Hexachlorobutadiene

Overview IFRA Request a quote

  • Identifiers

    CAS number
    87-68-3

    Molecular formula
    C4Cl6

    SMILES
    C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 41.81%
    Sweet 34.75%
    Woody 28.64%
    Balsamic 21.96%
    Floral 21.15%
    Dry 20.78%
    Powdery 18.9%
    Clean 17.62%
    Fresh 17.52%
    Fishy 17.45%

     

    Flavor
    Bitter 37.5%
    Odorless 32.5%
    Nitrile 19.1%
    Oriental 18.8%
    Bland 18.53%
    Rotten 17.56%
    Sweet-like 17.51%
    Soybean 17.45%
    Bread crust 17.45%
    Taco 17.32%

     

    Odor impact est.
    Medium

    Odor threshold

    • Odor Threshold Low: 1.1 [mmHg]. Odor threshold from CHEMINFO
    • 12 mg/cu m (odor low) 12 mg/cu m (odor high)

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    5.6 (weak acid)

    Molecular weight
    260.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • -6 °F (NTP, 1992)
    • -21 °C
    • -18 °C
    • -6 °F

    Boiling point

    • 419 °F at 760 mmHg (NTP, 1992)
    • 215 °C @ 760 mm Hg
    • 212 °C
    • 419 °F

    Flash point

    • 111.78 ˚C est.
    • 90 °C

    Solubility expt.

    • less than 0.1 mg/mL at 72 °F (NTP, 1992)
    • Sol in alc, ether
    • In water, 3.20 mg/l @ 25 °C
    • Solubility in water: none
    • Insoluble

  • Synonyms

    • HEXACHLORO-1,3-BUTADIENE
    • Hexachlorobutadiene
    • 87-68-3
    • Hexachlorobuta-1,3-diene
    • Perchlorobutadiene
    • HCBD
    • 1,1,2,3,4,4-hexachlorobuta-1,3-diene
    • Dolen-pur
    • 1,3-Butadiene, 1,1,2,3,4,4-hexachloro-
    • Hexachlorbutadiene
    • 1,3-Butadiene, hexachloro-
    • 1,3-Hexachlorobutadiene
    • Hexachlor-1,3-butadien
    • perchlorobuta-1,3-diene
    • RCRA waste number U128
    • C 46
    • CCRIS 326
    • 1,1,2,3,4,4-Hexachloro-1,3-butadiene
    • HSDB 2870
    • Perchloro-1,3-butadiene
    • UNII-CQ8AAO9MO1
    • NSC 3701
    • EINECS 201-765-5
    • UN2279
    • GP-40-66:120
    • BRN 1766570
    • DTXSID7020683
    • AI3-05773
    • Butadiene, hexachloro-
    • NSC-3701
    • CQ8AAO9MO1
    • Hexachlorobutadiene-(1,3)
    • DTXCID10683
    • CHEBI:5691
    • HEXACHLOROBUTADIENE [MI]
    • HEXACHLOROBUTADIENE [IARC]
    • 4-01-00-00988 (Beilstein Handbook Reference)
    • UN 2279
    • HEXACHLORO-1,3-BUTADIENE [HSDB]
    • 1,1,2,3,4,4-Hexachloro-buta-1,3-diene
    • HEXACHLOROBUTADIENE (IARC)
    • CAS-87-68-3
    • Hexachlor-1,3-butadien [Czech]
    • RCRA waste no. U128
    • HEXACHLOROBUTADIENE13
    • C-46
    • Dolenpur
    • hexachloro-butadiene
    • MFCD00000836
    • Hexachlor1,3butadien
    • 1,3Hexachlorobutadiene
    • WLN: GYGUYGYGUYGG
    • 1,3Butadiene, hexachloro
    • Hexachlorobutadiene (ACGIH)
    • SCHEMBL80889
    • BIDD:ER0650
    • CHEMBL389950
    • NSC3701
    • Hexachloro-1,3-butadiene, 96%
    • MSK21270
    • Tox21_201725
    • Tox21_302736
    • 1, 1,1,2,3,4,4-hexachloro-
    • AKOS005063338
    • 1,1,2,3,4,4Hexachloro1,3butadiene
    • 1,2,3,4,4-Hexachloro-1,3-butadiene
    • NCGC00091311-01
    • NCGC00091311-02
    • NCGC00091311-03
    • NCGC00091311-04
    • NCGC00256488-01
    • NCGC00259274-01
    • BS-42297
    • Hexachlorobutadiene [UN2279] [Poison]
    • 1,3Butadiene, 1,1,2,3,4,4hexachloro
    • DB-001381
    • 1,1,2,3,4, 4-Hexachloro-1,3-butadiene
    • GP4066:120
    • NS00001523
    • Hexachloro-1,3-butadiene, analytical standard
    • EN300-384411
    • G92391
    • Hexachlorobutadiene 5000 microg/mL in Methanol
    • Q416393
    • Hexachloro-1,3-butadiene 10 microg/mL in Methanol
    • Hexachloro-1,3-butadiene 10 microg/mL in Cyclohexane
    • Hexachloro-1,3-butadiene 100 microg/mL in Methanol
    • 1,3-BUTADIENE, 1,1,2,3,4,4,-HEXACHLORO-
    • Hexachloro-1,3-butadiene 100 microg/mL in Cyclohexane
    • Hexachloro-1,3-butadiene, PESTANAL(R), analytical standard

