2-Methylhexane

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    591-76-4

    Molecular formula
    C7H16

    SMILES
    CCCCC(C)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Sweet 54.41%
    Ethereal 46.57%
    Gassy 45.98%
    Fresh 36.52%
    Solvent 28.89%
    Herbal 24.99%
    Musty 23.98%
    Camphoreous 23.22%
    Pungent 21.71%
    Mint 20.81%

    Scent© AI

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    9.8 (weak base)

    Molecular weight
    100.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -118 °C

    Boiling point

    • 90 °C

    Flash point est.
    -9.29 ˚C

    Flash point expt.

    • -18 °C c.c.

    Solubility expt.

    • Solubility in water: none

  • Synonyms

    • 2-METHYLHEXANE
    • 591-76-4
    • Hexane, 2-methyl-
    • ISOHEPTANE
    • Isobepane
    • 31394-54-4
    • D 726
    • EINECS 209-730-6
    • UNII-YI4679P2SP
    • NSC 24840
    • YI4679P2SP
    • EINECS 250-610-8
    • NSC-24840
    • DTXSID5052256
    • EC 250-610-8
    • 2-methyl-hexane
    • Hexane, 2methyl
    • MFCD00009487
    • 2-Methylhexane, 99%
    • 2-Methylhexane; NSC 24840
    • CHEMBL1797267
    • DTXCID0030827
    • DTXSID90193632
    • CHEBI:230545
    • DTXSID201014575
    • NSC24840
    • AKOS015841662
    • LS-13367
    • DB-053334
    • M0231
    • NS00002780
    • D91294
    • Q183300
    • 250-610-8

