3-Methylheptane

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  • Identifiers

    CAS number
    589-81-1

    Molecular formula
    C8H18

    SMILES
    CCCCC(C)CC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Sweet 52.08%
    Gassy 47.49%
    Ethereal 35.34%
    Fresh 32.39%
    Citrus 27.0%
    Herbal 22.69%
    Musty 20.56%
    Solvent 20.42%
    Oily 18.75%
    Lemon 18.6%

    Scent© AI

  • Properties

    XLogP3-AA
    4.3

    Molecular weight
    114.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -100 °C

    Boiling point

    • 118.00 °C. @ 760.00 mm Hg

    Flash point est.
    11.58 ˚C

    Solubility expt.

    • 0.000792 mg/mL at 25 °C

  • Synonyms

    • 3-METHYLHEPTANE
    • 589-81-1
    • Heptane, 3-methyl-
    • 2-Ethylhexane
    • 3-methyl-heptane
    • Z4R1WI6C0R
    • 3-Methyl-(S)-Heptane
    • EINECS 209-660-6
    • NSC 24845
    • NSC-24845
    • UNII-Z4R1WI6C0R
    • 3-METHYLHEPTANE-D18
    • DTXSID90862250
    • 2-Butylbutane
    • 3-methyl heptane
    • Heptane, 3methyl
    • NSC24845
    • MFCD00027244
    • 3-Methylheptane, 98%
    • Heptane, 3-methyl-, (S)-
    • CHEBI:89985
    • DTXCID70811044
    • LMFA11000606
    • AKOS015841882
    • LS-13530
    • DB-053299
    • M0334
    • NS00042590
    • D91318
    • Q2816006
    • Heptane, 3-methyl-; 3-Methylheptane; (+/-)-3-Methylheptane; 2-Ethylhexane; NSC 24845
    • 209-660-6

