2-Methyloctane

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  • Identifiers

    CAS number
    3221-61-2

    Molecular formula
    C9H20

    SMILES
    CCCCCCC(C)C

    Safety labels

    Flammable
    Flammable

    Health Hazard
    Health

    Retention indicies (RI)

    • Carbowax: 858.0

  • Odor profile

    Sweet 55.63%
    Gassy 45.26%
    Ethereal 31.56%
    Fresh 30.46%
    Citrus 27.32%
    Waxy 24.28%
    Herbal 23.21%
    Oily 22.25%
    Fishy 19.98%
    Musty 19.29%

    Scent© AI

  • Properties

    XLogP3-AA
    4.8

    Molecular weight
    128.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -80.1 °C

    Boiling point

    • 143.20 °C. @ 760.00 mm Hg

    Flash point est.
    30.78 ˚C

  • Synonyms

    • 2-METHYLOCTANE
    • 3221-61-2
    • Isononane
    • Octane, 2-methyl-
    • Heptane, dimethyl-
    • 2-methyl-octane
    • 2-Methyl octane
    • DIMETHYLHEPTANE
    • 34464-40-9
    • MFCD00027307
    • AV5KXW7I9L
    • 30498-66-9
    • NSC-23695
    • Isononane (8CI,9CI)
    • UNII-AV5KXW7I9L
    • 2-METHYLOCTANE, 99%
    • Dimethyl-Heptane
    • EINECS 221-748-6
    • EINECS 252-053-6
    • EINECS 271-364-8
    • NSC 23695
    • METHYLOCTANE, 2-
    • 2-Methyloctane; NSC 23695
    • DTXSID30863125
    • NSC23695
    • Octane, 2-methyl- (8CI)(9CI)
    • 2-Methyloctane, >=99.0% (GC)
    • AKOS024319139
    • LS-13718
    • DB-048181
    • DB-303407
    • M0308
    • NS00046346
    • D91311
    • Q2813823