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 335.37
    methanol 164.07
    isopropanol 439.51
    water 0.02
    ethyl acetate 538.7
    n-propanol 436.22
    acetone 490.11
    n-butanol 653.53
    acetonitrile 227.61
    DMF 269.55
    toluene 462.04
    isobutanol 417.75
    1,4-dioxane 781.37
    methyl acetate 372.13
    THF 1853.45
    2-butanone 595.14
    n-pentanol 423.9
    sec-butanol 605.72
    n-hexane 1320.64
    ethylene glycol 27.38
    NMP 427.66
    cyclohexane 1111.57
    DMSO 343.86
    n-butyl acetate 1826.32
    n-octanol 516.51
    chloroform 1008.03
    n-propyl acetate 466.26
    acetic acid 150.77
    dichloromethane 718.0
    cyclohexanone 989.36
    propylene glycol 85.44
    isopropyl acetate 478.78
    DMAc 285.76
    2-ethoxyethanol 250.76
    isopentanol 681.97
    n-heptane 2143.78
    ethyl formate 205.59
    1,2-dichloroethane 539.24
    n-hexanol 1626.06
    2-methoxyethanol 344.29
    isobutyl acetate 392.88
    tetrachloromethane 345.88
    n-pentyl acetate 528.64
    transcutol 1005.78
    n-heptanol 523.6
    ethylbenzene 304.11
    MIBK 508.38
    2-propoxyethanol 979.97
    tert-butanol 813.68
    MTBE 1266.97
    2-butoxyethanol 473.83
    propionic acid 211.06
    o-xylene 309.8
    formic acid 14.5
    diethyl ether 1054.6
    m-xylene 365.09
    p-xylene 367.95
    chlorobenzene 394.91
    dimethyl carbonate 80.53
    n-octane 491.04
    formamide 18.19
    cyclopentanone 947.97
    2-pentanone 665.15
    anisole 326.68
    cyclopentyl methyl ether 1126.63
    gamma-butyrolactone 620.08
    1-methoxy-2-propanol 430.71
    pyridine 543.96
    3-pentanone 500.81
    furfural 393.72
    n-dodecane 244.65
    diethylene glycol 273.17
    diisopropyl ether 574.53
    tert-amyl alcohol 840.46
    acetylacetone 424.98
    n-hexadecane 272.83
    acetophenone 240.04
    methyl propionate 331.3
    isopentyl acetate 1496.57
    trichloroethylene 715.52
    n-nonanol 468.52
    cyclohexanol 694.21
    benzyl alcohol 179.85
    2-ethylhexanol 1559.6
    isooctanol 476.91
    dipropyl ether 2272.03
    1,2-dichlorobenzene 349.52
    ethyl lactate 144.16
    propylene carbonate 417.72
    n-methylformamide 93.2
    2-pentanol 640.52
    n-pentane 808.17
    1-propoxy-2-propanol 1303.51
    1-methoxy-2-propyl acetate 772.12
    2-(2-methoxypropoxy) propanol 419.33
    mesitylene 303.64
    ε-caprolactone 732.16
    p-cymene 540.46
    epichlorohydrin 692.95
    1,1,1-trichloroethane 817.97
    2-aminoethanol 85.35
    morpholine-4-carbaldehyde 379.7
    sulfolane 690.06
    2,2,4-trimethylpentane 376.43
    2-methyltetrahydrofuran 1688.97
    n-hexyl acetate 762.58
    isooctane 375.88
    2-(2-butoxyethoxy)ethanol 555.96
    sec-butyl acetate 387.02
    tert-butyl acetate 630.11
    decalin 459.41
    glycerin 85.58
    diglyme 821.36
    acrylic acid 113.89
    isopropyl myristate 427.78
    n-butyric acid 528.05
    acetyl acetate 252.91
    di(2-ethylhexyl) phthalate 223.57
    ethyl propionate 382.49
    nitromethane 178.35
    1,2-diethoxyethane 971.32
    benzonitrile 301.95
    trioctyl phosphate 239.62
    1-bromopropane 1024.59
    gamma-valerolactone 713.72
    n-decanol 379.17
    triethyl phosphate 328.9
    4-methyl-2-pentanol 454.05
    propionitrile 414.44
    vinylene carbonate 252.43
    1,1,2-trichlorotrifluoroethane 357.3
    DMS 244.53
    cumene 250.87
    2-octanol 416.92
    2-hexanone 657.65
    octyl acetate 439.0
    limonene 1155.92
    1,2-dimethoxyethane 709.25
    ethyl orthosilicate 395.74
    tributyl phosphate 292.6
    diacetone alcohol 507.77
    N,N-dimethylaniline 249.59
    acrylonitrile 268.57
    aniline 301.08
    1,3-propanediol 172.16
    bromobenzene 502.72
    dibromomethane 801.13
    1,1,2,2-tetrachloroethane 748.87
    2-methyl-cyclohexyl acetate 699.14
    tetrabutyl urea 345.37
    diisobutyl methanol 878.57
    2-phenylethanol 432.33
    styrene 319.74
    dioctyl adipate 383.37
    dimethyl sulfate 103.72
    ethyl butyrate 1024.99
    methyl lactate 119.31
    butyl lactate 335.61
    diethyl carbonate 482.43
    propanediol butyl ether 320.77
    triethyl orthoformate 763.2
    p-tert-butyltoluene 558.3
    methyl 4-tert-butylbenzoate 332.3
    morpholine 893.48
    tert-butylamine 874.64
    n-dodecanol 338.35
    dimethoxymethane 314.11
    ethylene carbonate 260.94
    cyrene 212.41
    2-ethoxyethyl acetate 404.1
    2-ethylhexyl acetate 1357.46
    1,2,4-trichlorobenzene 367.98
    4-methylpyridine 592.5
    dibutyl ether 1342.66
    2,6-dimethyl-4-heptanol 878.57
    DEF 501.26
    dimethyl isosorbide 670.67
    tetrachloroethylene 466.55
    eugenol 265.55
    triacetin 345.43
    span 80 520.74
    1,4-butanediol 68.56
    1,1-dichloroethane 731.03
    2-methyl-1-pentanol 467.29
    methyl formate 70.4
    2-methyl-1-butanol 612.18
    n-decane 432.45
    butyronitrile 642.03
    3,7-dimethyl-1-octanol 737.69
    1-chlorooctane 727.52
    1-chlorotetradecane 309.17
    n-nonane 524.32
    undecane 306.4
    tert-butylcyclohexane 486.83
    cyclooctane 555.06
    cyclopentanol 575.5
    tetrahydropyran 1611.57
    tert-amyl methyl ether 983.59
    2,5,8-trioxanonane 568.59
    1-hexene 1533.29
    2-isopropoxyethanol 272.1
    2,2,2-trifluoroethanol 32.94
    methyl butyrate 509.18

    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
Michelia champaca flower headspace (China) Michelia champaca L., fam. Magnoliaceae 1.02%