2,4,4-Trimethyl-1-pentene

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  • Identifiers

    CAS number
    107-39-1

    Molecular formula
    C8H16

    SMILES
    CC(=C)CC(C)(C)C

    Safety labels

    Flammable
    Flammable

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Woody 54.83%
    Herbal 53.85%
    Citrus 52.98%
    Camphoreous 44.29%
    Terpenic 43.2%
    Pine 39.31%
    Fresh 38.55%
    Lemon 35.75%
    Spicy 33.77%
    Mint 33.1%

     

    Flavor
    Green 44.73%
    Citrus 29.64%
    Woody 29.19%
    Earthy 27.17%
    Pungent 25.83%
    Floral 25.02%
    Camphor 21.61%
    Blackberry 21.52%
    Cat-urine 20.99%
    Styrene 20.95%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    10.38 (weak base)

    Molecular weight
    112.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -136.3 °F (USCG, 1999)
    • -93.5 °C
    • -93 °C

    Boiling point

    • 214.7 °F at 760 mmHg (USCG, 1999)
    • 101.4 °C
    • 101 °C

    Flash point

    • 0.06 ˚C est.
    • 35 °F (est.) (USCG, 1999)
    • 23 °F (-5 °C)
    • -5 °C

    Solubility expt.

    • Insoluble in water. Soluble in ethyl ether, benzene, carbon tetrachloride
    • Solubility in water: none

  • Synonyms

    • Diisobutylene
    • 2,4,4-TRIMETHYL-1-PENTENE
    • 107-39-1
    • 25167-70-8
    • 2,4,4-Trimethylpent-1-ene
    • Pentene, 2,4,4-trimethyl-
    • 1-Pentene, 2,4,4-trimethyl-
    • Diisobutene
    • 2,4,4-TRIMETHYLPENTENE
    • 2,2,4-Trimethyl-4-pentene
    • 1-Methyl-1-neopentylethylene
    • NSC-8701
    • 2,4,4-trimethylpentene-1
    • N69L73ADVF
    • DTXSID4026765
    • MFCD00008855
    • NSC-73942
    • 2,4-Trimethyl-1-pentene
    • 2,4-Trimethyl-4-pentene
    • 1-Pentene,4,4-trimethyl-
    • HSDB 1442
    • EINECS 203-486-4
    • NSC 73942
    • UNII-N69L73ADVF
    • BRN 1098309
    • a-Diisobutylene
    • AI3-30049
    • 1-Methyl-1-neopentylethylene; 2,2,4-Trimethyl-4-pentene; NSC 73942; NSC 8701
    • Diisobutylene (DIB)
    • DSSTox_CID_6765
    • Isooctene(7ci,8ci,9ci)
    • DSSTox_RID_78589
    • TMP-1
    • DSSTox_GSID_27851
    • 4-01-00-00892 (Beilstein Handbook Reference)
    • 2,4,4 trimethyl-1-pentene
    • 2,4,4-trimethyl-pentene-1
    • DTXCID806765
    • CHEMBL3186786
    • NSC8701
    • NSC73942
    • Tox21_200435
    • Tox21_202554
    • 2,4,4-Trimethyl-1-pentene, 96%
    • 2,4,4-Trimethyl-1-pentene, 99%
    • AKOS015903731
    • NCGC00166004-01
    • NCGC00166004-02
    • NCGC00257989-01
    • NCGC00260103-01
    • CAS-107-39-1
    • FD167014
    • LS-13500
    • CAS-25167-70-8
    • 2,4,4-TRIMETHYL-1-PENTENE [HSDB]
    • NS00005687
    • T0665
    • D92377
    • Q3030100
    • InChI=1/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H
    • 1-Pentene, 2,4,4-trimethyl-; 2,4,4-Trimethyl-1-pentene; 1-Methyl-1-neopentylethylene; 2,2,4-Trimethyl-4-pentene; NSC 73942; NSC 8701
    • Diisobutylene, technical, >=90% (3 parts 2,4,4-trimethyl-1-pentene + 1 part 2,4,4-trimethyl-2-pentene, GC)

