3-Methylpentane

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  • Identifiers

    CAS number
    96-14-0

    Molecular formula
    C6H14

    SMILES
    CCC(C)CC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Ethereal 51.26%
    Gassy 47.43%
    Sweet 41.31%
    Fresh 36.7%
    Solvent 29.7%
    Camphoreous 24.72%
    Musty 24.63%
    Pungent 22.54%
    Fruity 19.83%
    Herbal 19.47%

    Scent© AI

  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    86.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -162.9 °C
    • -118 °C
    • -245 to -148 °F

    Boiling point

    • 63.271 °C
    • 63.3 °C
    • 572 °F

    Flash point est.
    -28.8 ˚C

    Flash point expt.

    • -6.6 °C
    • <20 °F (< -7 °C) (Closed cup)
    • -54 to 19 °F

    Solubility expt.

    • Sol in ethanol, carbon tetrachloride; miscible in ether, acetone, benzene, heptane
    • In water, 17.9 mg/L at 25 °C
    • Solubility in water: none

  • Synonyms

    • 3-METHYLPENTANE
    • 96-14-0
    • Pentane, 3-methyl-
    • 3-Methyl-pentane
    • Diethylmethylmethane
    • 3-methyl pentane
    • UNII-XD8O3ML76T
    • XD8O3ML76T
    • CHEBI:88373
    • HSDB 5300
    • EINECS 202-481-4
    • NSC 66497
    • NSC-66497
    • 1,2-DIMETHYLBUTENE
    • AI3-28852
    • (C2H5)2CHCH3
    • DTXSID8052647
    • 3-methylpentan
    • Pentane, 3-methyl-; 3-Methylpentane; NSC 66497; UN 1208
    • Pentane, 3methyl
    • MFCD00009342
    • 3-Methylpentane, >=99%
    • CHEMBL357767
    • DTXCID9031220
    • NSC66497
    • 3-Methylpentane, analytical standard
    • AKOS015841880
    • DB-057623
    • M0383
    • NS00004041
    • Q223107
    • 202-481-4

