1,3-Dimethylcyclohexane

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    591-21-9

    Molecular formula
    C8H16

    SMILES
    CC1CCCC(C1)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • Carbowax: 843.0

  • Odor profile

    Fragrance
    Citrus 48.95%
    Sweet 38.3%
    Woody 36.76%
    Fresh 34.02%
    Herbal 33.04%
    Lemon 30.46%
    Green 29.64%
    Terpenic 28.21%
    Spicy 27.32%
    Dry 27.2%

     

    Flavor
    Sweet 26.06%
    Woody 22.84%
    Camphor 22.43%
    Dry 22.23%
    Old paper 21.42%
    Beet 20.97%
    Soil 20.85%
    Terpenic 20.81%
    Pine 20.6%
    Fir needle 20.44%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    10.08 (weak base)

    Molecular weight
    112.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    121°C

    Flash point

    • 11.72 ˚C est.

  • Synonyms

    • 1,3-DIMETHYLCYCLOHEXANE
    • 591-21-9
    • Cyclohexane, 1,3-dimethyl-
    • 1,3-Dimethylcyclohexane,c&t
    • m-Dimethylcyclohexane
    • EINECS 209-707-0
    • UNII-GXC28JSY8G
    • MFCD00064173
    • GXC28JSY8G
    • Hexahydro-m-xylene
    • DTXSID10858731
    • 1,3-Dimethylcyclohexane cis-trans
    • cis,trans-1,3-Dimethylcyclohexane
    • 1,3-Dimethylcyclohexane, cis + trans
    • 1,3-dimethyl-cyclohexane
    • Cyclohexane, 1,3dimethyl
    • CHEMBL1952259
    • DTXCID10809465
    • cis-/trans-1,3-Dimethylcyclohexane
    • AKOS015913315
    • BS-22669
    • DB-053323
    • D0699
    • NS00080459
    • 1,3-Dimethylcyclohexane; m-Dimethylcyclohexane
    • 1,3-Dimethylcyclohexane, mixture of cis and trans
    • 1,3-Dimethylcyclohexane (cis- and trans- mixture)
    • 209-707-0

