1,4-Heptadiene, 4-methyl-

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  • Identifiers

    CAS number
    13857-55-1

    Molecular formula
    C8H14

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

    Safety labels

  • Odor profile

    Fragrance
    Herbal 56.43%
    Citrus 52.07%
    Green 47.16%
    Gassy 46.09%
    Fresh 39.07%
    Floral 37.81%
    Fruity 36.74%
    Lemon 34.03%
    Terpenic 33.52%
    Tropical 30.89%

     

    Flavor
    Citrus 57.13%
    Green 43.22%
    Sweet 40.31%
    Herbal 38.58%
    Spicy 35.79%
    Woody 34.39%
    Floral 33.88%
    Fresh 30.55%
    Terpene 28.36%
    Lemon 28.11%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    9.68 (weak base)

    Molecular weight
    110.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    113°C

    Flash point

    • 14.02 ˚C est.

  • Synonyms

    • 13857-55-1
    • 1,4-Heptadiene, 4-methyl-
    • RefChem:1053332
    • 4-Methyl-1,4-heptadiene
    • (4E)-4-methylhepta-1,4-diene
    • (4E)-4-Methyl-1,4-heptadiene
    • SCHEMBL1206451
    • SCHEMBL10442071
    • SCHEMBL14759568
    • CHEBI:229275
    • NZXFAMRCCGUQGQ-BQYQJAHWSA-N
    • DTXSID101015851
    • (4E)-4-Methyl-1,4-heptadiene #
    • AKOS006275389
    • 13857-55-1