  • Applications

    2,4,4-Trimethyl-1-pentene (CAS 107-39-1) is an alpha-olefin commonly used as a polymerization monomer and comonomer to tailor the properties of polyolefins, providing branching and improved processability in branched polyethylene and related plastics; it also serves as a feedstock for polyalphaolefin (PAO) lubricants and other specialty hydrocarbon fluids; as a versatile intermediate it can undergo hydroformylation or oxidation to yield aldehydes, alcohols, or esters for use in coatings, adhesives, and resin formulations; and it may be evaluated for use in coatings or inks as a reactive diluent or monomer in specialty polymer systems. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 717.2
    methanol 724.86
    isopropanol 654.37
    water 2.06
    ethyl acetate 843.92
    n-propanol 717.09
    acetone 644.79
    n-butanol 931.77
    acetonitrile 394.77
    DMF 488.87
    toluene 685.7
    isobutanol 675.62
    1,4-dioxane 1139.61
    methyl acetate 697.12
    THF 2095.86
    2-butanone 801.44
    n-pentanol 609.19
    sec-butanol 853.35
    n-hexane 1691.47
    ethylene glycol 128.68
    NMP 1109.93
    cyclohexane 1757.05
    DMSO 316.25
    n-butyl acetate 1685.17
    n-octanol 1056.31
    chloroform 1232.34
    n-propyl acetate 581.77
    acetic acid 533.81
    dichloromethane 780.12
    cyclohexanone 1388.35
    propylene glycol 250.21
    isopropyl acetate 734.55
    DMAc 697.05
    2-ethoxyethanol 424.07
    isopentanol 911.52
    n-heptane 2365.83
    ethyl formate 387.94
    1,2-dichloroethane 594.92
    n-hexanol 2389.4
    2-methoxyethanol 632.64
    isobutyl acetate 522.95
    tetrachloromethane 485.87
    n-pentyl acetate 700.26
    transcutol 1282.37
    n-heptanol 897.71
    ethylbenzene 466.78
    MIBK 745.47
    2-propoxyethanol 1485.68
    tert-butanol 1060.79
    MTBE 1555.6
    2-butoxyethanol 670.07
    propionic acid 518.82
    o-xylene 567.15
    formic acid 152.88
    diethyl ether 1418.48
    m-xylene 654.66
    p-xylene 509.92
    chlorobenzene 555.86
    dimethyl carbonate 223.74
    n-octane 609.59
    formamide 104.45
    cyclopentanone 1170.29
    2-pentanone 849.0
    anisole 474.29
    cyclopentyl methyl ether 1870.9
    gamma-butyrolactone 999.75
    1-methoxy-2-propanol 626.14
    pyridine 636.25
    3-pentanone 743.82
    furfural 620.37
    n-dodecane 364.71
    diethylene glycol 540.46
    diisopropyl ether 942.89
    tert-amyl alcohol 1263.24
    acetylacetone 604.67
    n-hexadecane 392.07
    acetophenone 379.58
    methyl propionate 631.38
    isopentyl acetate 1578.27
    trichloroethylene 819.01
    n-nonanol 899.22
    cyclohexanol 1334.92
    benzyl alcohol 282.16
    2-ethylhexanol 2203.5
    isooctanol 747.74
    dipropyl ether 2069.67
    1,2-dichlorobenzene 458.73
    ethyl lactate 256.16
    propylene carbonate 755.53
    n-methylformamide 271.67
    2-pentanol 905.63
    n-pentane 1155.34
    1-propoxy-2-propanol 1518.15
    1-methoxy-2-propyl acetate 1063.67
    2-(2-methoxypropoxy) propanol 693.62
