Methylcyclohexane

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  • Identifiers

    CAS number
    108-87-2

    Molecular formula
    C7H14

    SMILES
    CC1CCCCC1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • Carbowax: 788.0

  • Odor profile

    Sweet 50.18%
    Musk 39.29%
    Dry 35.96%
    Citrus 33.89%
    Woody 33.79%
    Amber 32.2%
    Gassy 24.97%
    Animal 22.6%
    Clean 20.62%
    Powdery 19.67%

    Scent© AI

    Odor threshold

    • Odor Threshold Low: 500.0 [mmHg]. Odor threshold from CHEMINFO
    • 630 ug/l

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    9.8 (weak base)

    Molecular weight
    98.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -194.8 °F (USCG, 1999)
    • -126.6 °C
    • -126.7 °C
    • -196 °F

    Boiling point

    • 213.8 °F at 760 mmHg (USCG, 1999)
    • 100.9 °C @ 760 MM HG
    • 101 °C
    • 214 °F

    Flash point est.
    -3.13 ˚C

    Flash point expt.

    • 25 °F (USCG, 1999)
    • -4 °C
    • 25 °F (-4 °C)(Closed cup)
    • -6 °C o.c.
    • 25 °F

    Solubility expt.

    • Insoluble (NIOSH, 2024)
    • SOL IN ALCOHOL, ETHER, ACETONE, BENZENE
    • MISCIBLE WITH PETROLEUM ETHER, CARBON TETRACHLORIDE
    • 14.0 mg/l at 20 °C /water/
    • water solubility = 14.0 mg/l @ 25 °C
    • Solubility in water: none
    • Insoluble

  • Synonyms

    • METHYLCYCLOHEXANE
    • 108-87-2
    • Hexahydrotoluene
    • Cyclohexane, methyl-
    • Cyclohexylmethane
    • Toluene hexahydride
    • Hexahydroxytoluene
    • Sextone B
    • Toluene, hexahydro-
    • methyl cyclohexane
    • Metylocykloheksan
    • methyl-cyclohexane
    • HSDB 98
    • NSC 9391
    • UNII-H5WXT3SV31
    • EINECS 203-624-3
    • H5WXT3SV31
    • DTXSID0047749
    • AI3-18132
    • NSC-9391
    • DTXCID4027733
    • CHEBI:165745
    • EC 203-624-3
    • Metylocykloheksan [Polish]
    • METHYLCYCLOHEXANE (USP-RS)
    • METHYLCYCLOHEXANE [USP-RS]
    • UN2296
    • MFCD00001497
    • methycyclohexane
    • 1-methylcyclohexane
    • 2-methylcyclohexane
    • MCHX
    • Methylcyclohexane, 99%
    • TOLUENE, HEXAHYDRO
    • WLN: L6TJ A1
    • METHYLCYCLOHEXANE [MI]
    • METHYLCYCLOHEXANE [HSDB]
    • NSC9391
    • Tox21_303867
    • LMFA11000660
    • Methylcyclohexane, analytical standard
    • Methylcyclohexane, anhydrous, >=99%
    • AKOS015842776
    • UN 2296
    • Methylcyclohexane, ReagentPlus(R), 99%
    • NCGC00357267-01
    • CAS-108-87-2
    • FM143933
    • M0190
    • M0244
    • M0627
    • NS00002209
    • Methylcyclohexane 1000 microg/mL in Methanol
    • Methylcyclohexane [UN2296] [Flammable liquid]
    • Methylcyclohexane 100 microg/mL in Acetonitrile
    • Methylcyclohexane, spectrophotometric grade, 99%
    • A801936
    • Q419330
    • InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H
    • Methylcyclohexane, purum, absolute, over molecular sieve (H2O <=0.005%), >=98.0% (GC)
    • 203-624-3

