.62
    n-heptane 178.44
    ethyl formate 558.95
    1,2-dichloroethane 1613.67
    n-hexanol 585.51
    2-methoxyethanol 1109.48
    isobutyl acetate 335.57
    tetrachloromethane 976.92
    n-pentyl acetate 376.88
    transcutol 2119.31
    n-heptanol 269.1
    ethylbenzene 313.35
    MIBK 480.08
    2-propoxyethanol 861.53
    tert-butanol 1013.16
    MTBE 894.95
    2-butoxyethanol 483.12
    propionic acid 892.86
    o-xylene 430.71
    formic acid 292.27
    diethyl ether 1312.96
    m-xylene 444.14
    p-xylene 375.24
    chlorobenzene 948.26
    dimethyl carbonate 290.83
    n-octane 68.63
    formamide 395.45
    cyclopentanone 1157.99
    2-pentanone 826.64
    anisole 657.41
    cyclopentyl methyl ether 997.9
    gamma-butyrolactone 1279.49
    1-methoxy-2-propanol 855.43
    pyridine 1769.7
    3-pentanone 716.68
    furfural 1232.17
    n-dodecane 51.78
    diethylene glycol 603.86
    diisopropyl ether 337.68
    tert-amyl alcohol 812.7
    acetylacetone 791.82
    n-hexadecane 58.44
    acetophenone 499.26
    methyl propionate 763.84
    isopentyl acetate 418.53
    trichloroethylene 2828.18
    n-nonanol 266.01
    cyclohexanol 819.48
    benzyl alcohol 483.61
    2-ethylhexanol 324.84
    isooctanol 226.8
    dipropyl ether 527.55
    1,2-dichlorobenzene 694.25
    ethyl lactate 252.74
    propylene carbonate 658.83
    n-methylformamide 610.52
    2-pentanol 650.5
    n-pentane 290.09
    1-propoxy-2-propanol 553.76
    1-methoxy-2-propyl acetate 479.17
    2-(2-methoxypropoxy) propanol 425.87
    mesitylene 274.4
    ε-caprolactone 1036.13
    p-cymene 188.8
    epichlorohydrin 1645.85
    1,1,1-trichloroethane 1968.46
    2-aminoethanol 493.7
    morpholine-4-carbaldehyde 1280.45
    sulfolane 1279.53
    2,2,4-trimethylpentane 117.13
    2-methyltetrahydrofuran 1586.24
    n-hexyl acetate 526.21
    isooctane 92.21
    2-(2-butoxyethoxy)ethanol 611.03
    sec-butyl acetate 378.03
    tert-butyl acetate 545.8
    decalin 148.22
    glycerin 406.85
    diglyme 1175.37
    acrylic acid 717.31
    isopropyl myristate 212.55
    n-butyric acid 976.22
    acetyl acetate 646.49
    di(2-ethylhexyl) phthalate 175.87
    ethyl propionate 491.87
    nitromethane 1438.23
    1,2-diethoxyethane 815.22
    benzonitrile 735.62
    trioctyl phosphate 123.88
    1-bromopropane 1304.64
    gamma-valerolactone 1349.86
    n-decanol 197.83
    triethyl phosphate 199.0
    4-methyl-2-pentanol 315.42
    propionitrile 1118.09
    vinylene carbonate 669.63
    1,1,2-trichlorotrifluoroethane 1045.92
    DMS 398.35
    cumene 212.47
    2-octanol 203.99
    2-hexanone 559.43
    octyl acetate 263.16
    limonene 291.97
    1,2-dimethoxyethane 1181.23
    ethyl orthosilicate 198.87
    tributyl phosphate 161.85
    diacetone alcohol 538.99
    N,N-dimethylaniline 390.73
    acrylonitrile 1149.2
    aniline 886.93
    1,3-propanediol 613.49
    bromobenzene 1077.76
    dibromomethane 2260.94
    1,1,2,2-tetrachloroethane 2102.19
    2-methyl-cyclohexyl acetate 279.39
    tetrabutyl urea 195.92
    diisobutyl methanol 198.24
    2-phenylethanol 400.73
    styrene 468.65
    dioctyl adipate 278.15
    dimethyl sulfate 424.22
    ethyl butyrate 451.9
    methyl lactate 322.17
    butyl lactate 255.99
    diethyl carbonate 288.16
    propanediol butyl ether 402.99
    triethyl orthoformate 287.25
    p-tert-butyltoluene 184.7
    methyl 4-tert-butylbenzoate 363.94
    morpholine 2119.42
    tert-butylamine 717.67
    n-dodecanol 153.97
    dimethoxymethane 750.86
    ethylene carbonate 568.72
    cyrene 374.66
    2-ethoxyethyl acetate 499.64
    2-ethylhexyl acetate 336.59
    1,2,4-trichlorobenzene 857.19
    4-methylpyridine 1443.07
    dibutyl ether 438.38
    2,6-dimethyl-4-heptanol 198.24
    DEF 941.22
    dimethyl isosorbide 617.9
    tetrachloroethylene 1466.82
    eugenol 363.31
    triacetin 479.75
    span 80 385.08
    1,4-butanediol 300.97
    1,1-dichloroethane 1913.18
    2-methyl-1-pentanol 515.87
    methyl formate 416.32
    2-methyl-1-butanol 721.62
    n-decane 85.85
    butyronitrile 984.0
    3,7-dimethyl-1-octanol 291.3
    1-chlorooctane 272.67
    1-chlorotetradecane 115.54
    n-nonane 93.26
    undecane 63.95
    tert-butylcyclohexane 141.53
    cyclooctane 142.62
    cyclopentanol 791.5
    tetrahydropyran 1860.92
    tert-amyl methyl ether 611.2
    2,5,8-trioxanonane 734.95
    1-hexene 569.99
    2-isopropoxyethanol 590.54
    2,2,2-trifluoroethanol 338.35
    methyl butyrate 634.71

    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