4-Methyl-1,5-Heptadiene

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  • Identifiers

    CAS number
    998-94-7

    Molecular formula
    C8H14

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

    Safety labels

  • Odor profile

    Fragrance
    Herbal 62.59%
    Green 62.35%
    Citrus 51.9%
    Fresh 43.75%
    Woody 39.91%
    Gassy 36.28%
    Floral 36.08%
    Fruity 35.96%
    Terpenic 33.49%
    Spicy 31.16%

     

    Flavor
    Citrus 35.96%
    Herbal 22.36%
    Oriental 22.1%
    Terpene 21.41%
    Diterpene 20.74%
    Low 20.54%
    Mouldy 20.51%
    Pumpkin 20.2%
    Terpentine 20.03%
    Bloody 20.02%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.7 (weak base)

    Molecular weight
    110.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    107°C

    Flash point

    • 10.17 ˚C est.

  • Synonyms

    • 4-Methyl-1,5-Heptadiene
    • 998-94-7
    • DTXSID10880653
    • RefChem:99695
    • DTXCID701022020
    • ITKKJSFRRSLPHX-FNORWQNLSA-N
    • (5E)-4-methylhepta-1,5-diene
    • SCHEMBL6564252
    • (5E)-4-Methyl-1,5-heptadiene
    • (5E)-4-Methyl-1,5-heptadiene #
    • AKOS006275134
    • NS00095813
    • 998-94-7

