1,4-Heptadiene, 3-methyl-

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  • Identifiers

    CAS number
    1603-01-6

    Molecular formula
    C8H14

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

    Safety labels

  • Odor profile

    Fragrance
    Green 66.98%
    Herbal 52.88%
    Citrus 42.99%
    Gassy 41.49%
    Fresh 40.39%
    Fruity 34.54%
    Woody 33.11%
    Floral 30.14%
    Leafy 30.06%
    Terpenic 27.47%

     

    Flavor
    Citrus 27.49%
    Oriental 20.82%
    Pumpkin 19.52%
    Low 19.45%
    Diterpene 19.32%
    Terpentine 18.92%
    Nitrile 18.89%
    Mouldy 18.86%
    Bloody 18.71%
    Biscuit 18.69%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.76 (weak base)

    Molecular weight
    110.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    110°C

    Flash point

    • 8.7 ˚C est.

  • Synonyms

    • 1,4-Heptadiene, 3-methyl-
    • 1603-01-6
    • RefChem:1053331
    • 3-METHYL-1,4-HEPTADIENE
    • (4E)-3-methylhepta-1,4-diene
    • 3-methyl-1,4-heptadiene,
    • SCHEMBL192036
    • SCHEMBL11163795
    • FBJNXQPYIFUANI-VOTSOKGWSA-N
    • (4E)-3-Methyl-1,4-heptadiene
    • DTXSID901364454
    • (4E)-3-Methyl-1,4-heptadiene #
    • NS00121239
    • 302587-78-6
    • 1603-01-6