  • Applications

    1,4-Heptadiene, 4-methyl- (CAS 13857-55-1) is mainly used as an intermediate in organic synthesis and can function as a monomer or comonomer for specialty polymers; in coatings and inks, it may participate as a reactive component to enhance polymerization performance and material properties; in adhesives it can serve as a reactive building block for crosslinking and network formation; it is also used as a precursor in broader industrial manufacturing and formulation development, and is often evaluated in research and development to create new materials based on diene chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 939.76
    methanol 497.42
    isopropanol 758.41
    water 0.07
    ethyl acetate 864.39
    n-propanol 814.16
    acetone 788.87
    n-butanol 1098.13
    acetonitrile 558.97
    DMF 419.45
    toluene 665.21
    isobutanol 633.72
    1,4-dioxane 1578.51
    methyl acetate 558.41
    THF 2811.99
    2-butanone 838.28
    n-pentanol 694.65
    sec-butanol 839.82
    n-hexane 1407.63
    ethylene glycol 53.22
    NMP 552.79
    cyclohexane 1682.96
    DMSO 586.83
    n-butyl acetate 2256.2
    n-octanol 644.28
    chloroform 1444.64
    n-propyl acetate 596.64
    acetic acid 353.44
    dichloromethane 1324.09
    cyclohexanone 1294.73
    propylene glycol 113.12
    isopropyl acetate 515.42
    DMAc 342.18
    2-ethoxyethanol 400.13
    isopentanol 866.98
    n-heptane 2671.75
    ethyl formate 368.39
    1,2-dichloroethane 871.87
    n-hexanol 2469.05
    2-methoxyethanol 569.51
    isobutyl acetate 391.62
    tetrachloromethane 481.82
    n-pentyl acetate 608.95
    transcutol 1362.17
    n-heptanol 681.1
    ethylbenzene 320.16
    MIBK 526.7
    2-propoxyethanol 1368.06
    tert-butanol 1029.71
    MTBE 1271.85
    2-butoxyethanol 533.05
    propionic acid 337.46
    o-xylene 326.38
    formic acid 41.78
    diethyl ether 1962.61
    m-xylene 431.2
    p-xylene 355.98
    chlorobenzene 545.0
    dimethyl carbonate 100.11
    n-octane 467.43
    formamide 54.6
    cyclopentanone 1105.4
    2-pentanone 914.2
    anisole 390.71
    cyclopentyl methyl ether 1448.42
    gamma-butyrolactone 800.36
    1-methoxy-2-propanol 503.19
    pyridine 934.33
    3-pentanone 604.42
    furfural 474.43
    n-dodecane 202.25
    diethylene glycol 360.72
    diisopropyl ether 608.08
    tert-amyl alcohol 872.67
    acetylacetone 451.55
    n-hexadecane 229.29
    acetophenone 263.91
    methyl propionate 440.16
    isopentyl acetate 1488.07
    trichloroethylene 1008.19
    n-nonanol 542.43
    cyclohexanol 995.26
    benzyl alcohol 233.23
    2-ethylhexanol 1789.27
    isooctanol 509.16
    dipropyl ether 2806.75
    1,2-dichlorobenzene 373.0
    ethyl lactate 141.92
    propylene carbonate 494.14
    n-methylformamide 191.08
    2-pentanol 835.96
    n-pentane 1191.17
    1-propoxy-2-propanol 1353.01
    1-methoxy-2-propyl acetate 775.51
    2-(2-methoxypropoxy) propanol 450.03
    mesitylene 280.21
    ε-caprolactone 916.2
    p-cymene 527.58
    epichlorohydrin 1011.93
    1,1,1-trichloroethane 1021.05
    2-aminoethanol 152.96
    morpholine-4-carbaldehyde 539.68
    sulfolane 756.07
    2,2,4-trimethylpentane 295.58
    2-methyltetrahydrofuran 2579.84
    n-hexyl acetate 814.61
    isooctane 285.99
    2-(2-butoxyethoxy)ethanol 581.75
    sec-butyl acetate 376.7
    tert-butyl acetate 546.41
    decalin 382.9
    glycerin 106.99
    diglyme 971.33
    acrylic acid 178.6
    isopropyl myristate 388.78
    n-butyric acid 792.3
    acetyl acetate 328.33
    di(2-ethylhexyl) phthalate 245.97
    ethyl propionate 423.48
    nitromethane 349.72
    1,2-diethoxyethane 1345.06
    benzonitrile 399.68
    trioctyl phosphate 227.39
    1-bromopropane 1582.4
    gamma-valerolactone 879.87
    n-decanol 410.88
    triethyl phosphate 269.48
    4-methyl-2-pentanol 438.41
    propionitrile 635.32
    vinylene carbonate 327.32
    1,1,2-trichlorotrifluoroethane 372.09
    DMS 259.58
    cumene 223.86
    2-octanol 480.28
    2-hexanone 773.47
    octyl acetate 458.98
    limonene 1156.51
    1,2-dimethoxyethane 1018.1
    ethyl orthosilicate 325.17
    tributyl phosphate 274.74
    diacetone alcohol 447.29
    N,N-dimethylaniline 258.36
    acrylonitrile 380.84
    aniline 417.7
    1,3-propanediol 290.78
    bromobenzene 634.41
    dibromomethane 1385.78
    1,1,2,2-tetrachloroethane 827.78
    2-methyl-cyclohexyl acetate 635.97
    tetrabutyl urea 345.68
    diisobutyl methanol 738.51
    2-phenylethanol 532.19
    styrene 371.5
    dioctyl adipate 394.01
    dimethyl sulfate 119.93
    ethyl butyrate 1129.53
    methyl lactate 120.84
    butyl lactate 296.22
    diethyl carbonate 490.62
    propanediol butyl ether 337.6
    triethyl orthoformate 667.57
    p-tert-butyltoluene 483.5
    methyl 4-tert-butylbenzoate 318.56
    morpholine 1674.68
    tert-butylamine 950.48
    n-dodecanol 340.23
    dimethoxymethane 510.54
    ethylene carbonate 347.72
    cyrene 247.07
    2-ethoxyethyl acetate 496.34
    2-ethylhexyl acetate 1347.59
    1,2,4-trichlorobenzene 390.67
    4-methylpyridine 931.39
    dibutyl ether 1384.44
    2,6-dimethyl-4-heptanol 738.51
    DEF 667.26
    dimethyl isosorbide 724.82
    tetrachloroethylene 586.28
    eugenol 271.01
    triacetin 353.02
    span 80 508.42
    1,4-butanediol 109.77
    1,1-dichloroethane 1069.61
    2-methyl-1-pentanol 604.45
    methyl formate 144.15
    2-methyl-1-butanol 789.03
    n-decane 383.41
    butyronitrile 1117.24
    3,7-dimethyl-1-octanol 673.61
    1-chlorooctane 662.92
    1-chlorotetradecane 270.17
    n-nonane 502.62
    undecane 262.68
    tert-butylcyclohexane 365.32
    cyclooctane 659.5
    cyclopentanol 845.21
    tetrahydropyran 2938.19
    tert-amyl methyl ether 876.18
    2,5,8-trioxanonane 651.96
    1-hexene 1876.23
    2-isopropoxyethanol 356.26
    2,2,2-trifluoroethanol 51.36
    methyl butyrate 589.28

    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