  • Applications

    3-Methylpentane (CAS 96-14-0) is a branched C6 hydrocarbon used as a nonpolar solvent in laboratories and certain controlled industrial processes (dissolving resins, waxes and oils; serving as a diluent in adhesive and coating formulations), as a calibration standard and retention-index marker in gas chromatography to assess, calibrate, and optimize separation of C6 isomers, as a model compound in catalysis and refining research (paraffin isomerization, cracking, dehydrogenation; combustion mechanisms and reaction kinetics), in fuel research and gasoline blending studies to probe the effects of branching on octane, volatility, and emissions, and in the measurement and curation of thermodynamic and transport properties (vapor-liquid equilibria, Henry's constants, viscosity, thermal conductivity) and in the development of hydrocarbon analytical methods; its use is typically at research or specialized scale due to its volatility, flammability, and VOC characteristics.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 277.52
    methanol 161.8
    isopropanol 241.68
    water 0.03
    ethyl acetate 569.59
    n-propanol 322.16
    acetone 260.81
    n-butanol 464.35
    acetonitrile 217.83
    DMF 132.7
    toluene 394.4
    isobutanol 237.75
    1,4-dioxane 793.06
    methyl acetate 312.22
    THF 1549.49
    2-butanone 446.49
    n-pentanol 307.88
    sec-butanol 374.85
    n-hexane 871.4
    ethylene glycol 14.49
    NMP 305.5
    cyclohexane 894.59
    DMSO 192.78
    n-butyl acetate 2000.76
    n-octanol 285.28
    chloroform 1309.62
    n-propyl acetate 441.17
    acetic acid 134.97
    dichloromethane 1023.15
    cyclohexanone 751.64
    propylene glycol 37.87
    isopropyl acetate 431.22
    DMAc 160.35
    2-ethoxyethanol 210.87
    isopentanol 411.06
    n-heptane 1562.7
    ethyl formate 209.47
    1,2-dichloroethane 648.62
    n-hexanol 1068.98
    2-methoxyethanol 256.24
    isobutyl acetate 312.11
    tetrachloromethane 437.08
    n-pentyl acetate 571.39
    transcutol 1122.81
    n-heptanol 338.76
    ethylbenzene 222.55
    MIBK 330.23
    2-propoxyethanol 760.85
    tert-butanol 388.68
    MTBE 793.86
    2-butoxyethanol 360.23
    propionic acid 172.37
    o-xylene 220.59
    formic acid 17.81
    diethyl ether 1140.75
    m-xylene 228.47
    p-xylene 257.28
    chlorobenzene 415.34
    dimethyl carbonate 48.14
    n-octane 325.2
    formamide 24.09
    cyclopentanone 661.45
    2-pentanone 484.82
    anisole 274.6
    cyclopentyl methyl ether 852.31
    gamma-butyrolactone 513.59
    1-methoxy-2-propanol 252.68
    pyridine 607.64
    3-pentanone 392.05
    furfural 384.33
    n-dodecane 133.78
    diethylene glycol 189.85
    diisopropyl ether 434.27
    tert-amyl alcohol 484.27
    acetylacetone 313.93
    n-hexadecane 151.21
    acetophenone 200.0
    methyl propionate 258.8
    isopentyl acetate 1386.15
    trichloroethylene 846.53
    n-nonanol 284.9
    cyclohexanol 508.25
    benzyl alcohol 140.42
    2-ethylhexanol 1193.53
    isooctanol 295.13
    dipropyl ether 2086.84
    1,2-dichlorobenzene 372.19
    ethyl lactate 99.59
    propylene carbonate 370.35
    n-methylformamide 69.43
    2-pentanol 408.61
    n-pentane 630.41
    1-propoxy-2-propanol 969.14
    1-methoxy-2-propyl acetate 696.61
    2-(2-methoxypropoxy) propanol 299.52
    mesitylene 168.1
    ε-caprolactone 709.92
    p-cymene 390.67
    epichlorohydrin 673.71
    1,1,1-trichloroethane 806.23
    2-aminoethanol 55.15
    morpholine-4-carbaldehyde 319.92
    sulfolane 466.62
    2,2,4-trimethylpentane 214.91
    2-methyltetrahydrofuran 1455.65
    n-hexyl acetate 603.58
    isooctane 183.41
    2-(2-butoxyethoxy)ethanol 453.72
    sec-butyl acetate 364.78
    tert-butyl acetate 493.61
    decalin 290.27
    glycerin 43.22
    diglyme 746.65
    acrylic acid 88.61
    isopropyl myristate 309.48
    n-butyric acid 451.26
    acetyl acetate 276.15
    di(2-ethylhexyl) phthalate 158.85
    ethyl propionate 373.05
    nitromethane 151.79
    1,2-diethoxyethane 1303.3
    benzonitrile 288.13
    trioctyl phosphate 150.91
    1-bromopropane 1091.74
    gamma-valerolactone 574.05
    n-decanol 224.68
    triethyl phosphate 324.42
    4-methyl-2-pentanol 250.44
    propionitrile 341.54
    vinylene carbonate 233.85
    1,1,2-trichlorotrifluoroethane 268.85
    DMS 201.18
    cumene 161.36
    2-octanol 251.41
    2-hexanone 514.58
    octyl acetate 321.67
    limonene 833.95
    1,2-dimethoxyethane 615.05
    ethyl orthosilicate 388.17
    tributyl phosphate 231.43
    diacetone alcohol 298.52
    N,N-dimethylaniline 165.52
    acrylonitrile 224.21
    aniline 269.36
    1,3-propanediol 127.17
    bromobenzene 500.05
    dibromomethane 968.16
    1,1,2,2-tetrachloroethane 792.86
    2-methyl-cyclohexyl acetate 627.53
    tetrabutyl urea 237.45
    diisobutyl methanol 580.16
    2-phenylethanol 365.94
    styrene 262.89
    dioctyl adipate 296.27
    dimethyl sulfate 57.94
    ethyl butyrate 1198.81
    methyl lactate 65.11
    butyl lactate 263.49
    diethyl carbonate 543.05
    propanediol butyl ether 179.36
    triethyl orthoformate 876.21
    p-tert-butyltoluene 378.0
    methyl 4-tert-butylbenzoate 210.38
    morpholine 862.6
    tert-butylamine 441.95
    n-dodecanol 188.99
    dimethoxymethane 195.33
    ethylene carbonate 254.11
    cyrene 143.46
    2-ethoxyethyl acetate 458.0
    2-ethylhexyl acetate 1369.15
    1,2,4-trichlorobenzene 372.72
    4-methylpyridine 545.41
    dibutyl ether 1194.3
    2,6-dimethyl-4-heptanol 580.16
    DEF 421.69
    dimethyl isosorbide 556.97
    tetrachloroethylene 529.96
    eugenol 190.92
    triacetin 270.31
    span 80 362.97
    1,4-butanediol 40.39
    1,1-dichloroethane 688.23
    2-methyl-1-pentanol 347.66
    methyl formate 50.91
    2-methyl-1-butanol 397.23
    n-decane 263.02
    butyronitrile 541.71
    3,7-dimethyl-1-octanol 434.8
    1-chlorooctane 449.09
    1-chlorotetradecane 185.56
    n-nonane 306.08
    undecane 177.58
    tert-butylcyclohexane 266.22
    cyclooctane 389.54
    cyclopentanol 387.41
    tetrahydropyran 1555.82
    tert-amyl methyl ether 628.33
    2,5,8-trioxanonane 474.57
    1-hexene 1141.11
    2-isopropoxyethanol 197.42
    2,2,2-trifluoroethanol 27.65
    methyl butyrate 458.7

    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%