1,3-Butadiene

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  • Identifiers

    CAS number
    106-99-0

    Molecular formula
    C4H6

    SMILES
    C=CC=C

    Safety labels

    Flammable
    Flammable

    Compressed Gas
    Compressed Gas

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Gassy 51.89%
    Pungent 47.89%
    Green 41.81%
    Fruity 30.09%
    Sharp 26.01%
    Alliaceous 23.67%
    Odorless 23.56%
    Ethereal 21.08%
    Fresh 18.26%
    Vegetable 17.99%

     

    Flavor
    Rotten 19.31%
    Garlic 18.88%
    Pungent 18.41%
    Nitrile 18.37%
    Formyl 18.07%
    Oriental 17.97%
    Tar 17.88%
    Tarry 17.57%
    Pumpkin 17.37%
    Mousy 17.34%

     

    Odor impact est.
    Low

    Odor threshold

    • Odor Threshold Low: 0.09 [ppm]. Odor Threshold High: 76.0 [ppm]. Detection odor threshold from AIHA (mean = 0.45 ppm)
    • 4 MG/CU M
    • Detection: 4.50x10-1 ppm, purity not specified.
    • 0.35 mg/cu m (odor low) 2.86 mg/cu m (odor high)

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    8.58 (weak base)

    Molecular weight
    54.09 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -164 °F (NTP, 1992)
    • -108.966 °C
    • -108.9 °C
    • -109 °C
    • -164 °F

    Boiling point

    • 24.1 °F at 760 mmHg (NTP, 1992)
    • -4.5 °C
    • -4 °C
    • 24 °F

    Flash point

    • -72.1 ˚C est.
    • -105 °F (NTP, 1992)
    • -105 °F
    • Gas
    • -76 °C c.c.
    • -105 °F (liquid)
    • NA (Gas) -105 °F (Liquid)

    Solubility expt.

    • Insoluble (NTP, 1992)
    • In water, 735 mg/L at 20 °C
    • Slightly soluble in methanol, ethanol; soluble in organic solvents such as carbon tetrachloride; alcohol dissolves about 40 vols at room temp.
    • Soluble in ethanol, ether, benzene; very soluble in acetone
    • 0.735 mg/mL at 25 °C
    • Solubility in water, g/100ml: 0.1 (none)
    • Insoluble

  • Synonyms

    • 1,3-BUTADIENE
    • Buta-1,3-diene
    • 106-99-0
    • Divinyl
    • BUTADIENE
    • Biethylene
    • Vinylethylene
    • Erythrene
    • Bivinyl
    • Pyrrolylene
    • Butadieen
    • Butadien
    • Buta-1,3-dien
    • Buta-1,3-dieen
    • alpha,gamma-Butadiene
    • Butadiene monomer
    • NCI-C50602
    • 1,3-butadien
    • Butadiene-1,3-uninhibited
    • Buta-1,3-dien [German]
    • CCRIS 99
    • Butadiene, 1,3-
    • HSDB 181
    • JSD5FGP5VD
    • .alpha.,.gamma.-Butadiene
    • EINECS 203-450-8
    • CHEBI:39478
    • UNII-JSD5FGP5VD
    • 1,3-BUTADIENE-2,3-D2
    • CH2=CHCH=CH2
    • CH2=CH-CH=CH2
    • UN 1010
    • 1,3-Butadiene (ca. 15% in Toluene)
    • DTXSID3020203
    • MFCD00008659
    • 130983-70-9
    • 25339-57-5
    • 1,3-Butadiene (ca. 15% in Hexane)
    • EC 203-450-8
    • 1983-06-8
    • 1,3-BUTADIENE (IARC)
    • 1,3-BUTADIENE [IARC]
    • vinyl ethylene
    • Polybutadiene, cis
    • 1,3 butadiene
    • Butadieen [Dutch]
    • Butadien [Polish]
    • 26952-74-9
    • alpha-gamma-butadiene
    • 1,3-Butadiene, puriss., >=99.5% (GC)
    • Buta-1,3-dieen [Dutch]
    • butadiene-1,3
    • alpha, gamma-butadiene
    • 1,3-Butadiene 95%
    • alpha,<>-Butadiene
    • CH22CH1CH2CH2
    • BUTADIENES, STABILIZED
    • DTXCID10203
    • 1,3-Butadiene, >=99%
    • 1,3-BUTADIENE [MI]
    • CHEMBL537970
    • 1,3-BUTADIENE [HSDB]
    • CHEBI:39479
    • 1,3-Butadiene, >=99.6%
    • BUTADIENE-1, 3, STABILIZED
    • 1,3-BUTADIENE, (STABILIZED)
    • 1,3-Butadiene, purum, >=98.0%
    • AKOS007930655
    • 1,3-Butadiene 100 microg/mL in Methanol
    • 1,3-Butadiene 200 microg/mL in Methanol
    • 1,3-Butadiene 1000 microg/mL in Methanol
    • B0675
    • B4358
    • B4359
    • B4835
    • NS00007558
    • 1,3-Butadiene 10000 microg/mL in Methanol
    • InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H
    • Q161503
    • 1,3-Butadiene (~15per cent by weight in Toluene)
    • 1,3-Butadiene 10 microg/mL in N,N-Dimethylacetamide
    • 1,3-Butadiene 50 microg/mL in N,N-Dimethylacetamide
    • 1,3-Butadiene 150 microg/mL in N,N-Dimethylacetamide
    • 1,3-Butadiene 250 microg/mL in N,N-Dimethylacetamide
    • 1,3-Butadiene 400 microg/mL in N,N-Dimethylacetamide
    • 1,3-Butadiene (ca. 13% in Tetrahydrofuran, ca. 2mol/L)
    • 203-450-8