  • Applications

    1,3-Dimethylcyclohexane (CAS 591-21-9) is used primarily as an analytical reference and system-suitability standard in GC/GC–MS (identity confirmation, retention-index calibration, and performance checks); as a model compound for stereochemical and conformational studies of cyclohexane rings (cis/trans differentiation and chair interconversion by NMR/IR); as a representative substrate in catalytic mechanism and materials evaluation for hydro/dehydrogenation, isomerization, and reforming, serving as a surrogate for routes to m-xylene in refining/petrochemical research; in combustion kinetics and emissions modeling as a benchmark hydrocarbon; to probe selectivity and efficiency of separation media (adsorption/chromatography) owing to its nonpolar character; and as a building block in organic synthesis when a 1,3-disubstituted cyclohexane scaffold is required via selective functionalization, with occasional use as a nonpolar diluent under inert conditions, recognizing its volatility and flammability constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 808.22
    methanol 486.67
    isopropanol 672.02
    water 0.07
    ethyl acetate 1532.69
    n-propanol 830.01
    acetone 1056.02
    n-butanol 1114.85
    acetonitrile 639.66
    DMF 389.67
    toluene 919.26
    isobutanol 580.99
    1,4-dioxane 1930.91
    methyl acetate 897.47
    THF 3762.92
    2-butanone 1207.56
    n-pentanol 648.32
    sec-butanol 776.79
    n-hexane 1530.32
    ethylene glycol 38.26
    NMP 643.06
    cyclohexane 1857.34
    DMSO 505.22
    n-butyl acetate 4168.66
    n-octanol 564.47
    chloroform 2513.59
    n-propyl acetate 914.26
    acetic acid 366.08
    dichloromethane 2045.21
    cyclohexanone 1807.95
    propylene glycol 91.19
    isopropyl acetate 1095.73
    DMAc 365.49
    2-ethoxyethanol 428.09
    isopentanol 935.36
    n-heptane 2543.45
    ethyl formate 590.27
    1,2-dichloroethane 1381.72
    n-hexanol 2409.98
    2-methoxyethanol 686.87
    isobutyl acetate 649.76
    tetrachloromethane 725.5
    n-pentyl acetate 939.48
    transcutol 1996.18
    n-heptanol 660.57
    ethylbenzene 375.86
    MIBK 810.04
    2-propoxyethanol 1787.01
    tert-butanol 969.35
    MTBE 1686.12
    2-butoxyethanol 684.73
    propionic acid 406.44
    o-xylene 431.65
    formic acid 44.16
    diethyl ether 2834.39
    m-xylene 529.16
    p-xylene 409.62
    chlorobenzene 856.27
    dimethyl carbonate 153.95
    n-octane 494.15
    formamide 62.46
    cyclopentanone 1686.28
    2-pentanone 1357.71
    anisole 482.7
    cyclopentyl methyl ether 1990.54
    gamma-butyrolactone 1380.85
    1-methoxy-2-propanol 630.52
    pyridine 1257.86
    3-pentanone 946.27
    furfural 799.92
    n-dodecane 230.16
    diethylene glycol 440.62
    diisopropyl ether 996.86
    tert-amyl alcohol 832.94
    acetylacetone 846.81
    n-hexadecane 267.05
    acetophenone 325.32
    methyl propionate 696.94
    isopentyl acetate 2687.4
    trichloroethylene 1652.75
    n-nonanol 543.16
    cyclohexanol 1050.54
    benzyl alcohol 266.55
    2-ethylhexanol 1938.51
    isooctanol 515.63
    dipropyl ether 4042.07
    1,2-dichlorobenzene 630.24
    ethyl lactate 187.0
    propylene carbonate 863.1
    n-methylformamide 217.72
    2-pentanol 874.88
    n-pentane 1237.24
    1-propoxy-2-propanol 2006.28
    1-methoxy-2-propyl acetate 1558.53
    2-(2-methoxypropoxy) propanol 473.31
    mesitylene 366.83
    ε-caprolactone 1413.14
    p-cymene 635.13
    epichlorohydrin 1497.94
    1,1,1-trichloroethane 1665.17
    2-aminoethanol 139.03
    morpholine-4-carbaldehyde 684.59
    sulfolane 992.7
    2,2,4-trimethylpentane 346.59
    2-methyltetrahydrofuran 3075.62
    n-hexyl acetate 1072.2
    isooctane 352.18
    2-(2-butoxyethoxy)ethanol 757.03
    sec-butyl acetate 693.57
    tert-butyl acetate 1114.7
    decalin 448.57
    glycerin 100.73
    diglyme 1300.12
    acrylic acid 210.27
    isopropyl myristate 523.64
    n-butyric acid 1099.95
    acetyl acetate 679.47
    di(2-ethylhexyl) phthalate 242.67
    ethyl propionate 735.19
    nitromethane 474.01
    1,2-diethoxyethane 2301.12
    benzonitrile 558.68
    trioctyl phosphate 249.1
    1-bromopropane 2082.69
    gamma-valerolactone 1390.39
    n-decanol 437.53
    triethyl phosphate 430.09
    4-methyl-2-pentanol 519.96
    propionitrile 878.63
    vinylene carbonate 553.05
    1,1,2-trichlorotrifluoroethane 522.22
    DMS 396.87
    cumene 257.16
    2-octanol 431.08
    2-hexanone 1022.63
    octyl acetate 568.35
    limonene 1366.61
    1,2-dimethoxyethane 1229.3
    ethyl orthosilicate 530.19
    tributyl phosphate 364.41
    diacetone alcohol 625.75
    N,N-dimethylaniline 276.5
    acrylonitrile 591.86
    aniline 630.13
    1,3-propanediol 315.9
    bromobenzene 1021.78
    dibromomethane 1899.53
    1,1,2,2-tetrachloroethane 1424.85
    2-methyl-cyclohexyl acetate 915.45
    tetrabutyl urea 381.99
    diisobutyl methanol 962.86
    2-phenylethanol 674.85
    styrene 449.87
    dioctyl adipate 455.32
    dimethyl sulfate 145.52
    ethyl butyrate 2112.13
    methyl lactate 152.65
    butyl lactate 459.83
    diethyl carbonate 880.14
    propanediol butyl ether 353.66
    triethyl orthoformate 1282.79
    p-tert-butyltoluene 630.29
    methyl 4-tert-butylbenzoate 341.33
    morpholine 2003.26
    tert-butylamine 972.16
    n-dodecanol 366.87
    dimethoxymethane 633.32
    ethylene carbonate 624.92
    cyrene 230.68
    2-ethoxyethyl acetate 854.29
    2-ethylhexyl acetate 2405.62
    1,2,4-trichlorobenzene 620.95
    4-methylpyridine 1201.89
    dibutyl ether 2008.96
    2,6-dimethyl-4-heptanol 962.86
    DEF 904.41
    dimethyl isosorbide 849.08
    tetrachloroethylene 962.57
    eugenol 272.31
    triacetin 469.2
    span 80 532.41
    1,4-butanediol 90.09
    1,1-dichloroethane 1584.52
    2-methyl-1-pentanol 579.88
    methyl formate 180.49
    2-methyl-1-butanol 799.17
    n-decane 434.79
    butyronitrile 1389.72
    3,7-dimethyl-1-octanol 806.26
    1-chlorooctane 814.34
    1-chlorotetradecane 333.39
    n-nonane 501.61
    undecane 298.48
    tert-butylcyclohexane 401.7
    cyclooctane 720.36
    cyclopentanol 873.17
    tetrahydropyran 3500.79
    tert-amyl methyl ether 1172.13
    2,5,8-trioxanonane 741.78
    1-hexene 2008.55
    2-isopropoxyethanol 391.53
    2,2,2-trifluoroethanol 78.52
    methyl butyrate 911.37

    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

Botanical

Name CAS Botanical Proportion
Celery plant 8015-90-5 Apium graveolens L. var. dulce, fam. Apiaceae (Umbelliferae) 0.01%