  • Applications

    3‑Methylheptane (CAS 589-81-1) is a branched C8 alkane used primarily as an analytical reference and calibration component in gas chromatography/GC–MS for retention index (Kovats) mapping, FID response calibration, octane isomer fingerprinting, and gasoline compositional analysis; as a model compound in combustion and engine research on autoignition/octane number, reaction mechanisms, surrogate fuel development, evaporation–mixing behavior, and distillation profiling; as a benchmark for thermophysical property measurements and model validation (density, viscosity, heat capacity, liquid–vapor equilibria, partition coefficients) and for equation-of-state testing; in petrochemical and catalytic studies as a single-component feed to probe isomerization/cracking pathways and catalyst selectivity; in environmental and atmospheric work as a tracer for hydrocarbon emissions and biodegradation/fate assessments; and occasionally as a nonpolar solvent or diluent in specialized formulations, QA/QC test mixes, and proficiency samples where a branched C8 volatility profile is desirable.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 903.67
    methanol 279.83
    isopropanol 1172.6
    water 0.01
    ethyl acetate 1442.3
    n-propanol 1072.25
    acetone 1091.76
    n-butanol 1592.11
    acetonitrile 715.06
    DMF 498.69
    toluene 1192.71
    isobutanol 986.18
    1,4-dioxane 2182.87
    methyl acetate 834.18
    THF 4585.7
    2-butanone 1410.38
    n-pentanol 1075.96
    sec-butanol 1485.27
    n-hexane 2853.01
    ethylene glycol 37.32
    NMP 593.8
    cyclohexane 3005.48
    DMSO 697.48
    n-butyl acetate 5137.17
    n-octanol 1096.13
    chloroform 2765.89
    n-propyl acetate 1227.27
    acetic acid 300.46
    dichloromethane 2279.99
    cyclohexanone 2295.13
    propylene glycol 127.83
    isopropyl acetate 1099.93
    DMAc 430.74
    2-ethoxyethanol 538.07
    isopentanol 1565.8
    n-heptane 5748.34
    ethyl formate 572.81
    1,2-dichloroethane 1618.68
    n-hexanol 3644.76
    2-methoxyethanol 651.53
    isobutyl acetate 878.02
    tetrachloromethane 815.08
    n-pentyl acetate 1413.61
    transcutol 2147.14
    n-heptanol 1211.09
    ethylbenzene 727.11
    MIBK 1096.18
    2-propoxyethanol 1946.5
    tert-butanol 1929.74
    MTBE 2849.99
    2-butoxyethanol 963.13
    propionic acid 414.43
    o-xylene 668.6
    formic acid 20.17
    diethyl ether 2940.4
    m-xylene 758.37
    p-xylene 838.82
    chlorobenzene 960.55
    dimethyl carbonate 125.01
    n-octane 1128.33
    formamide 36.32
    cyclopentanone 1847.12
    2-pentanone 1590.21
    anisole 741.89
    cyclopentyl methyl ether 2403.4
    gamma-butyrolactone 1265.79
    1-methoxy-2-propanol 802.83
    pyridine 1764.78
    3-pentanone 1000.57
    furfural 778.24
    n-dodecane 490.75
    diethylene glycol 424.32
    diisopropyl ether 1211.05
    tert-amyl alcohol 1857.46
    acetylacetone 864.7
    n-hexadecane 560.51
    acetophenone 481.77
    methyl propionate 656.27
    isopentyl acetate 3841.0
    trichloroethylene 1860.55
    n-nonanol 990.38
    cyclohexanol 1667.49
    benzyl alcohol 377.52
    2-ethylhexanol 3811.29
    isooctanol 1081.33
    dipropyl ether 6162.08
    1,2-dichlorobenzene 753.95
    ethyl lactate 241.82
    propylene carbonate 873.46
    n-methylformamide 192.23
    2-pentanol 1458.3
    n-pentane 1908.88
    1-propoxy-2-propanol 2622.07
    1-methoxy-2-propyl acetate 1587.73
    2-(2-methoxypropoxy) propanol 659.11
    mesitylene 559.52
    ε-caprolactone 1733.93
    p-cymene 1249.73
    epichlorohydrin 1819.69
    1,1,1-trichloroethane 2132.4
    2-aminoethanol 145.52
    morpholine-4-carbaldehyde 694.79
    sulfolane 1111.83
    2,2,4-trimethylpentane 645.28
    2-methyltetrahydrofuran 4285.36
    n-hexyl acetate 1650.1
    isooctane 643.17
    2-(2-butoxyethoxy)ethanol 1014.24
    sec-butyl acetate 886.92
    tert-butyl acetate 1240.04
    decalin 908.14
    glycerin 110.4
    diglyme 1835.7
    acrylic acid 193.73
    isopropyl myristate 787.74
    n-butyric acid 1218.61
    acetyl acetate 551.29
    di(2-ethylhexyl) phthalate 364.63
    ethyl propionate 881.4
    nitromethane 392.53
    1,2-diethoxyethane 2845.97
    benzonitrile 817.8
    trioctyl phosphate 393.31
    1-bromopropane 3170.05
    gamma-valerolactone 1496.16
    n-decanol 772.11
    triethyl phosphate 620.47
    4-methyl-2-pentanol 915.51
    propionitrile 1130.17
    vinylene carbonate 549.82
    1,1,2-trichlorotrifluoroethane 612.39
    DMS 403.22
    cumene 500.04
    2-octanol 961.47
    2-hexanone 1638.81
    octyl acetate 816.55
    limonene 2642.16
    1,2-dimethoxyethane 1822.16
    ethyl orthosilicate 746.14
    tributyl phosphate 481.9
    diacetone alcohol 891.68
    N,N-dimethylaniline 473.72
    acrylonitrile 688.44
    aniline 731.93
    1,3-propanediol 351.32
    bromobenzene 1255.98
    dibromomethane 2526.33
    1,1,2,2-tetrachloroethane 1791.1
    2-methyl-cyclohexyl acetate 1324.09
    tetrabutyl urea 580.29
    diisobutyl methanol 1907.93
    2-phenylethanol 921.82
    styrene 778.18
    dioctyl adipate 724.35
    dimethyl sulfate 143.45
    ethyl butyrate 2739.55
    methyl lactate 165.04
    butyl lactate 641.41
    diethyl carbonate 1157.97
    propanediol butyl ether 511.57
    triethyl orthoformate 1760.18
    p-tert-butyltoluene 1203.63
    methyl 4-tert-butylbenzoate 526.6
    morpholine 2571.8
    tert-butylamine 2101.61
    n-dodecanol 640.88
    dimethoxymethane 635.99
    ethylene carbonate 616.51
    cyrene 311.64
    2-ethoxyethyl acetate 960.91
    2-ethylhexyl acetate 3316.38
    1,2,4-trichlorobenzene 741.77
    4-methylpyridine 1761.94
    dibutyl ether 3384.37
    2,6-dimethyl-4-heptanol 1907.93
    DEF 1109.61
    dimethyl isosorbide 1089.61
    tetrachloroethylene 1055.85
    eugenol 430.32
    triacetin 562.7
    span 80 877.53
    1,4-butanediol 126.65
    1,1-dichloroethane 2105.8
    2-methyl-1-pentanol 1075.6
    methyl formate 138.91
    2-methyl-1-butanol 1326.69
    n-decane 930.24
    butyronitrile 1950.47
    3,7-dimethyl-1-octanol 1477.4
    1-chlorooctane 1558.63
    1-chlorotetradecane 583.0
    n-nonane 1137.95
    undecane 648.41
    tert-butylcyclohexane 875.33
    cyclooctane 1232.48
    cyclopentanol 1295.45
    tetrahydropyran 5011.98
    tert-amyl methyl ether 1942.32
    2,5,8-trioxanonane 991.97
    1-hexene 3855.16
    2-isopropoxyethanol 560.99
    2,2,2-trifluoroethanol 47.67
    methyl butyrate 1266.49

    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
Ginger (Sri Lanka) 2 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.05%