  • Applications

    1,3-Butadiene (CAS 106-99-0) is a key monomer used to produce synthetic rubbers such as polybutadiene and styrene-butadiene rubber (SBR), which are integral to tires and other elastomeric products; it also serves as a feedstock for acrylonitrile-butadiene-styrene (ABS) plastics and other copolymers used in molded plastics and impact-resistant resins; in latex form it is employed in coatings, paints, and adhesives; it acts as a polymerization building block for various elastomeric and thermoplastic polymers; and it may be used as an intermediate in the production of specialty polymers and resins.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 32.31
    methanol 21.57
    isopropanol 28.27
    water 0.04
    ethyl acetate 102.54
    n-propanol 39.57
    acetone 40.28
    n-butanol 47.2
    acetonitrile 48.42
    DMF 43.26
    toluene 56.32
    isobutanol 26.41
    1,4-dioxane 96.47
    methyl acetate 64.96
    THF 175.52
    2-butanone 67.22
    n-pentanol 33.18
    sec-butanol 44.44
    n-hexane 63.34
    ethylene glycol 4.73
    NMP 68.55
    cyclohexane 56.48
    DMSO 47.76
    n-butyl acetate 153.74
    n-octanol 33.18
    chloroform 216.95
    n-propyl acetate 63.03
    acetic acid 30.78
    dichloromethane 165.66
    cyclohexanone 87.61
    propylene glycol 10.37
    isopropyl acetate 64.85
    DMAc 55.8
    2-ethoxyethanol 32.56
    isopentanol 40.7
    n-heptane 108.05
    ethyl formate 29.7
    1,2-dichloroethane 94.26
    n-hexanol 73.24
    2-methoxyethanol 40.43
    isobutyl acetate 41.19
    tetrachloromethane 60.84
    n-pentyl acetate 56.0
    transcutol 179.35
    n-heptanol 34.31
    ethylbenzene 40.68
    MIBK 45.29
    2-propoxyethanol 68.02
    tert-butanol 44.59
    MTBE 72.04
    2-butoxyethanol 43.18
    propionic acid 38.74
    o-xylene 40.03
    formic acid 5.39
    diethyl ether 109.91
    m-xylene 38.18
    p-xylene 44.95
    chlorobenzene 68.69
    dimethyl carbonate 18.68
    n-octane 28.78
    formamide 8.67
    cyclopentanone 106.05
    2-pentanone 69.94
    anisole 61.21
    cyclopentyl methyl ether 99.18
    gamma-butyrolactone 99.55
    1-methoxy-2-propanol 42.49
    pyridine 111.67
    3-pentanone 61.46
    furfural 84.15
    n-dodecane 14.17
    diethylene glycol 28.51
    diisopropyl ether 45.18
    tert-amyl alcohol 57.29
    acetylacetone 63.13
    n-hexadecane 15.32
    acetophenone 53.05
    methyl propionate 56.18
    isopentyl acetate 109.62
    trichloroethylene 178.05
    n-nonanol 34.07
    cyclohexanol 43.39
    benzyl alcohol 28.4
    2-ethylhexanol 77.01
    isooctanol 30.11
    dipropyl ether 177.96
    1,2-dichlorobenzene 66.38
    ethyl lactate 23.6
    propylene carbonate 73.1
    n-methylformamide 19.23
    2-pentanol 42.93
    n-pentane 43.28
    1-propoxy-2-propanol 85.15
    1-methoxy-2-propyl acetate 95.16
    2-(2-methoxypropoxy) propanol 58.74