  • Applications

    Methylcyclohexane (CAS 108-87-2) is a nonpolar cycloalkane of medium volatility used broadly as a solvent in organic synthesis and process chemistry, a diluent for adhesives, coatings, varnishes and inks, for metal degreasing and precision cleaning, for extraction and deoiling of waxes/paraffins, and as a carrier solvent in electronics chemicals and pressure‑sensitive adhesive systems; it is also employed in reference and surrogate fuel blends for gasoline/jet to represent cycloalkane content, as a chromatography solvent and system suitability standard, as a liquid organic hydrogen carrier (LOHC) paired with toluene via reversible hydrogenation/dehydrogenation, and as a model compound in studies of hydrocracking, catalytic reforming, dehydrogenation to toluene, and reaction kinetics; additionally it serves as a viscosity modifier and hydrophobic medium in polymer, resin, and pharmaceutical manufacturing where stable, well-characterized physical properties support thermodynamic correlations and calibration.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 615.99
    methanol 347.89
    isopropanol 501.38
    water 0.04
    ethyl acetate 1687.95
    n-propanol 664.38
    acetone 809.15
    n-butanol 891.5
    acetonitrile 529.27
    DMF 317.43
    toluene 989.96
    isobutanol 431.49
    1,4-dioxane 1794.63
    methyl acetate 753.49
    THF 3511.24
    2-butanone 1051.13
    n-pentanol 520.53
    sec-butanol 624.57
    n-hexane 1219.42
    ethylene glycol 30.35
    NMP 501.41
    cyclohexane 1502.18
    DMSO 473.86
    n-butyl acetate 4470.22
    n-octanol 404.98
    chloroform 3006.78
    n-propyl acetate 944.13
    acetic acid 280.85
    dichloromethane 2456.03
    cyclohexanone 1460.0
    propylene glycol 79.08
    isopropyl acetate 1155.45
    DMAc 292.99
    2-ethoxyethanol 390.85
    isopentanol 725.92
    n-heptane 2180.79
    ethyl formate 484.76
    1,2-dichloroethane 1580.84
    n-hexanol 1715.49
    2-methoxyethanol 587.44
    isobutyl acetate 595.65
    tetrachloromethane 746.33
    n-pentyl acetate 936.79
    transcutol 2229.6
    n-heptanol 459.96
    ethylbenzene 400.72
    MIBK 748.4
    2-propoxyethanol 1473.17
    tert-butanol 692.28
    MTBE 1386.29
    2-butoxyethanol 570.11
    propionic acid 350.4
    o-xylene 417.13
    formic acid 32.79
    diethyl ether 2758.37
    m-xylene 521.66
    p-xylene 415.02
    chlorobenzene 896.2
    dimethyl carbonate 133.78
    n-octane 429.6
    formamide 51.99
    cyclopentanone 1467.5
    2-pentanone 1266.5
    anisole 550.8
    cyclopentyl methyl ether 1797.42
    gamma-butyrolactone 1165.77
    1-methoxy-2-propanol 563.78
    pyridine 1426.83
    3-pentanone 914.69
    furfural 781.81
    n-dodecane 176.8
    diethylene glycol 387.19
    diisopropyl ether 900.68
    tert-amyl alcohol 633.18
    acetylacetone 872.72
    n-hexadecane 203.95
    acetophenone 342.02
    methyl propionate 689.15
    isopentyl acetate 2608.0
    trichloroethylene 2022.5
    n-nonanol 404.98
    cyclohexanol 829.27
    benzyl alcohol 261.46
    2-ethylhexanol 1644.83
    isooctanol 371.27
    dipropyl ether 4409.84
    1,2-dichlorobenzene 675.66
    ethyl lactate 172.8
    propylene carbonate 757.57
    n-methylformamide 172.22
    2-pentanol 718.73
    n-pentane 980.45