  • Applications

    4-Methyl-1,5-Heptadiene (CAS 998-94-7) is primarily used as an organic synthesis intermediate. In industry, it is valued as a reactive building block for the preparation of specialty chemicals and may serve as a monomer or comonomer in polymerization processes to form high-value resins and elastomeric materials. In the coatings and inks sector, it can be incorporated into resin matrices to tailor crosslinking and performance properties. In adhesives, it may function as a reactive component in formulation development. More broadly, it is valued as an industrial manufacturing intermediate for the synthesis of downstream chemicals and materials, subject to formulation limits and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1383.82
    methanol 692.87
    isopropanol 1129.51
    water 0.05
    ethyl acetate 1119.14
    n-propanol 1155.91
    acetone 1024.86
    n-butanol 1532.45
    acetonitrile 671.66
    DMF 502.14
    toluene 751.04
    isobutanol 864.12
    1,4-dioxane 1952.98
    methyl acetate 693.21
    THF 3811.86
    2-butanone 1071.69
    n-pentanol 936.71
    sec-butanol 1120.03
    n-hexane 1652.11
    ethylene glycol 60.23
    NMP 565.38
    cyclohexane 1991.07
    DMSO 758.15
    n-butyl acetate 2991.13
    n-octanol 710.55
    chloroform 1726.84
    n-propyl acetate 755.02
    acetic acid 424.84
    dichloromethane 1673.58
    cyclohexanone 1545.07
    propylene glycol 138.98
    isopropyl acetate 672.01
    DMAc 356.55
    2-ethoxyethanol 512.7
    isopentanol 1174.81
    n-heptane 3211.03
    ethyl formate 499.41
    1,2-dichloroethane 1125.57
    n-hexanol 3189.77
    2-methoxyethanol 776.97
    isobutyl acetate 481.41
    tetrachloromethane 524.13
    n-pentyl acetate 712.54
    transcutol 1582.04
    n-heptanol 768.53
    ethylbenzene 346.77
    MIBK 660.12
    2-propoxyethanol 1784.62
    tert-butanol 1372.49
    MTBE 1644.31
    2-butoxyethanol 618.73
    propionic acid 409.16
    o-xylene 339.86
    formic acid 49.52
    diethyl ether 2530.27
    m-xylene 467.05
    p-xylene 382.31
    chlorobenzene 595.5
    dimethyl carbonate 113.91
    n-octane 504.71
    formamide 67.56
    cyclopentanone 1327.13
    2-pentanone 1180.13
    anisole 414.42
    cyclopentyl methyl ether 1821.8
    gamma-butyrolactone 971.58
    1-methoxy-2-propanol 685.96
    pyridine 1130.34
    3-pentanone 718.31
    furfural 538.75
    n-dodecane 213.86
    diethylene glycol 445.43
    diisopropyl ether 747.31
    tert-amyl alcohol 1069.95
    acetylacetone 555.96
    n-hexadecane 241.32
    acetophenone 267.44
    methyl propionate 551.66
    isopentyl acetate 1901.69
    trichloroethylene 1188.69
    n-nonanol 585.71
    cyclohexanol 1240.2
    benzyl alcohol 255.9
    2-ethylhexanol 2172.36
    isooctanol 559.19
    dipropyl ether 3559.5
    1,2-dichlorobenzene 397.93
    ethyl lactate 157.19
    propylene carbonate 589.31
    n-methylformamide 246.24
    2-pentanol 1118.84
    n-pentane 1441.43
    1-propoxy-2-propanol 1743.92
    1-methoxy-2-propyl acetate 1015.49
    2-(2-methoxypropoxy) propanol 438.36
    mesitylene 301.09
    ε-caprolactone 1115.62
    p-cymene 579.82
    epichlorohydrin 1335.06
    1,1,1-trichloroethane 1182.28
    2-aminoethanol 190.46
    morpholine-4-carbaldehyde 585.34
    sulfolane 871.47
    2,2,4-trimethylpentane 342.36
    2-methyltetrahydrofuran 3363.55
    n-hexyl acetate 911.16
    isooctane 348.63
    2-(2-butoxyethoxy)ethanol 608.14
    sec-butyl acetate 470.55
    tert-butyl acetate 676.07
    decalin 409.49
    glycerin 117.99
    diglyme 1075.77
    acrylic acid 200.44
    isopropyl myristate 386.84
    n-butyric acid 1009.9
    acetyl acetate 379.58
    di(2-ethylhexyl) phthalate 239.1
    ethyl propionate 524.2
    nitromethane 442.55
    1,2-diethoxyethane 1640.19
    benzonitrile 425.33
    trioctyl phosphate 228.84
    1-bromopropane 2031.15
    gamma-valerolactone 1102.74
    n-decanol 439.24
    triethyl phosphate 295.61
    4-methyl-2-pentanol 549.77
    propionitrile 748.83
    vinylene carbonate 374.8
    1,1,2-trichlorotrifluoroethane 399.98
    DMS 273.1
    cumene 228.02
    2-octanol 514.41
    2-hexanone 963.51
    octyl acetate 453.92
    limonene 1289.14
    1,2-dimethoxyethane 1290.82
    ethyl orthosilicate 355.14
    tributyl phosphate 275.81
    diacetone alcohol 541.56
    N,N-dimethylaniline 253.75
    acrylonitrile 453.58
    aniline 488.03
    1,3-propanediol 409.96
    bromobenzene 684.04
    dibromomethane 1774.05
    1,1,2,2-tetrachloroethane 956.1
    2-methyl-cyclohexyl acetate 719.12
    tetrabutyl urea 333.38
    diisobutyl methanol 872.89
    2-phenylethanol 613.92
    styrene 405.6
    dioctyl adipate 393.76
    dimethyl sulfate 124.53
    ethyl butyrate 1461.04
    methyl lactate 136.68
    butyl lactate 334.1
    diethyl carbonate 578.14
    propanediol butyl ether 370.47
    triethyl orthoformate 822.01
    p-tert-butyltoluene 538.66
    methyl 4-tert-butylbenzoate 299.0
    morpholine 2143.08
    tert-butylamine 1237.02
    n-dodecanol 354.36
    dimethoxymethane 681.17
    ethylene carbonate 410.63
    cyrene 238.62
    2-ethoxyethyl acetate 581.03
    2-ethylhexyl acetate 1647.77
    1,2,4-trichlorobenzene 400.69
    4-methylpyridine 1091.53
    dibutyl ether 1628.27
    2,6-dimethyl-4-heptanol 872.89
    DEF 791.37
    dimethyl isosorbide 748.04
    tetrachloroethylene 666.36
    eugenol 253.27
    triacetin 348.01
    span 80 503.83
    1,4-butanediol 130.99
    1,1-dichloroethane 1365.34
    2-methyl-1-pentanol 737.12
    methyl formate 185.87
    2-methyl-1-butanol 1040.34
    n-decane 419.1
    butyronitrile 1490.0
    3,7-dimethyl-1-octanol 715.81
    1-chlorooctane 724.34
    1-chlorotetradecane 277.54
    n-nonane 530.26
    undecane 284.02
    tert-butylcyclohexane 397.23
    cyclooctane 735.69
    cyclopentanol 1056.61
    tetrahydropyran 3720.92
    tert-amyl methyl ether 1094.6
    2,5,8-trioxanonane 642.08
    1-hexene 2360.24
    2-isopropoxyethanol 422.5
    2,2,2-trifluoroethanol 57.28
    methyl butyrate 752.38

    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