1,4-Pentadiene, 3-methyl-

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  • Identifiers

    CAS number
    1115-08-8

    Molecular formula
    C6H10

    SMILES
    CC(C=C)C=C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 61.56%
    Herbal 48.31%
    Fruity 45.23%
    Gassy 37.54%
    Fresh 34.37%
    Pungent 34.14%
    Citrus 30.67%
    Spicy 28.99%
    Terpenic 24.77%
    Woody 24.44%

     

    Flavor
    Oriental 20.69%
    Mouldy 19.74%
    Nitrile 19.43%
    Pumpkin 19.23%
    Ocimene 19.03%
    Citrus 18.65%
    Citric 18.56%
    Low 18.55%
    Diterpene 18.42%
    Glue 18.39%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.26 (weak base)

    Molecular weight
    82.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    53°C

    Flash point

    • -31.55 ˚C est.

  • Synonyms

    • 3-Methyl-1,4-pentadiene
    • 3-Methylpenta-1,4-diene
    • 1115-08-8
    • 1,4-Pentadiene, 3-methyl-
    • EINECS 214-221-7
    • AO4JZ46543
    • DTXSID6061496
    • RefChem:417005
    • DTXCID7033230
    • InChI=1/C6H10/c1-4-6(3)5-2/h4-6H,1-2H2,3H
    • SCHEMBL315431
    • SCHEMBL834272
    • SCHEMBL836316
    • UNII-AO4JZ46543
    • SCHEMBL2910526
    • SCHEMBL5881335
    • SCHEMBL8465426
    • CH2=CHCH(CH3)CH=CH2
    • AKOS025294093
    • 3-Methyl-1,4-pentadiene, >=98.5%
    • DB-279146
    • NS00023573
    • 1115-08-8