    1-propoxy-2-propanol 1816.96
    1-methoxy-2-propyl acetate 1630.64
    2-(2-methoxypropoxy) propanol 451.07
    mesitylene 330.8
    ε-caprolactone 1282.53
    p-cymene 593.71
    epichlorohydrin 1543.64
    1,1,1-trichloroethane 1760.81
    2-aminoethanol 112.7
    morpholine-4-carbaldehyde 607.46
    sulfolane 847.97
    2,2,4-trimethylpentane 247.31
    2-methyltetrahydrofuran 2765.35
    n-hexyl acetate 944.71
    isooctane 257.78
    2-(2-butoxyethoxy)ethanol 733.13
    sec-butyl acetate 712.09
    tert-butyl acetate 1095.7
    decalin 358.65
    glycerin 84.66
    diglyme 1348.4
    acrylic acid 177.67
    isopropyl myristate 502.36
    n-butyric acid 986.09
    acetyl acetate 747.28
    di(2-ethylhexyl) phthalate 213.1
    ethyl propionate 819.75
    nitromethane 379.99
    1,2-diethoxyethane 3015.35
    benzonitrile 558.91
    trioctyl phosphate 204.22
    1-bromopropane 2338.88
    gamma-valerolactone 1209.41
    n-decanol 318.5
    triethyl phosphate 480.25
    4-methyl-2-pentanol 409.12
    propionitrile 798.35
    vinylene carbonate 507.65
    1,1,2-trichlorotrifluoroethane 536.66
    DMS 382.0
    cumene 234.0
    2-octanol 319.52
    2-hexanone 1012.73
    octyl acetate 522.81
    limonene 1215.92
    1,2-dimethoxyethane 1196.15
    ethyl orthosilicate 584.3
    tributyl phosphate 331.17
    diacetone alcohol 560.99
    N,N-dimethylaniline 266.76
    acrylonitrile 524.97
    aniline 606.24
    1,3-propanediol 256.09
    bromobenzene 1113.95
    dibromomethane 2246.65
    1,1,2,2-tetrachloroethane 1699.86
    2-methyl-cyclohexyl acetate 961.99
    tetrabutyl urea 347.46
    diisobutyl methanol 853.35
    2-phenylethanol 666.53
    styrene 515.64
    dioctyl adipate 449.14
    dimethyl sulfate 127.21
    ethyl butyrate 2460.57
    methyl lactate 144.86
    butyl lactate 378.82
    diethyl carbonate 1041.14
    propanediol butyl ether 279.45
    triethyl orthoformate 1482.76
    p-tert-butyltoluene 557.85
    methyl 4-tert-butylbenzoate 298.99
    morpholine 1825.56
    tert-butylamine 705.32
    n-dodecanol 271.56
    dimethoxymethane 575.15
    ethylene carbonate 543.4
    cyrene 193.18
    2-ethoxyethyl acetate 869.07
    2-ethylhexyl acetate 2384.68
    1,2,4-trichlorobenzene 664.42
    4-methylpyridine 1193.49
    dibutyl ether 2138.95
    2,6-dimethyl-4-heptanol 853.35
    DEF 894.98
    dimethyl isosorbide 842.39
    tetrachloroethylene 1078.74
    eugenol 246.47
    triacetin 447.3
    span 80 499.65
    1,4-butanediol 69.52
    1,1-dichloroethane 1672.74
    2-methyl-1-pentanol 475.85
    methyl formate 129.87
    2-methyl-1-butanol 636.22
    n-decane 352.24
    butyronitrile 1231.95
    3,7-dimethyl-1-octanol 636.5
    1-chlorooctane 685.9
    1-chlorotetradecane 271.97
    n-nonane 416.2
    undecane 230.71
    tert-butylcyclohexane 307.22
    cyclooctane 603.74
    cyclopentanol 672.2
    tetrahydropyran 3237.51
    tert-amyl methyl ether 989.47
    2,5,8-trioxanonane 758.77
    1-hexene 1807.92
    2-isopropoxyethanol 356.03
    2,2,2-trifluoroethanol 58.36
    methyl butyrate 938.5

    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
Cassie absolute (blossom) 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.11%
Patchouli (China) 3b rhizome 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 0.04%