    mesitylene 28.83
    ε-caprolactone 87.74
    p-cymene 53.6
    epichlorohydrin 111.76
    1,1,1-trichloroethane 140.21
    2-aminoethanol 12.71
    morpholine-4-carbaldehyde 66.72
    sulfolane 97.91
    2,2,4-trimethylpentane 21.23
    2-methyltetrahydrofuran 153.71
    n-hexyl acetate 64.94
    isooctane 16.59
    2-(2-butoxyethoxy)ethanol 70.53
    sec-butyl acetate 53.5
    tert-butyl acetate 68.94
    decalin 32.77
    glycerin 12.2
    diglyme 137.96
    acrylic acid 27.66
    isopropyl myristate 41.03
    n-butyric acid 64.7
    acetyl acetate 66.01
    di(2-ethylhexyl) phthalate 27.5
    ethyl propionate 66.53
    nitromethane 44.42
    1,2-diethoxyethane 142.4
    benzonitrile 52.91
    trioctyl phosphate 19.66
    1-bromopropane 123.92
    gamma-valerolactone 86.54
    n-decanol 26.74
    triethyl phosphate 50.46
    4-methyl-2-pentanol 29.65
    propionitrile 61.5
    vinylene carbonate 50.78
    1,1,2-trichlorotrifluoroethane 73.9
    DMS 46.73
    cumene 31.99
    2-octanol 25.68
    2-hexanone 62.71
    octyl acetate 44.4
    limonene 79.76
    1,2-dimethoxyethane 75.69
    ethyl orthosilicate 54.01
    tributyl phosphate 29.15
    diacetone alcohol 53.62
    N,N-dimethylaniline 45.88
    acrylonitrile 52.91
    aniline 41.6
    1,3-propanediol 18.75
    bromobenzene 88.03
    dibromomethane 147.47
    1,1,2,2-tetrachloroethane 149.89
    2-methyl-cyclohexyl acetate 77.58
    tetrabutyl urea 35.31
    diisobutyl methanol 53.85
    2-phenylethanol 48.03
    styrene 51.29
    dioctyl adipate 54.78
    dimethyl sulfate 28.74
    ethyl butyrate 139.5
    methyl lactate 22.56
    butyl lactate 33.68
    diethyl carbonate 83.68
    propanediol butyl ether 28.38
    triethyl orthoformate 101.55
    p-tert-butyltoluene 50.43
    methyl 4-tert-butylbenzoate 51.97
    morpholine 101.83
    tert-butylamine 40.33
    n-dodecanol 22.52
    dimethoxymethane 39.1
    ethylene carbonate 41.75
    cyrene 34.9
    2-ethoxyethyl acetate 62.13
    2-ethylhexyl acetate 107.51
    1,2,4-trichlorobenzene 76.24
    4-methylpyridine 86.25
    dibutyl ether 105.33
    2,6-dimethyl-4-heptanol 53.85
    DEF 69.43
    dimethyl isosorbide 104.96
    tetrachloroethylene 93.79
    eugenol 44.1
    triacetin 62.81
    span 80 57.67
    1,4-butanediol 7.56
    1,1-dichloroethane 101.89
    2-methyl-1-pentanol 39.38
    methyl formate 13.84
    2-methyl-1-butanol 43.22
    n-decane 24.51
    butyronitrile 68.62
    3,7-dimethyl-1-octanol 44.69
    1-chlorooctane 46.65
    1-chlorotetradecane 22.69
    n-nonane 27.41
    undecane 17.6
    tert-butylcyclohexane 29.79
    cyclooctane 32.52
    cyclopentanol 40.08
    tetrahydropyran 130.16
    tert-amyl methyl ether 74.84
    2,5,8-trioxanonane 102.12
    1-hexene 107.54
    2-isopropoxyethanol 30.83
    2,2,2-trifluoroethanol 10.3
    methyl butyrate 72.93

    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