  • Applications

    2‑Methyloctane (CAS 3221‑61‑2) is a nonpolar branched hydrocarbon used as a solvent/diluent for hydrophobic systems, as a reference and calibration compound in gas chromatography to establish Kovats retention indices and to calibrate FID response across the alkane series, and as a surrogate component in fuel formulation and combustion studies to probe the impact of chain branching on octane rating and oxidation pathways; it is also employed as a model compound in kinetics, mass‑transfer, and phase‑equilibrium investigations and in environmental fate tests (sorption, volatilization, biodegradation), as well as a substrate/probe in developing selective C–H functionalization methods or screening catalyst selectivity without introducing confounding polar functionality.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2894.59
    methanol 1390.65
    isopropanol 3507.99
    water 0.03
    ethyl acetate 4871.38
    n-propanol 3395.37
    acetone 4328.74
    n-butanol 5107.14
    acetonitrile 1870.98
    DMF 1753.29
    toluene 3460.18
    isobutanol 3082.25
    1,4-dioxane 7105.27
    methyl acetate 2643.11
    THF 13789.06
    2-butanone 4719.32
    n-pentanol 3489.82
    sec-butanol 4373.3
    n-hexane 13900.33
    ethylene glycol 136.12
    NMP 1830.75
    cyclohexane 12763.6
    DMSO 2246.7
    n-butyl acetate 14321.56
    n-octanol 2666.16
    chloroform 6929.83
    n-propyl acetate 4029.9
    acetic acid 981.5
    dichloromethane 5264.14
    cyclohexanone 7071.89
    propylene glycol 398.34
    isopropyl acetate 4223.31
    DMAc 1462.65
    2-ethoxyethanol 1905.03
    isopentanol 5245.42
    n-heptane 16959.38
    ethyl formate 1597.67
    1,2-dichloroethane 4632.84
    n-hexanol 10383.18
    2-methoxyethanol 2503.18
    isobutyl acetate 2908.76
    tetrachloromethane 2385.39
    n-pentyl acetate 3664.83
    transcutol 6766.83
    n-heptanol 2938.06
    ethylbenzene 1991.94
    MIBK 4076.85
    2-propoxyethanol 6272.81
    tert-butanol 6401.63
    MTBE 11828.97
    2-butoxyethanol 2686.91
    propionic acid 1359.39
    o-xylene 1707.34
    formic acid 85.87
    diethyl ether 11954.39
    m-xylene 2097.62
    p-xylene 2265.65
    chlorobenzene 2562.69
    dimethyl carbonate 422.45
    n-octane 3029.45
    formamide 135.79
    cyclopentanone 5295.57
    2-pentanone 5615.21
    anisole 2152.02
    cyclopentyl methyl ether 8458.43
    gamma-butyrolactone 3535.14
    1-methoxy-2-propanol 2701.98
    pyridine 4520.5
    3-pentanone 3677.66
    furfural 1989.54
    n-dodecane 1157.77
    diethylene glycol 1318.25
    diisopropyl ether 5489.74
    tert-amyl alcohol 5757.51
    acetylacetone 2959.66
    n-hexadecane 1370.19
    acetophenone 1251.89
    methyl propionate 2257.7
    isopentyl acetate 10478.86
    trichloroethylene 4923.29
    n-nonanol 2480.95
    cyclohexanol 5181.6
    benzyl alcohol 1043.66
    2-ethylhexanol 10218.6
    isooctanol 2664.51
    dipropyl ether 22008.5
    1,2-dichlorobenzene 1914.91
    ethyl lactate 712.97
    propylene carbonate 2165.37
    n-methylformamide 654.35
    2-pentanol 4778.68
    n-pentane 7595.8
    1-propoxy-2-propanol 8003.08
    1-methoxy-2-propyl acetate 4672.01
    2-(2-methoxypropoxy) propanol 1589.18
    mesitylene 1607.76
    ε-caprolactone 4777.76
    p-cymene 2723.65
    epichlorohydrin 4688.01
    1,1,1-trichloroethane 5942.61
    2-aminoethanol 486.68
    morpholine-4-carbaldehyde 2160.2
    sulfolane 3051.81
    2,2,4-trimethylpentane 2475.79
    2-methyltetrahydrofuran 13038.02
    n-hexyl acetate 4385.23
    isooctane 2315.06
    2-(2-butoxyethoxy)ethanol 2660.52
    sec-butyl acetate 3164.45
    tert-butyl acetate 4970.44
    decalin 3206.13
    glycerin 362.73
    diglyme 4862.06
    acrylic acid 658.44
    isopropyl myristate 2001.08
    n-butyric acid 4068.59
    acetyl acetate 1843.4
    di(2-ethylhexyl) phthalate 822.49
    ethyl propionate 3080.43
    nitromethane 1222.65
    1,2-diethoxyethane 8446.91
    benzonitrile 1825.57
    trioctyl phosphate 937.06
    1-bromopropane 8970.92
    gamma-valerolactone 4512.63
    n-decanol 1856.05
    triethyl phosphate 1685.34
    4-methyl-2-pentanol 3165.45
    propionitrile 3173.55
    vinylene carbonate 1332.05
    1,1,2-trichlorotrifluoroethane 1866.14
    DMS 1056.62
    cumene 1348.22
    2-octanol 2266.14
    2-hexanone 5554.36
    octyl acetate 1998.15
    limonene 6649.16
    1,2-dimethoxyethane 6262.86
    ethyl orthosilicate 2278.72
    tributyl phosphate 1245.62
    diacetone alcohol 2836.12
    N,N-dimethylaniline 1354.48
    acrylonitrile 1892.94
    aniline 2192.93
    1,3-propanediol 1160.6
    bromobenzene 3143.42
    dibromomethane 5857.27
    1,1,2,2-tetrachloroethane 4936.41
    2-methyl-cyclohexyl acetate 3858.62
    tetrabutyl urea 1473.39
    diisobutyl methanol 5257.24
    2-phenylethanol 2319.14
    styrene 2320.03
    dioctyl adipate 1688.57
    dimethyl sulfate 450.11
    ethyl butyrate 8025.91
    methyl lactate 514.34
    butyl lactate 1606.36
    diethyl carbonate 3180.88
    propanediol butyl ether 1287.89
    triethyl orthoformate 5543.8
    p-tert-butyltoluene 2841.75
    methyl 4-tert-butylbenzoate 1219.01
    morpholine 8281.61
    tert-butylamine 7391.71
    n-dodecanol 1500.69
    dimethoxymethane 2294.59
    ethylene carbonate 1684.33
    cyrene 741.18
    2-ethoxyethyl acetate 2538.04
    2-ethylhexyl acetate 9326.37
    1,2,4-trichlorobenzene 1852.12
    4-methylpyridine 4590.03
    dibutyl ether 10623.64
    2,6-dimethyl-4-heptanol 5257.24
    DEF 3807.82
    dimethyl isosorbide 2514.77
    tetrachloroethylene 3257.88
    eugenol 907.44
    triacetin 1489.11
    span 80 2067.37
    1,4-butanediol 392.26
    1,1-dichloroethane 5739.68
    2-methyl-1-pentanol 3628.0
    methyl formate 441.11
    2-methyl-1-butanol 4268.64
    n-decane 2471.8
    butyronitrile 5452.82
    3,7-dimethyl-1-octanol 3835.14
    1-chlorooctane 4017.37
    1-chlorotetradecane 1438.23
    n-nonane 3020.21
    undecane 1581.55
    tert-butylcyclohexane 2957.04
    cyclooctane 4447.06
    cyclopentanol 3842.14
    tetrahydropyran 16410.56
    tert-amyl methyl ether 7473.52
    2,5,8-trioxanonane 2338.03
    1-hexene 16136.42
    2-isopropoxyethanol 1935.7
    2,2,2-trifluoroethanol 167.4
    methyl butyrate 4199.87

    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
St. John's wort (Italy) 1a oil 84082-80-4 Hypericum perforatum L., fam. Guttiferea (Hypericaceae) 16.4%
St. John's wort (Italy) 1b headspace 84082-80-4 Hypericum perforatum L., fam. Guttiferea (Hypericaceae) 64.2%
St. John's wort (Yugoslavia) 84082-80-4 Hypericum perforatum L., fam. Guttiferae (Hypericaceae) 13.1%
Ferula elaeochytris fruit Ferula elaeochytris Korovin, fam. Apiaceae (Umbelliferae) 1.5%