2-Methylpentane

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  • Identifiers

    CAS number
    107-83-5

    Molecular formula
    C6H14

    SMILES
    CCCC(C)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Ethereal 53.2%
    Sweet 49.66%
    Gassy 41.21%
    Fresh 38.35%
    Solvent 34.01%
    Camphoreous 28.93%
    Pungent 27.69%
    Fruity 27.66%
    Musty 26.34%
    Fermented 25.75%

    Scent© AI

    Odor threshold

    • [Hawley] Odor threshold low = 0.2886 mg/m3
    • Odor low: 0.2886 mg/cu m; Odor high: 0.2886 mg/cu m

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    10.22 (weak base)

    Molecular weight
    86.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -244.6 °F (USCG, 1999)
    • -153.6 °C
    • -153 °C
    • -245 to -148 °F

    Boiling point

    • 140.5 °F at 760 mmHg (USCG, 1999)
    • 60.21 °C
    • 60 °C
    • 122-145 °F

    Flash point est.
    -30.73 ˚C

    Flash point expt.

    • -20 °F (USCG, 1999)
    • -23 °C
    • <20 °F (<-7 °C) (Closed cup)
    • -32 °C c.c.
    • -54 to 19 °F

    Solubility expt.

    • In water, 14 mg/L
    • Soluble in ethanol, diethyl ether; miscible in acetone, benzene, chloroform
    • Solubility in water: none

  • Synonyms

    • 2-METHYLPENTANE
    • Isohexane
    • 107-83-5
    • Pentane, 2-methyl-
    • 73513-42-5
    • 2-Methyl pentane
    • Hexanes
    • 1,1-Dimethylbutane
    • 2-Methyl-pentane
    • Dimethylpropylmethane
    • Methyl pentane
    • SOLVENT DEGREASER
    • HSDB 1125
    • UNII-49IB0U6MLD
    • EINECS 203-523-4
    • 49IB0U6MLD
    • NSC 66496
    • DTXSID4029143
    • AI3-28851
    • NSC-66496
    • KYOWASOL C 600M
    • KYOWAZOL C 600
    • DTXCID509143
    • 2-METHYLPENTANE [HSDB]
    • 43133-95-5
    • CHEBI:88374
    • (CH3)2CH(CH2)2CH3
    • iso-hexane
    • 2-Methylpentane, analytical standard
    • MFCD02179311
    • Pentane, methyl-
    • i-hexane
    • Pentane, 2methyl
    • 1,1Dimethylbutane
    • MFCD00009406
    • 2-Methylpentane, 5.0%
    • 2-Methylpentane, >=99%
    • Hexanes, Environmental Grade
    • Hexanes, (60% n-hexane)
    • CHEMBL30909
    • DTXSID20175284
    • NSC66496
    • Tox21_200470
    • WLN: 3Y1 & 1
    • 2-Methylpentane, >=95.0% (GC)
    • AKOS015907782
    • NCGC00248641-01
    • NCGC00258024-01
    • CAS-107-83-5
    • M0382
    • NS00005206
    • A801767
    • Q209445
    • ASTM Method D5191 Vapor Pressure - 46.7 kPa (6.77 psi)
    • Isohexane, mixture of isomeric branched chain hexanes, < 5% n-hexane
    • 203-523-4

