1,2-Butadiene

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  • Identifiers

    CAS number
    590-19-2

    Molecular formula
    C4H6

    SMILES
    CC=C=C

    Safety labels

    Flammable
    Flammable

    Compressed Gas
    Compressed Gas

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Pungent 60.31%
    Gassy 49.65%
    Green 40.74%
    Fruity 40.29%
    Ethereal 37.96%
    Sharp 37.1%
    Nutty 30.99%
    Alliaceous 25.56%
    Fresh 23.85%
    Musty 18.96%

     

    Flavor
    Pungent 38.72%
    Green 24.57%
    Citrus 22.12%
    Mustard 20.75%
    Gasoline 20.28%
    Rotten 20.09%
    Sweet 19.7%
    Oriental 19.45%
    Tar 18.8%
    Pumpkin 18.75%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    6.83 (neutral)

    Molecular weight
    54.09 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -136.2 °C

    Boiling point

    • 10.9 °C

    Flash point

    • -64.65 ˚C est.

    Solubility expt.

    • Insol in water; very sol in benzene; miscible in alcohol and ether

  • Synonyms

    • 1,2-BUTADIENE
    • buta-1,2-diene
    • Allene, methyl-
    • Methylajoene
    • HSDB 5705
    • UNII-2AZI943A8R
    • 2AZI943A8R
    • EINECS 209-674-2
    • CH2=C=CHCH3
    • 1,2-BUTADIENE [HSDB]
    • DTXSID5027225
    • CHEBI:39480
    • EC 209-674-2
    • 1Methylallene
    • Allene, methyl
    • RefChem:71747
    • DTXCID707225
    • InChI=1/C4H6/c1-3-4-2/h4H,1H2,2H
    • QNRMTGGDHLBXQZ-UHFFFAOYSA-N
    • Methylallene
    • 590-19-2
    • 1-Methylallene
    • 1,2-butadien
    • Buta-1,2-dien
    • MFCD00039911
    • CH2=C=CH-CH3
    • SCHEMBL21431
    • SCHEMBL232975
    • SCHEMBL648979
    • SCHEMBL847094
    • SCHEMBL1637454
    • SCHEMBL5729420
    • SCHEMBL16702938
    • SCHEMBL17316206
    • SCHEMBL18042130
    • SCHEMBL18042137
    • 1,2-Butadiene, >=97.0%
    • 1,2-Butadiene, >=99.0% (GC)
    • B0856
    • NS00002160
    • Q161451
    • 590-19-2

