1,3-Pentadiene

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  • Identifiers

    CAS number
    504-60-9

    Molecular formula
    C5H8

    SMILES
    C/C=C/C=C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 70.3%
    Fruity 48.95%
    Gassy 48.69%
    Pungent 40.61%
    Vegetable 32.69%
    Fresh 32.31%
    Herbal 31.22%
    Sweet 29.51%
    Nutty 27.95%
    Sharp 26.84%

     

    Flavor
    Sweet 30.83%
    Citrus 27.22%
    Green 24.92%
    Oriental 20.96%
    Pungent 20.86%
    Pumpkin 20.4%
    Gasoline 19.62%
    Tar 19.5%
    Nitrile 19.41%
    Almond shell 19.32%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.56 (weak base)

    Molecular weight
    68.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -222 °F (USCG, 1999)
    • -87.5 °C
    • -87 °C

    Boiling point

    • 109 °F at 760 mmHg (NFPA, 2010)
    • 42 °C

    Flash point

    • -39.19 ˚C est.
    • -20 °F (USCG, 1999)
    • -29 °C (CLOSED CUP)
    • -28 °C c.c.

    Solubility expt.

    • SOL IN ALL PROP IN ALC, ETHER, ACETONE, BENZENE, HEPTANE, & CARBON TETRACHLORIDE
    • MISCIBLE WITH ALCOHOL, ETHER, ACETONE, BENZENE
    • Water solubility of >341 mg/l at room temperature.
    • Solubility in water, g/100ml: 0.069 (very poor)

  • Synonyms

    • 1,3-PENTADIENE
    • trans-1,3-Pentadiene
    • trans-Piperylene
    • 2004-70-8
    • (3E)-penta-1,3-diene
    • 1,3-Pentadiene, (3E)-
    • (E)-1,3-Pentadiene
    • Piperylene
    • 504-60-9
    • 1-Methylbutadiene
    • trans-1-Methylbutadiene
    • trans-Penta-1,3-diene
    • (3E)-1,3-Pentadiene
    • RCRA waste number U186
    • 1,3-PENTADIENE, (E)-
    • Pentadiene
    • 00OA1GPF8R
    • (E)-CH2=CHCH=CHCH3
    • NSC-73901
    • trans-1,3-Pentadiene (stabilized with TBC)
    • CCRIS 8964
    • CH2=CHCH=CHCH3
    • Pentadiene, 1,3-
    • HSDB 6063
    • HSDB 6139
    • EINECS 207-995-2
    • EINECS 217-909-5
    • NSC 73901
    • RCRA waste no. U186
    • UNII-00OA1GPF8R
    • BRN 1523657
    • BRN 1523659
    • UNII-FW963NF88B
    • 41050-31-1
    • (e)-piperylene
    • E-1,3-pentadiene
    • E-1, 3-pentadiene
    • 1,trans-3-Pentadiene
    • PIPERYLENE, TRANS-
    • EC 207-995-2
    • 4-01-00-00994 (Beilstein Handbook Reference)
    • 4-01-00-00995 (Beilstein Handbook Reference)
    • 1,3-TRANS-PENTADIENE
    • FW963NF88B
    • trans-1,3-Pentadiene, 90%
    • CHEBI:74165
    • DTXSID50858710
    • NSC73901
    • AKOS015913480
    • TRANS-1-METHYL-1,3-BUTADIENE
    • FP138597
    • 1,3-PENTADIENE (3E)-FORM [MI]
    • trans-1,3-Pentadiene, analytical standard
    • NS00002139
    • P0647
    • P1841
    • D91991
    • Q126292