  • Applications

    3-methyl-1,4-heptadiene (CAS 1603-01-6) is an unsaturated hydrocarbon primarily used as an industrial intermediate and a reactive diene in organic synthesis. It serves as a building block for the preparation of specialty polymers and resins, where its diene functionality enables polymerization and crosslinking. It is also used as a reactive feedstock in coatings and inks formulations, enabling post-application curing or crosslinking. The compound may be evaluated for fragrance applications as an odorant or perfumery ingredient, and it can be considered in other industrial manufacturing contexts where unsaturated dienes are advantageous. Its use is typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 300.81
    methanol 98.07
    isopropanol 345.8
    water 0.02
    ethyl acetate 450.92
    n-propanol 321.35
    acetone 362.16
    n-butanol 460.09
    acetonitrile 225.45
    DMF 204.1
    toluene 433.48
    isobutanol 293.03
    1,4-dioxane 737.72
    methyl acetate 295.2
    THF 1412.89
    2-butanone 494.01
    n-pentanol 325.2
    sec-butanol 469.23
    n-hexane 729.36
    ethylene glycol 15.91
    NMP 266.26
    cyclohexane 760.24
    DMSO 329.06
    n-butyl acetate 1384.72
    n-octanol 368.08
    chloroform 801.12
    n-propyl acetate 356.97
    acetic acid 114.64
    dichloromethane 755.32
    cyclohexanone 682.92
    propylene glycol 47.87
    isopropyl acetate 306.95
    DMAc 201.75
    2-ethoxyethanol 178.72
    isopentanol 454.36
    n-heptane 1346.71
    ethyl formate 175.14
    1,2-dichloroethane 521.7
    n-hexanol 1126.65
    2-methoxyethanol 229.81
    isobutyl acetate 250.92
    tetrachloromethane 257.01
    n-pentyl acetate 403.13
    transcutol 810.86
    n-heptanol 370.2
    ethylbenzene 253.59
    MIBK 338.94
    2-propoxyethanol 621.72
    tert-butanol 557.17
    MTBE 810.04
    2-butoxyethanol 289.17
    propionic acid 139.43
    o-xylene 240.07
    formic acid 9.16
    diethyl ether 873.68
    m-xylene 289.82
    p-xylene 278.99
    chlorobenzene 339.14
    dimethyl carbonate 55.84
    n-octane 291.07
    formamide 16.38
    cyclopentanone 624.45
    2-pentanone 488.72
    anisole 272.05
    cyclopentyl methyl ether 745.86
    gamma-butyrolactone 436.98
    1-methoxy-2-propanol 279.91
    pyridine 569.99
    3-pentanone 325.15
    furfural 281.46
    n-dodecane 137.99
    diethylene glycol 161.82
    diisopropyl ether 340.07
    tert-amyl alcohol 538.82
    acetylacetone 286.13
    n-hexadecane 154.34
    acetophenone 195.04
    methyl propionate 235.36
    isopentyl acetate 991.95
    trichloroethylene 660.69
    n-nonanol 318.16
    cyclohexanol 499.81
    benzyl alcohol 146.22
    2-ethylhexanol 1018.36
    isooctanol 315.8
    dipropyl ether 1539.56
    1,2-dichlorobenzene 269.65
    ethyl lactate 94.48
    propylene carbonate 298.95
    n-methylformamide 70.19
    2-pentanol 446.17
    n-pentane 547.09
    1-propoxy-2-propanol 726.49
    1-methoxy-2-propyl acetate 521.96
    2-(2-methoxypropoxy) propanol 287.88
    mesitylene 210.08
    ε-caprolactone 521.3
    p-cymene 379.03
    epichlorohydrin 624.87
    1,1,1-trichloroethane 654.31
    2-aminoethanol 50.09
    morpholine-4-carbaldehyde 271.48
    sulfolane 471.59
    2,2,4-trimethylpentane 192.78
    2-methyltetrahydrofuran 1350.19
    n-hexyl acetate 523.92
    isooctane 198.18
    2-(2-butoxyethoxy)ethanol 369.11
    sec-butyl acetate 248.68
    tert-butyl acetate 359.22
    decalin 246.89
    glycerin 47.14
    diglyme 610.12
    acrylic acid 75.36
    isopropyl myristate 267.2
    n-butyric acid 352.77
    acetyl acetate 179.39
    di(2-ethylhexyl) phthalate 165.64
    ethyl propionate 271.64
    nitromethane 154.02
    1,2-diethoxyethane 817.53
    benzonitrile 265.41
    trioctyl phosphate 151.11
    1-bromopropane 993.17
    gamma-valerolactone 473.86
    n-decanol 255.54
    triethyl phosphate 197.11
    4-methyl-2-pentanol 269.19
    propionitrile 312.05
    vinylene carbonate 193.78
    1,1,2-trichlorotrifluoroethane 208.91
    DMS 173.95
    cumene 180.89
    2-octanol 293.03
    2-hexanone 454.67
    octyl acetate 295.64
    limonene 733.36
    1,2-dimethoxyethane 534.03
    ethyl orthosilicate 219.55
    tributyl phosphate 181.45
    diacetone alcohol 293.56
    N,N-dimethylaniline 191.07
    acrylonitrile 203.96
    aniline 241.44
    1,3-propanediol 113.06
    bromobenzene 446.08
    dibromomethane 810.22
    1,1,2,2-tetrachloroethane 550.99
    2-methyl-cyclohexyl acetate 433.39
    tetrabutyl urea 229.63
    diisobutyl methanol 474.36
    2-phenylethanol 330.31
    styrene 281.75
    dioctyl adipate 280.15
    dimethyl sulfate 76.3
    ethyl butyrate 741.6
    methyl lactate 68.37
    butyl lactate 199.95
    diethyl carbonate 346.15
    propanediol butyl ether 196.03
    triethyl orthoformate 456.21
    p-tert-butyltoluene 361.46
    methyl 4-tert-butylbenzoate 236.58
    morpholine 790.12
    tert-butylamine 551.37
    n-dodecanol 214.02
    dimethoxymethane 243.28
    ethylene carbonate 193.93
    cyrene 160.69
    2-ethoxyethyl acetate 327.51
    2-ethylhexyl acetate 915.16
    1,2,4-trichlorobenzene 283.84
    4-methylpyridine 565.19
    dibutyl ether 877.62
    2,6-dimethyl-4-heptanol 474.36
    DEF 351.83
    dimethyl isosorbide 478.77
    tetrachloroethylene 330.75
    eugenol 193.41
    triacetin 245.18
    span 80 324.98
    1,4-butanediol 44.58
    1,1-dichloroethane 658.16
    2-methyl-1-pentanol 322.55
    methyl formate 55.43
    2-methyl-1-butanol 421.4
    n-decane 243.07
    butyronitrile 551.67
    3,7-dimethyl-1-octanol 436.16
    1-chlorooctane 440.73
    1-chlorotetradecane 191.15
    n-nonane 306.89
    undecane 171.11
    tert-butylcyclohexane 247.42
    cyclooctane 355.53
    cyclopentanol 401.81
    tetrahydropyran 1454.36
    tert-amyl methyl ether 581.47
    2,5,8-trioxanonane 423.4
    1-hexene 1097.74
    2-isopropoxyethanol 187.04
    2,2,2-trifluoroethanol 19.54
    methyl butyrate 363.01

    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