3,3-Dimethylhexane

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    563-16-6

    Molecular formula
    C8H18

    SMILES
    CCCC(C)(C)CC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Camphoreous 35.3%
    Fresh 35.29%
    Gassy 32.61%
    Sweet 32.47%
    Ethereal 32.21%
    Woody 31.26%
    Herbal 28.32%
    Pine 27.08%
    Citrus 24.62%
    Mint 22.86%

    Scent© AI

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    9.97 (weak base)

    Molecular weight
    114.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -126.1 °C

    Boiling point

    • 111.90 °C. @ 760.00 mm Hg

    Flash point est.
    3.66 ˚C

  • Synonyms

    • 3,3-Dimethylhexane
    • 563-16-6
    • Hexane, 3,3-dimethyl-
    • 3,3-DIMETHYL HEXANE
    • 3,3-dimethyl-hexane
    • 5Y25PZR32U
    • EINECS 209-243-9
    • NSC 74174
    • NSC-74174
    • DTXSID2073194
    • CHEBI:132182
    • MFCD00048729
    • Hexane, 3,3dimethyl
    • UNII-5Y25PZR32U
    • DTXCID4042046
    • Hexane, 3,3-dimethyl-(8CI)
    • NSC74174
    • AKOS024420966
    • Hexane, 3,3-dimethyl-(8CI)(9CI)
    • Hexane, 3,3-dimethyl- (8CI)(9CI)
    • D1227
    • NS00033499
    • T71064
    • Q2815977
    • 209-243-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 313.67
    methanol 195.61
    isopropanol 381.66
    water 0.09
    ethyl acetate 606.55
    n-propanol 404.29
    acetone 341.76
    n-butanol 588.11
    acetonitrile 229.16
    DMF 250.01
    toluene 518.55
    isobutanol 388.16
    1,4-dioxane 854.95
    methyl acetate 401.42
    THF 1584.48
    2-butanone 540.54
    n-pentanol 391.45
    sec-butanol 548.1
    n-hexane 1451.35
    ethylene glycol 27.27
    NMP 473.87
    cyclohexane 1179.38
    DMSO 223.91
    n-butyl acetate 1667.23
    n-octanol 644.68
    chloroform 911.45
    n-propyl acetate 478.39
    acetic acid 143.34
    dichloromethane 595.8
    cyclohexanone 956.75
    propylene glycol 74.63
    isopropyl acetate 553.35
    DMAc 346.56
    2-ethoxyethanol 250.03
    isopentanol 665.0
    n-heptane 2233.16
    ethyl formate 207.06
    1,2-dichloroethane 455.76
    n-hexanol 1686.98
    2-methoxyethanol 330.46
    isobutyl acetate 438.76
    tetrachloromethane 384.76
    n-pentyl acetate 605.91
    transcutol 1057.87
    n-heptanol 648.43
    ethylbenzene 352.67
    MIBK 523.11
    2-propoxyethanol 1021.89
    tert-butanol 769.27
    MTBE 1336.09
    2-butoxyethanol 529.71
    propionic acid 208.03
    o-xylene 404.65
    formic acid 20.37
    diethyl ether 1146.61
    m-xylene 438.64
    p-xylene 427.44
    chlorobenzene 381.39
    dimethyl carbonate 97.71
    n-octane 573.78
    formamide 24.8
    cyclopentanone 780.27
    2-pentanone 594.48
    anisole 378.36
    cyclopentyl methyl ether 1216.92
    gamma-butyrolactone 576.38
    1-methoxy-2-propanol 409.91
    pyridine 485.9
    3-pentanone 533.92
    furfural 360.51
    n-dodecane 292.31
    diethylene glycol 270.99
    diisopropyl ether 765.06
    tert-amyl alcohol 899.02
    acetylacetone 378.29
    n-hexadecane 326.39
    acetophenone 273.47
    methyl propionate 380.46
    isopentyl acetate 1441.63
    trichloroethylene 608.75
    n-nonanol 602.22
    cyclohexanol 744.35
    benzyl alcohol 197.77
    2-ethylhexanol 1765.86
    isooctanol 596.37
    dipropyl ether 2258.85
    1,2-dichlorobenzene 374.66
    ethyl lactate 163.9