    mesitylene 573.08
    ε-caprolactone 1240.24
    p-cymene 699.59
    epichlorohydrin 916.42
    1,1,1-trichloroethane 983.75
    2-aminoethanol 256.85
    morpholine-4-carbaldehyde 805.07
    sulfolane 916.53
    2,2,4-trimethylpentane 665.98
    2-methyltetrahydrofuran 2186.69
    n-hexyl acetate 1291.16
    isooctane 621.85
    2-(2-butoxyethoxy)ethanol 843.58
    sec-butyl acetate 557.01
    tert-butyl acetate 997.34
    decalin 741.07
    glycerin 251.55
    diglyme 1072.51
    acrylic acid 342.84
    isopropyl myristate 616.35
    n-butyric acid 850.51
    acetyl acetate 501.36
    di(2-ethylhexyl) phthalate 392.44
    ethyl propionate 583.97
    nitromethane 474.49
    1,2-diethoxyethane 955.42
    benzonitrile 380.06
    trioctyl phosphate 394.93
    1-bromopropane 967.58
    gamma-valerolactone 1104.27
    n-decanol 672.51
    triethyl phosphate 424.34
    4-methyl-2-pentanol 697.53
    propionitrile 471.83
    vinylene carbonate 502.89
    1,1,2-trichlorotrifluoroethane 548.71
    DMS 524.81
    cumene 395.58
    2-octanol 687.15
    2-hexanone 709.4
    octyl acetate 736.26
    limonene 1462.94
    1,2-dimethoxyethane 818.3
    ethyl orthosilicate 478.16
    tributyl phosphate 472.55
    diacetone alcohol 753.25
    N,N-dimethylaniline 396.77
    acrylonitrile 332.38
    aniline 475.69
    1,3-propanediol 371.42
    bromobenzene 604.74
    dibromomethane 859.53
    1,1,2,2-tetrachloroethane 830.95
    2-methyl-cyclohexyl acetate 964.79
    tetrabutyl urea 581.16
    diisobutyl methanol 1005.24
    2-phenylethanol 660.05
    styrene 424.86
    dioctyl adipate 581.04
    dimethyl sulfate 249.59
    ethyl butyrate 1015.55
    methyl lactate 267.49
    butyl lactate 503.18
    diethyl carbonate 542.2
    propanediol butyl ether 564.14
    triethyl orthoformate 806.37
    p-tert-butyltoluene 729.35
    methyl 4-tert-butylbenzoate 612.49
    morpholine 1239.04
    tert-butylamine 1056.45
    n-dodecanol 535.86
    dimethoxymethane 559.63
    ethylene carbonate 519.61
    cyrene 426.74
    2-ethoxyethyl acetate 588.99
    2-ethylhexyl acetate 1504.7
    1,2,4-trichlorobenzene 514.42
    4-methylpyridine 795.97
    dibutyl ether 1390.78
    2,6-dimethyl-4-heptanol 1005.24
    DEF 841.2
    dimethyl isosorbide 1019.83
    tetrachloroethylene 593.58
    eugenol 466.18
    triacetin 642.61
    span 80 776.97
    1,4-butanediol 175.11
    1,1-dichloroethane 766.9
    2-methyl-1-pentanol 682.57
    methyl formate 247.73
    2-methyl-1-butanol 956.26
    n-decane 635.87
    butyronitrile 678.59
    3,7-dimethyl-1-octanol 1138.36
    1-chlorooctane 1010.02
    1-chlorotetradecane 409.21
    n-nonane 749.32
    undecane 459.3
    tert-butylcyclohexane 830.72
    cyclooctane 1100.52
    cyclopentanol 960.97
    tetrahydropyran 2030.79
    tert-amyl methyl ether 1528.85
    2,5,8-trioxanonane 835.9
    1-hexene 1517.07
    2-isopropoxyethanol 409.4
    2,2,2-trifluoroethanol 162.84
    methyl butyrate 674.1

    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