  • Applications

    Hexachlorobutadiene (CAS 87-68-3) is mainly used as a chemical intermediate in the synthesis of chlorinated organic compounds; in specialty chemical manufacturing it can be encountered as a processing aid or raw material for further transformations; it is often evaluated as a precursor for polymer and resin chemistries and as a building block in dye and pigment chemistry; and it may be used in research and development as a reagent for chlorine-containing reactions in electronics-related coatings and inks, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.95
    methanol 2.08
    isopropanol 2.73
    water 0.1
    ethyl acetate 13.2
    n-propanol 3.55
    acetone 11.21
    n-butanol 3.73
    acetonitrile 5.33
    DMF 22.08
    toluene 28.23
    isobutanol 3.19
    1,4-dioxane 35.94
    methyl acetate 12.17
    THF 76.12
    2-butanone 13.89
    n-pentanol 4.76
    sec-butanol 4.75
    n-hexane 6.58
    ethylene glycol 1.11
    NMP 54.93
    cyclohexane 15.36
    DMSO 22.51
    n-butyl acetate 18.95
    n-octanol 9.22
    chloroform 40.17
    n-propyl acetate 13.14
    acetic acid 4.43
    dichloromethane 37.19
    cyclohexanone 31.51
    propylene glycol 1.19
    isopropyl acetate 15.81
    DMAc 40.58
    2-ethoxyethanol 10.63
    isopentanol 4.63
    n-heptane 13.48
    ethyl formate 6.27
    1,2-dichloroethane 23.89
    n-hexanol 7.27
    2-methoxyethanol 9.27
    isobutyl acetate 9.99
    tetrachloromethane 13.48
    n-pentyl acetate 18.36
    transcutol 38.28
    n-heptanol 7.39
    ethylbenzene 22.91
    MIBK 15.2
    2-propoxyethanol 14.14
    tert-butanol 5.33
    MTBE 18.08
    2-butoxyethanol 12.16
    propionic acid 3.82
    o-xylene 29.87
    formic acid 1.85
    diethyl ether 17.91
    m-xylene 23.52
    p-xylene 24.18
    chlorobenzene 18.4
    dimethyl carbonate 9.34
    n-octane 7.52
    formamide 5.02
    cyclopentanone 41.92
    2-pentanone 14.49
    anisole 32.72
    cyclopentyl methyl ether 48.96
    gamma-butyrolactone 36.83
    1-methoxy-2-propanol 9.14
    pyridine 32.59
    3-pentanone 17.05
    furfural 32.43
    n-dodecane 4.91
    diethylene glycol 7.65
    diisopropyl ether 14.92
    tert-amyl alcohol 8.17
    acetylacetone 23.63
    n-hexadecane 5.81
    acetophenone 30.6
    methyl propionate 12.71
    isopentyl acetate 19.76
    trichloroethylene 47.41
    n-nonanol 10.26
    cyclohexanol 10.15
    benzyl alcohol 13.02
    2-ethylhexanol 11.21
    isooctanol 7.83
    dipropyl ether 27.53
    1,2-dichlorobenzene 21.25
    ethyl lactate 6.43
    propylene carbonate 20.47
    n-methylformamide 5.96
    2-pentanol 4.87
    n-pentane 5.81
    1-propoxy-2-propanol 15.48
    1-methoxy-2-propyl acetate 26.32
    2-(2-methoxypropoxy) propanol 21.93
    mesitylene 20.92
    ε-caprolactone 30.8
    p-cymene 24.45