  • Applications

    1,2-Butadiene (CAS 590-19-2) is primarily used as an organic synthesis intermediate, enabling formation of cyclic and allene-containing structures via cumulenic and cycloaddition chemistry; serves as a feedstock for specialty polymers such as polyallenes and other advanced materials; applied in research and development in polymer science and materials engineering; also considered a building block in the synthesis of more complex compounds for pharmaceutical and agrochemical applications in an R&D context; handled under controlled processing and in accordance with applicable safety and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 195.41
    methanol 146.02
    isopropanol 143.54
    water 0.42
    ethyl acetate 318.23
    n-propanol 197.19
    acetone 116.61
    n-butanol 203.37
    acetonitrile 211.97
    DMF 143.03
    toluene 157.01
    isobutanol 122.69
    1,4-dioxane 349.58
    methyl acetate 215.68
    THF 333.81
    2-butanone 199.04
    n-pentanol 159.97
    sec-butanol 209.37
    n-hexane 140.53
    ethylene glycol 28.6
    NMP 157.97
    cyclohexane 102.19
    DMSO 123.51
    n-butyl acetate 283.45
    n-octanol 104.59
    chloroform 667.57
    n-propyl acetate 146.57
    acetic acid 122.35
    dichloromethane 479.77
    cyclohexanone 187.94
    propylene glycol 56.41
    isopropyl acetate 160.33
    DMAc 181.77
    2-ethoxyethanol 146.44
    isopentanol 161.15
    n-heptane 157.55
    ethyl formate 95.49
    1,2-dichloroethane 251.36
    n-hexanol 235.58
    2-methoxyethanol 176.79
    isobutyl acetate 83.57
    tetrachloromethane 188.32
    n-pentyl acetate 132.57
    transcutol 494.89
    n-heptanol 107.43
    ethylbenzene 95.34
    MIBK 108.61
    2-propoxyethanol 241.59
    tert-butanol 188.8
    MTBE 225.96
    2-butoxyethanol 125.84
    propionic acid 155.38
    o-xylene 107.26
    formic acid 28.92
    diethyl ether 378.61
    m-xylene 106.02
    p-xylene 102.75
    chlorobenzene 178.76
    dimethyl carbonate 48.7
    n-octane 49.63
    formamide 45.5
    cyclopentanone 184.76
    2-pentanone 175.83
    anisole 151.2
    cyclopentyl methyl ether 194.27
    gamma-butyrolactone 184.3
    1-methoxy-2-propanol 170.64
    pyridine 330.36
    3-pentanone 173.24
    furfural 190.13
    n-dodecane 26.93
    diethylene glycol 113.18
    diisopropyl ether 114.89
    tert-amyl alcohol 227.77
    acetylacetone 143.73
    n-hexadecane 28.72
    acetophenone 113.8
    methyl propionate 176.5
    isopentyl acetate 184.95
    trichloroethylene 427.21
    n-nonanol 100.16
    cyclohexanol 145.67
    benzyl alcohol 103.03
    2-ethylhexanol 187.3
    isooctanol 90.32
    dipropyl ether 292.49
    1,2-dichlorobenzene 142.22
    ethyl lactate 56.38
    propylene carbonate 113.39
    n-methylformamide 81.65
    2-pentanol 166.48
    n-pentane 114.82
    1-propoxy-2-propanol 231.73
    1-methoxy-2-propyl acetate 175.75
    2-(2-methoxypropoxy) propanol 135.18
    mesitylene 66.62
    ε-caprolactone 202.61
    p-cymene 86.29
    epichlorohydrin 258.35
    1,1,1-trichloroethane 334.27
    2-aminoethanol 80.6
    morpholine-4-carbaldehyde 203.23
    sulfolane 149.1
    2,2,4-trimethylpentane 49.53
    2-methyltetrahydrofuran 324.3
    n-hexyl acetate 157.32
    isooctane 37.0
    2-(2-butoxyethoxy)ethanol 182.28
    sec-butyl acetate 111.62
    tert-butyl acetate 154.73
    decalin 55.56
    glycerin 59.39
    diglyme 288.68
    acrylic acid 111.92
    isopropyl myristate 77.11
    n-butyric acid 220.7
    acetyl acetate 149.99
    di(2-ethylhexyl) phthalate 57.22
    ethyl propionate 152.53
    nitromethane 160.48
    1,2-diethoxyethane 329.84
    benzonitrile 146.51
    trioctyl phosphate 41.76
    1-bromopropane 300.66
    gamma-valerolactone 222.54
    n-decanol 75.89
    triethyl phosphate 70.19
    4-methyl-2-pentanol 96.13
    propionitrile 225.45
    vinylene carbonate 109.73
    1,1,2-trichlorotrifluoroethane 178.14
    DMS 100.39
    cumene 66.51
    2-octanol 78.13
    2-hexanone 143.24
    octyl acetate 96.35
    limonene 131.91
    1,2-dimethoxyethane 231.33
    ethyl orthosilicate 82.78
    tributyl phosphate 55.76
    diacetone alcohol 140.09
    N,N-dimethylaniline 103.03
    acrylonitrile 208.86
    aniline 161.0
    1,3-propanediol 100.51
    bromobenzene 194.41
    dibromomethane 399.36
    1,1,2,2-tetrachloroethane 338.99
    2-methyl-cyclohexyl acetate 115.68
    tetrabutyl urea 67.22
    diisobutyl methanol 106.14
    2-phenylethanol 134.75
    styrene 122.14
    dioctyl adipate 88.37
    dimethyl sulfate 67.62
    ethyl butyrate 216.49
    methyl lactate 62.51
    butyl lactate 75.74
    diethyl carbonate 119.22
    propanediol butyl ether 84.21
    triethyl orthoformate 146.55
    p-tert-butyltoluene 80.94
    methyl 4-tert-butylbenzoate 105.72
    morpholine 373.11
    tert-butylamine 161.67
    n-dodecanol 61.93
    dimethoxymethane 120.96
    ethylene carbonate 95.69
    cyrene 71.28
    2-ethoxyethyl acetate 162.24
    2-ethylhexyl acetate 170.13
    1,2,4-trichlorobenzene 165.3
    4-methylpyridine 265.68
    dibutyl ether 193.74
    2,6-dimethyl-4-heptanol 106.14
    DEF 206.95
    dimethyl isosorbide 171.98
    tetrachloroethylene 261.86
    eugenol 97.82
    triacetin 121.37
    span 80 135.0
    1,4-butanediol 40.4
    1,1-dichloroethane 288.2
    2-methyl-1-pentanol 153.44
    methyl formate 45.32
    2-methyl-1-butanol 172.3
    n-decane 47.3
    butyronitrile 215.1
    3,7-dimethyl-1-octanol 112.94
    1-chlorooctane 102.42
    1-chlorotetradecane 45.69
    n-nonane 51.46
    undecane 33.81
    tert-butylcyclohexane 55.52
    cyclooctane 52.56
    cyclopentanol 122.61
    tetrahydropyran 359.68
    tert-amyl methyl ether 206.98
    2,5,8-trioxanonane 212.29
    1-hexene 251.59
    2-isopropoxyethanol 123.25
    2,2,2-trifluoroethanol 39.4
    methyl butyrate 161.57

    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