1,2-Butadiene CAS#: 590-19-2; 凯望编码 (ChemWhat Code): 782449
Identification
| 英文名 | 1,2-Butadiene |
| 分子结构 |  |
| CAS编号 | 590-19-2 |
| 别名 | 1,2-BUTADIENE buta-1,2-diene 590-19-2 Methylallene Allene, methyl- 1-Methylallene Methylajoene HSDB 5705 UNII-2AZI943A8R 1,2-butadien 2AZI943A8R Buta-1,2-dien EINECS 209-674-2 CH2=C=CHCH3 CH2=C=CH-CH3 1,2-BUTADIENE [HSDB] DTXSID5027225 CHEBI:39480 EC 209-674-2 1Methylallene Allene, methyl MFCD00039911 DTXCID707225 1,2-Butadiene, >=97.0% 1,2-Butadiene, >=99.0% (GC) B0856 NS00002160 Q161451 |
| 分子式 | C4H6 |
| 分子量 | 54.09 |
| InChI | InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 |
| InChI Key | QNRMTGGDHLBXQZ-UHFFFAOYSA-N |
| Isomeric SMILES | CCC=C=C |
Physical Data
| Melting Point, °C |
| -136.19 |
| -136.21 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 24 | |
| -48 | 30 |
| 11.5 | 760 |
| 18 | 760 |
| 18.5 | 760 |
| 10.85 | 760 |
| 10.84 | 760 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 0.652 | 4 | 20 |
| 0.646 | 4 | 25 |
| 0.676 | 4 | 0 |
| Description (Association (MCS)) | Partner (Association (MCS)) |
| Further physical properties of the adsorbed molecule | Cs-exchanged H(x)Cs30Na19(AlO2)54(SiO2)138 zeolite |
| Further physical properties of the adsorbed molecule |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C |
| Chemical shifts | 1H | tetrahydrofuran-d8 | |
| Chemical shifts | 1H | CDCl3 | |
| Spin-spin coupling constants | CDCl3 | ||
| Spin-spin coupling constants | benzene-d6 | -40 – -30 | |
| Spin-spin coupling constants | benzene-d6 | -40 – -30 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Far IR spectrum | ||
| Spectrum | Cliquid Ar | |
| Bands | solid Xe | -263.16 |
| Spectrum | gaseous matrix | |
| Spectrum | gaseous matrix | |
| Intensity of IR bands | ||
| Bands | gas |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) |
| Spectrum | acetonitrile | time dependence. Object(s) of Study: in the presence of inorganic compounds |
| UV/VIS | ||
| Spectrum | 168 – 210 nm, Dampf. |
Route of Synthesis (ROS)
| Conditions | Yield |
| With isopropyl alcohol; caesium carbonate In ethyl acetate; 1,2-dichloro-ethane at 75℃; for 14h; | 83% |
Safety and Hazards
| Pictogram(s) |    |
| Signal | Danger |
| GHS Hazard Statements | H220 (88.8%): Extremely flammable gas [Danger Flammable gases] H224 (11.2%): Extremely flammable liquid and vapor [Danger Flammable liquids] H280 (100%): Contains gas under pressure; may explode if heated [Warning Gases under pressure] H411 (11.2%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] |
| Precautionary Statement Codes | P203, P210, P222, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P377, P381, P391, P403, P403+P235, P410+P403, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Store at room temperature for long time; Sealed and keep away from light |
| HS Code | |
| Storage | Store at room temperature for long time; Sealed and keep away from light |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 54.0916 |
| logP | 3.529 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 1,2-BUTADIENE CAS 590-19-2 is an intermediate of organic compounds and can be used to synthesize drugs and other chemicals. And It can also be used as a monomer or precursor of polymers to synthesize special polymer materials. |
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