    epichlorohydrin 43.85
    1,1,1-trichloroethane 28.11
    2-aminoethanol 2.03
    morpholine-4-carbaldehyde 43.61
    sulfolane 52.45
    2,2,4-trimethylpentane 5.93
    2-methyltetrahydrofuran 53.54
    n-hexyl acetate 20.14
    isooctane 4.4
    2-(2-butoxyethoxy)ethanol 20.48
    sec-butyl acetate 14.66
    tert-butyl acetate 24.24
    decalin 11.39
    glycerin 2.31
    diglyme 47.44
    acrylic acid 4.08
    isopropyl myristate 16.21
    n-butyric acid 5.44
    acetyl acetate 13.91
    di(2-ethylhexyl) phthalate 12.07
    ethyl propionate 14.39
    nitromethane 10.7
    1,2-diethoxyethane 31.85
    benzonitrile 14.68
    trioctyl phosphate 8.6
    1-bromopropane 19.48
    gamma-valerolactone 39.49
    n-decanol 8.53
    triethyl phosphate 16.25
    4-methyl-2-pentanol 5.26
    propionitrile 5.24
    vinylene carbonate 15.09
    1,1,2-trichlorotrifluoroethane 26.27
    DMS 17.62
    cumene 17.25
    2-octanol 8.12
    2-hexanone 15.74
    octyl acetate 14.88
    limonene 33.59
    1,2-dimethoxyethane 32.61
    ethyl orthosilicate 18.24
    tributyl phosphate 10.06
    diacetone alcohol 16.77
    N,N-dimethylaniline 36.0
    acrylonitrile 6.28
    aniline 15.24
    1,3-propanediol 2.91
    bromobenzene 24.46
    dibromomethane 29.96
    1,1,2,2-tetrachloroethane 41.73
    2-methyl-cyclohexyl acetate 25.82
    tetrabutyl urea 18.01
    diisobutyl methanol 11.75
    2-phenylethanol 16.22
    styrene 22.33
    dioctyl adipate 19.65
    dimethyl sulfate 20.16
    ethyl butyrate 20.93
    methyl lactate 6.43
    butyl lactate 10.61
    diethyl carbonate 13.18
    propanediol butyl ether 8.77
    triethyl orthoformate 21.19
    p-tert-butyltoluene 25.01
    methyl 4-tert-butylbenzoate 30.21
    morpholine 31.12
    tert-butylamine 5.45
    n-dodecanol 7.27
    dimethoxymethane 21.64
    ethylene carbonate 12.45
    cyrene 26.42
    2-ethoxyethyl acetate 21.22
    2-ethylhexyl acetate 21.04
    1,2,4-trichlorobenzene 28.51
    4-methylpyridine 29.48
    dibutyl ether 23.1
    2,6-dimethyl-4-heptanol 11.75
    DEF 26.09
    dimethyl isosorbide 57.41
    tetrachloroethylene 31.22
    eugenol 22.4
    triacetin 24.18
    span 80 17.16
    1,4-butanediol 2.03
    1,1-dichloroethane 17.75
    2-methyl-1-pentanol 6.44
    methyl formate 6.12
    2-methyl-1-butanol 4.78
    n-decane 8.24
    butyronitrile 5.89
    3,7-dimethyl-1-octanol 11.25
    1-chlorooctane 15.9
    1-chlorotetradecane 8.47
    n-nonane 8.34
    undecane 6.19
    tert-butylcyclohexane 8.99
    cyclooctane 13.06
    cyclopentanol 11.69
    tetrahydropyran 34.39
    tert-amyl methyl ether 25.5
    2,5,8-trioxanonane 39.57
    1-hexene 10.27
    2-isopropoxyethanol 10.7
    2,2,2-trifluoroethanol 4.15
    methyl butyrate 15.95

    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