  • Applications

    1,4-Pentadiene, 3-methyl-, CAS 1115-08-8 is a useful building block in organic synthesis and industrial manufacturing. In the polymers/plastics sector, it is used as a monomer or building block for functional polymer systems. In coatings/inks, it can participate as a reactive monomer for UV-curable resins and crosslinkable formulations. In fragrance and flavor chemistry, it is used as an intermediate to prepare aroma compounds. In adhesives, it can act as a crosslinking component to improve polymer networks. More broadly, in industrial manufacturing, it is evaluated as a versatile building block for the synthesis of specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 113.91
    methanol 78.2
    isopropanol 82.9
    water 0.08
    ethyl acetate 219.04
    n-propanol 117.45
    acetone 99.67
    n-butanol 168.57
    acetonitrile 92.28
    DMF 67.73
    toluene 122.26
    isobutanol 78.69
    1,4-dioxane 264.58
    methyl acetate 131.14
    THF 505.41
    2-butanone 163.67
    n-pentanol 119.49
    sec-butanol 125.26
    n-hexane 209.61
    ethylene glycol 8.01
    NMP 147.77
    cyclohexane 175.68
    DMSO 84.57
    n-butyl acetate 530.0
    n-octanol 89.12
    chloroform 405.8
    n-propyl acetate 163.11
    acetic acid 62.07
    dichloromethane 327.1
    cyclohexanone 242.43
    propylene glycol 17.43
    isopropyl acetate 139.29
    DMAc 87.38
    2-ethoxyethanol 93.95
    isopentanol 134.54
    n-heptane 304.78
    ethyl formate 77.65
    1,2-dichloroethane 201.68
    n-hexanol 311.63
    2-methoxyethanol 105.25
    isobutyl acetate 100.78
    tetrachloromethane 136.38
    n-pentyl acetate 159.97
    transcutol 415.56
    n-heptanol 97.99
    ethylbenzene 68.55
    MIBK 106.55
    2-propoxyethanol 251.44
    tert-butanol 125.63
    MTBE 214.94
    2-butoxyethanol 115.33
    propionic acid 73.22
    o-xylene 71.65
    formic acid 11.47
    diethyl ether 357.62
    m-xylene 75.87
    p-xylene 79.2
    chlorobenzene 137.08
    dimethyl carbonate 23.73
    n-octane 72.75
    formamide 16.31
    cyclopentanone 237.22
    2-pentanone 177.14
    anisole 102.19
    cyclopentyl methyl ether 270.74
    gamma-butyrolactone 184.76
    1-methoxy-2-propanol 97.47
    pyridine 211.5
    3-pentanone 143.15
    furfural 158.05
    n-dodecane 33.06
    diethylene glycol 76.45
    diisopropyl ether 120.71
    tert-amyl alcohol 151.21
    acetylacetone 117.32
    n-hexadecane 36.23
    acetophenone 82.5
    methyl propionate 107.8
    isopentyl acetate 348.59
    trichloroethylene 289.95
    n-nonanol 88.88
    cyclohexanol 148.03
    benzyl alcohol 59.76
    2-ethylhexanol 279.82
    isooctanol 84.75
    dipropyl ether 486.65
    1,2-dichlorobenzene 118.41
    ethyl lactate 41.01
    propylene carbonate 134.32
    n-methylformamide 36.27
    2-pentanol 136.31
    n-pentane 157.59
    1-propoxy-2-propanol 270.8
    1-methoxy-2-propyl acetate 215.68
    2-(2-methoxypropoxy) propanol 116.91
    mesitylene 55.67
    ε-caprolactone 236.36
    p-cymene 97.21
    epichlorohydrin 243.57
    1,1,1-trichloroethane 249.43
    2-aminoethanol 25.77
    morpholine-4-carbaldehyde 136.81
    sulfolane 172.56
    2,2,4-trimethylpentane 56.26
    2-methyltetrahydrofuran 449.11
    n-hexyl acetate 177.19
    isooctane 46.0
    2-(2-butoxyethoxy)ethanol 160.5
    sec-butyl acetate 120.8
    tert-butyl acetate 151.3
    decalin 70.67
    glycerin 20.05
    diglyme 260.2
    acrylic acid 44.16
    isopropyl myristate 88.25
    n-butyric acid 162.88
    acetyl acetate 103.41
    di(2-ethylhexyl) phthalate 56.87
    ethyl propionate 130.57
    nitromethane 75.01
    1,2-diethoxyethane 390.67
    benzonitrile 103.58
    trioctyl phosphate 47.95
    1-bromopropane 323.03
    gamma-valerolactone 207.13
    n-decanol 71.98
    triethyl phosphate 95.33
    4-methyl-2-pentanol 82.21
    propionitrile 119.52
    vinylene carbonate 93.18
    1,1,2-trichlorotrifluoroethane 105.25
    DMS 77.24
    cumene 54.74
    2-octanol 70.61
    2-hexanone 182.66
    octyl acetate 98.75
    limonene 182.75
    1,2-dimethoxyethane 210.9
    ethyl orthosilicate 110.84
    tributyl phosphate 70.38
    diacetone alcohol 109.08
    N,N-dimethylaniline 65.04
    acrylonitrile 84.05
    aniline 97.46
    1,3-propanediol 48.52
    bromobenzene 152.68
    dibromomethane 307.94
    1,1,2,2-tetrachloroethane 246.28
    2-methyl-cyclohexyl acetate 177.41
    tetrabutyl urea 77.23
    diisobutyl methanol 137.88
    2-phenylethanol 122.95
    styrene 83.93
    dioctyl adipate 96.02
    dimethyl sulfate 33.03
    ethyl butyrate 332.08
    methyl lactate 30.63
    butyl lactate 81.13
    diethyl carbonate 160.26
    propanediol butyl ether 66.14
    triethyl orthoformate 236.9
    p-tert-butyltoluene 93.97
    methyl 4-tert-butylbenzoate 84.04
    morpholine 282.26
    tert-butylamine 120.6
    n-dodecanol 60.8
    dimethoxymethane 83.83
    ethylene carbonate 88.3
    cyrene 67.44
    2-ethoxyethyl acetate 157.6
    2-ethylhexyl acetate 339.67
    1,2,4-trichlorobenzene 130.54
    4-methylpyridine 193.34
    dibutyl ether 273.65
    2,6-dimethyl-4-heptanol 137.88
    DEF 162.96
    dimethyl isosorbide 217.07
    tetrachloroethylene 174.72
    eugenol 77.6
    triacetin 107.94
    span 80 117.63
    1,4-butanediol 18.53
    1,1-dichloroethane 224.51
    2-methyl-1-pentanol 122.96
    methyl formate 24.33
    2-methyl-1-butanol 134.88
    n-decane 59.06
    butyronitrile 178.91
    3,7-dimethyl-1-octanol 116.62
    1-chlorooctane 112.49
    1-chlorotetradecane 51.11
    n-nonane 68.39
    undecane 41.69
    tert-butylcyclohexane 66.88
    cyclooctane 83.83
    cyclopentanol 117.5
    tetrahydropyran 440.13
    tert-amyl methyl ether 182.19
    2,5,8-trioxanonane 189.21
    1-hexene 312.87
    2-isopropoxyethanol 80.17
    2,2,2-trifluoroethanol 16.17
    methyl butyrate 158.39

    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