  • Applications

    1,3-Pentadiene (CAS 504-60-9) is a conjugated diene primarily used as a monomer in polymerization to produce conjugated polymers and copolymers with elastic properties for plastics and rubber applications. It is also an input feedstock for resins and composite materials used in coatings and inks, and can serve as an intermediate in the manufacture of adhesives. Additionally, given its dienic reactivity, it is considered a precursor in research and development for advanced polymer architectures and various organic transformations in industrial chemical synthesis. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1384.71
    methanol 907.96
    isopropanol 944.44
    water 0.18
    ethyl acetate 1593.51
    n-propanol 1146.77
    acetone 1377.62
    n-butanol 1363.48
    acetonitrile 931.64
    DMF 602.6
    toluene 712.56
    isobutanol 752.71
    1,4-dioxane 1827.09
    methyl acetate 949.25
    THF 3314.35
    2-butanone 1306.16
    n-pentanol 944.51
    sec-butanol 1019.63
    n-hexane 1513.77
    ethylene glycol 85.83
    NMP 841.2
    cyclohexane 1410.8
    DMSO 954.53
    n-butyl acetate 3410.61
    n-octanol 478.18
    chloroform 1997.07
    n-propyl acetate 901.16
    acetic acid 646.09
    dichloromethane 1857.84
    cyclohexanone 1668.18
    propylene glycol 144.31
    isopropyl acetate 817.75
    DMAc 429.68
    2-ethoxyethanol 571.94
    isopentanol 988.5
    n-heptane 1844.37
    ethyl formate 573.62
    1,2-dichloroethane 1240.68
    n-hexanol 2250.98
    2-methoxyethanol 815.85
    isobutyl acetate 498.73
    tetrachloromethane 646.57
    n-pentyl acetate 691.14
    transcutol 1829.12
    n-heptanol 519.22
    ethylbenzene 314.83
    MIBK 654.11
    2-propoxyethanol 1635.56
    tert-butanol 1078.71
    MTBE 1409.14
    2-butoxyethanol 557.46
    propionic acid 606.85
    o-xylene 310.13
    formic acid 100.49
    diethyl ether 2763.45
    m-xylene 382.62
    p-xylene 339.72
    chlorobenzene 712.58
    dimethyl carbonate 156.83
    n-octane 362.54
    formamide 133.58
    cyclopentanone 1575.45
    2-pentanone 1421.65
    anisole 456.61
    cyclopentyl methyl ether 1850.1
    gamma-butyrolactone 1206.63
    1-methoxy-2-propanol 648.23
    pyridine 1230.26
    3-pentanone 934.88
    furfural 732.07
    n-dodecane 155.18
    diethylene glycol 516.87
    diisopropyl ether 749.72
    tert-amyl alcohol 922.49
    acetylacetone 796.8
    n-hexadecane 170.64
    acetophenone 303.11
    methyl propionate 746.03
    isopentyl acetate 1852.25
    trichloroethylene 1468.75
    n-nonanol 415.15
    cyclohexanol 1167.73
    benzyl alcohol 271.97
    2-ethylhexanol 1653.06
    isooctanol 383.67
    dipropyl ether 2837.33
    1,2-dichlorobenzene 452.69
    ethyl lactate 173.65
    propylene carbonate 684.3
    n-methylformamide 344.93
    2-pentanol 1051.1
    n-pentane 1219.56
    1-propoxy-2-propanol 1545.28
    1-methoxy-2-propyl acetate 1038.98
    2-(2-methoxypropoxy) propanol 392.42
    mesitylene 243.75
    ε-caprolactone 1275.79
    p-cymene 393.01
    epichlorohydrin 1404.02
    1,1,1-trichloroethane 1286.71
    2-aminoethanol 232.51
    morpholine-4-carbaldehyde 731.06
    sulfolane 1006.36
    2,2,4-trimethylpentane 262.64
    2-methyltetrahydrofuran 3062.38
    n-hexyl acetate 808.47
    isooctane 259.92
    2-(2-butoxyethoxy)ethanol 587.79
    sec-butyl acetate 566.01
    tert-butyl acetate 778.47
    decalin 321.09
    glycerin 139.58
    diglyme 986.18
    acrylic acid 339.15
    isopropyl myristate 323.34
    n-butyric acid 1159.91
    acetyl acetate 587.2
    di(2-ethylhexyl) phthalate 187.6
    ethyl propionate 655.78
    nitromethane 723.2
    1,2-diethoxyethane 1989.34
    benzonitrile 441.02
    trioctyl phosphate 169.55
    1-bromopropane 2066.39
    gamma-valerolactone 1184.63
    n-decanol 329.71
    triethyl phosphate 295.7
    4-methyl-2-pentanol 465.43
    propionitrile 888.25
    vinylene carbonate 480.34
    1,1,2-trichlorotrifluoroethane 513.24
    DMS 327.07
    cumene 185.45
    2-octanol 367.75
    2-hexanone 1041.66
    octyl acetate 399.13
    limonene 928.87
    1,2-dimethoxyethane 1201.09
    ethyl orthosilicate 349.75
    tributyl phosphate 237.87
    diacetone alcohol 579.97
    N,N-dimethylaniline 240.7
    acrylonitrile 597.37
    aniline 561.26
    1,3-propanediol 424.31
    bromobenzene 787.73
    dibromomethane 1834.7
    1,1,2,2-tetrachloroethane 1070.67
    2-methyl-cyclohexyl acetate 673.04
    tetrabutyl urea 288.14
    diisobutyl methanol 669.6
    2-phenylethanol 568.83
    styrene 414.1
    dioctyl adipate 319.6
    dimethyl sulfate 180.1
    ethyl butyrate 1580.53
    methyl lactate 172.67
    butyl lactate 302.64
    diethyl carbonate 628.0
    propanediol butyl ether 309.38
    triethyl orthoformate 857.45
    p-tert-butyltoluene 362.53
    methyl 4-tert-butylbenzoate 252.48
    morpholine 1926.44
    tert-butylamine 922.08
    n-dodecanol 276.47
    dimethoxymethane 741.72
    ethylene carbonate 469.91
    cyrene 231.73
    2-ethoxyethyl acetate 621.58
    2-ethylhexyl acetate 1708.14
    1,2,4-trichlorobenzene 457.84
    4-methylpyridine 1116.28
    dibutyl ether 1416.98
    2,6-dimethyl-4-heptanol 669.6
    DEF 1027.73
    dimethyl isosorbide 717.0
    tetrachloroethylene 807.47
    eugenol 241.95
    triacetin 368.83
    span 80 436.38
    1,4-butanediol 153.07
    1,1-dichloroethane 1473.81
    2-methyl-1-pentanol 754.06
    methyl formate 248.76
    2-methyl-1-butanol 965.72
    n-decane 287.43
    butyronitrile 1405.68
    3,7-dimethyl-1-octanol 571.77
    1-chlorooctane 576.62
    1-chlorotetradecane 221.31
    n-nonane 363.11
    undecane 199.72
    tert-butylcyclohexane 300.16
    cyclooctane 510.73
    cyclopentanol 952.91
    tetrahydropyran 3116.08
    tert-amyl methyl ether 1068.67
    2,5,8-trioxanonane 638.0
    1-hexene 2289.09
    2-isopropoxyethanol 432.79
    2,2,2-trifluoroethanol 112.56
    methyl butyrate 877.91

    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

Botanical

Name CAS Botanical Proportion
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.02%