    propylene carbonate 416.97
    n-methylformamide 99.27
    2-pentanol 629.92
    n-pentane 870.15
    1-propoxy-2-propanol 1265.72
    1-methoxy-2-propyl acetate 808.89
    2-(2-methoxypropoxy) propanol 503.17
    mesitylene 392.94
    ε-caprolactone 784.02
    p-cymene 586.94
    epichlorohydrin 628.27
    1,1,1-trichloroethane 758.36
    2-aminoethanol 87.92
    morpholine-4-carbaldehyde 436.07
    sulfolane 625.92
    2,2,4-trimethylpentane 486.45
    2-methyltetrahydrofuran 1588.44
    n-hexyl acetate 898.76
    isooctane 456.64
    2-(2-butoxyethoxy)ethanol 631.98
    sec-butyl acetate 460.9
    tert-butyl acetate 738.78
    decalin 563.65
    glycerin 82.72
    diglyme 838.69
    acrylic acid 110.38
    isopropyl myristate 504.55
    n-butyric acid 485.53
    acetyl acetate 281.16
    di(2-ethylhexyl) phthalate 255.8
    ethyl propionate 458.13
    nitromethane 167.48
    1,2-diethoxyethane 1011.5
    benzonitrile 294.71
    trioctyl phosphate 286.02
    1-bromopropane 892.97
    gamma-valerolactone 680.87
    n-decanol 495.52
    triethyl phosphate 373.21
    4-methyl-2-pentanol 534.57
    propionitrile 398.04
    vinylene carbonate 267.13
    1,1,2-trichlorotrifluoroethane 320.22
    DMS 296.1
    cumene 305.65
    2-octanol 512.58
    2-hexanone 590.8
    octyl acetate 529.54
    limonene 1246.62
    1,2-dimethoxyethane 671.0
    ethyl orthosilicate 464.83
    tributyl phosphate 340.17
    diacetone alcohol 527.43
    N,N-dimethylaniline 319.74
    acrylonitrile 260.23
    aniline 336.15
    1,3-propanediol 166.81
    bromobenzene 476.59
    dibromomethane 648.1
    1,1,2,2-tetrachloroethane 664.24
    2-methyl-cyclohexyl acetate 799.37
    tetrabutyl urea 388.23
    diisobutyl methanol 1009.51
    2-phenylethanol 490.27
    styrene 346.67
    dioctyl adipate 419.85
    dimethyl sulfate 123.27
    ethyl butyrate 1018.67
    methyl lactate 128.18
    butyl lactate 354.9
    diethyl carbonate 511.96
    propanediol butyl ether 345.51
    triethyl orthoformate 825.31
    p-tert-butyltoluene 613.06
    methyl 4-tert-butylbenzoate 423.19
    morpholine 870.49
    tert-butylamine 884.61
    n-dodecanol 427.34
    dimethoxymethane 328.31
    ethylene carbonate 285.31
    cyrene 254.2
    2-ethoxyethyl acetate 488.47
    2-ethylhexyl acetate 1404.19
    1,2,4-trichlorobenzene 396.51
    4-methylpyridine 572.87
    dibutyl ether 1472.28
    2,6-dimethyl-4-heptanol 1009.51
    DEF 561.16
    dimethyl isosorbide 744.59
    tetrachloroethylene 450.06
    eugenol 314.1
    triacetin 415.29
    span 80 579.56
    1,4-butanediol 67.41
    1,1-dichloroethane 604.43
    2-methyl-1-pentanol 502.58
    methyl formate 75.8
    2-methyl-1-butanol 619.33
    n-decane 537.3
    butyronitrile 585.07
    3,7-dimethyl-1-octanol 905.6
    1-chlorooctane 815.56
    1-chlorotetradecane 353.13
    n-nonane 629.78
    undecane 376.09
    tert-butylcyclohexane 643.21
    cyclooctane 674.61
    cyclopentanol 528.94
    tetrahydropyran 1517.93
    tert-amyl methyl ether 1173.17
    2,5,8-trioxanonane 584.79
    1-hexene 1471.15
    2-isopropoxyethanol 296.61
    2,2,2-trifluoroethanol 38.15
    methyl butyrate 535.91

    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
Osmanthus headspace (flowers) (China) 3 68917-05-5 Osmanthus fragrans (Thunb.) Lour., var. latifolius Makino, fam. Oleaceae 0.2%