  • Applications

    2-Methylpentane (isohexane), CAS 107-83-5, is a branched C6 hydrocarbon used primarily as a nonpolar solvent in laboratories and industry and as a major constituent of commercial “hexanes”; it is valuable for column chromatography, TLC, and GC sample preparation owing to its moderate volatility and chemical inertness; it serves in the extraction of oils, waxes, resins, natural flavors, and lipids, and in removing hydrophobic impurities from biological and food matrices; it is used as a reaction medium for organic synthesis, organometallic work, and Ziegler–Natta polymerization studies of polyolefins; it functions as a diluent and nonpolar cleaner in polymer, adhesive, and ink manufacturing; it is a gasoline blending component that helps tune vapor pressure and combustion behavior; it is employed as a model compound in combustion kinetics, oxidation, catalytic cracking, and isomerization research to benchmark catalyst activity and selectivity; in quality control it can act as a standard or physical reference for boiling-point calibration, distillation performance checks, and GC retention confirmation; additionally it appears as an inert agent in drying, dehydration, or washing of moisture-sensitive organic precipitates; due to its high flammability and volatility, careful storage and handling are required.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1325.83
    methanol 820.18
    isopropanol 1101.6
    water 0.09
    ethyl acetate 1311.86
    n-propanol 1246.76
    acetone 1073.43
    n-butanol 1831.03
    acetonitrile 617.06
    DMF 438.89
    toluene 721.14
    isobutanol 964.15
    1,4-dioxane 1813.13
    methyl acetate 774.97
    THF 4039.8
    2-butanone 1203.37
    n-pentanol 1016.34
    sec-butanol 1291.08
    n-hexane 2856.44
    ethylene glycol 73.48
    NMP 779.12
    cyclohexane 2561.23
    DMSO 584.95
    n-butyl acetate 4091.29
    n-octanol 963.95
    chloroform 2007.38
    n-propyl acetate 972.76
    acetic acid 546.89
    dichloromethane 1570.51
    cyclohexanone 1989.57
    propylene glycol 166.41
    isopropyl acetate 935.64
    DMAc 398.83
    2-ethoxyethanol 593.63
    isopentanol 1499.38
    n-heptane 4562.82
    ethyl formate 574.15
    1,2-dichloroethane 1061.77
    n-hexanol 3665.61
    2-methoxyethanol 943.14
    isobutyl acetate 668.34
    tetrachloromethane 734.35
    n-pentyl acetate 1025.84
    transcutol 2005.82
    n-heptanol 1058.56
    ethylbenzene 392.1
    MIBK 839.02
    2-propoxyethanol 2344.63
    tert-butanol 1596.53
    MTBE 2115.1
    2-butoxyethanol 987.48
    propionic acid 557.7
    o-xylene 406.37
    formic acid 74.37
    diethyl ether 2819.32
    m-xylene 463.81
    p-xylene 467.43
    chlorobenzene 640.57
    dimethyl carbonate 118.69
    n-octane 843.2
    formamide 76.64
    cyclopentanone 1644.7
    2-pentanone 1382.23
    anisole 453.82
    cyclopentyl methyl ether 2218.02
    gamma-butyrolactone 1198.24
    1-methoxy-2-propanol 783.59
    pyridine 999.51
    3-pentanone 930.42
    furfural 683.39
    n-dodecane 362.76
    diethylene glycol 597.66
    diisopropyl ether 1113.08
    tert-amyl alcohol 1486.72
    acetylacetone 713.22
    n-hexadecane 408.47
    acetophenone 311.91
    methyl propionate 614.98
    isopentyl acetate 2627.0
    trichloroethylene 1202.16
    n-nonanol 882.25
    cyclohexanol 1644.27
    benzyl alcohol 278.55
    2-ethylhexanol 3112.21
    isooctanol 845.67
    dipropyl ether 4624.47
    1,2-dichlorobenzene 492.0
    ethyl lactate 221.1
    propylene carbonate 769.88
    n-methylformamide 249.26
    2-pentanol 1380.72
    n-pentane 1914.91
    1-propoxy-2-propanol 2720.9
    1-methoxy-2-propyl acetate 1406.58
    2-(2-methoxypropoxy) propanol 592.36
    mesitylene 337.23
    ε-caprolactone 1503.53
    p-cymene 726.98
    epichlorohydrin 1266.67
    1,1,1-trichloroethane 1388.97
    2-aminoethanol 239.59
    morpholine-4-carbaldehyde 709.9
    sulfolane 1078.72
    2,2,4-trimethylpentane 606.53
    2-methyltetrahydrofuran 3572.69
    n-hexyl acetate 1307.99
    isooctane 521.16
    2-(2-butoxyethoxy)ethanol 933.13
    sec-butyl acetate 709.77
    tert-butyl acetate 1083.16
    decalin 672.15
    glycerin 163.38
    diglyme 1432.57
    acrylic acid 275.78
    isopropyl myristate 622.1
    n-butyric acid 1370.88
    acetyl acetate 531.09
    di(2-ethylhexyl) phthalate 309.96
    ethyl propionate 713.75
    nitromethane 484.87
    1,2-diethoxyethane 2174.83
    benzonitrile 483.88
    trioctyl phosphate 346.01
    1-bromopropane 2058.78
    gamma-valerolactone 1333.03
    n-decanol 674.25
    triethyl phosphate 474.6
    4-methyl-2-pentanol 773.87
    propionitrile 836.62
    vinylene carbonate 449.13
    1,1,2-trichlorotrifluoroethane 575.78
    DMS 369.75
    cumene 287.52
    2-octanol 742.73
    2-hexanone 1210.4
    octyl acetate 702.61
    limonene 1798.87
    1,2-dimethoxyethane 1346.27
    ethyl orthosilicate 604.13
    tributyl phosphate 449.0
    diacetone alcohol 765.24
    N,N-dimethylaniline 292.56
    acrylonitrile 508.35
    aniline 558.88
    1,3-propanediol 512.52
    bromobenzene 715.37
    dibromomethane 1678.21
    1,1,2,2-tetrachloroethane 1129.08
    2-methyl-cyclohexyl acetate 1164.83
    tetrabutyl urea 497.19
    diisobutyl methanol 1431.52
    2-phenylethanol 743.24
    styrene 444.3
    dioctyl adipate 550.7
    dimethyl sulfate 117.29
    ethyl butyrate 2103.8
    methyl lactate 167.47
    butyl lactate 565.84
    diethyl carbonate 817.86
    propanediol butyl ether 539.1
    triethyl orthoformate 1420.64
    p-tert-butyltoluene 730.29
    methyl 4-tert-butylbenzoate 395.81
    morpholine 2086.0
    tert-butylamine 1573.04
    n-dodecanol 546.85
    dimethoxymethane 553.6
    ethylene carbonate 523.49
    cyrene 281.81
    2-ethoxyethyl acetate 801.84
    2-ethylhexyl acetate 2516.37
    1,2,4-trichlorobenzene 508.21
    4-methylpyridine 1020.61
    dibutyl ether 2501.98
    2,6-dimethyl-4-heptanol 1431.52
    DEF 958.12
    dimethyl isosorbide 943.9
    tetrachloroethylene 831.6
    eugenol 347.29
    triacetin 501.72
    span 80 802.65
    1,4-butanediol 165.22
    1,1-dichloroethane 1350.34
    2-methyl-1-pentanol 974.95
    methyl formate 176.13
    2-methyl-1-butanol 1349.8
    n-decane 705.81
    butyronitrile 1516.57
    3,7-dimethyl-1-octanol 1221.23
    1-chlorooctane 1137.73
    1-chlorotetradecane 447.77
    n-nonane 853.99
    undecane 480.74
    tert-butylcyclohexane 683.43
    cyclooctane 1036.77
    cyclopentanol 1309.27
    tetrahydropyran 3781.45
    tert-amyl methyl ether 1599.07
    2,5,8-trioxanonane 811.42
    1-hexene 3185.92
    2-isopropoxyethanol 525.22
    2,2,2-trifluoroethanol 96.63
    methyl butyrate 964.13

    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) 0.1%