Cas no 2787-43-1 (1,3-Pentadiene,3-methyl-, (3E)-)
2787-43-1 structure
Product Name:1,3-Pentadiene,3-methyl-, (3E)-
1,3-Pentadiene,3-methyl-, (3E)- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Pentadiene,3-methyl-, (3E)-
- (E)-3-Methyl-1,3-pentadiene
- 3-Methyl-1,trans-3-pentadiene
- trans-3-Methyl-1,3-Pentadiene
- (3E)-3-methylpenta-1,3-diene
- BOGRNZQRTNVZCZ-AATRIKPKSA-N
- 4549-74-0
- (E)-CH2=CHC(CH3)=CHCH3
- X790255XAW
- 2787-43-1
- AKOS015916512
- UNII-X790255XAW
- DTXSID701015954
- 3-METHYL-1,3-PENTADIENE
- 1,3-Pentadiene, 3-methyl-, (E)-
- InChI=1/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3/b6-5
- (3Z)-3-Methyl-1,3-pentadiene #
- 1,3-pentadiene, 3-methyl-, (3E)-
- 3-Methyl-1,3-pentadiene, (3E)-
- MFCD00009277
-
- MDL： MFCD00009277
- Inchi： 1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3/b6-5+
- InChI Key： BOGRNZQRTNVZCZ-AATRIKPKSA-N
- SMILES： C(/C=C)(\C)=C\C
Computed Properties
- Exact Mass: 82.0783
- Monoisotopic Mass: 82.07825
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Heavy Atom Count: 6
- Rotatable Bond Count: 1
- Complexity: 68.1
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 0
- XLogP3: 2.7
Experimental Properties
- Density: 0.73?g/mL?at 25?°C(lit.)
- Melting Point: -94.9°C (estimate)
- Boiling Point: 75-77?°C(lit.)
- Flash Point: ?20?°F
- Refractive Index: n20/D 1.451(lit.)
- PSA: 0
- LogP: 2.13860
1,3-Pentadiene,3-methyl-, (3E)- Security Information
- Hazardous Material transportation number：UN 2461 3/PG 2
- WGK Germany：3
- Hazard Category Code： 11-36/37/38
- Safety Instruction： 16-26-36/37/39
-
Hazardous Material Identification：
- Risk Phrases：11-36/37/38
1,3-Pentadiene,3-methyl-, (3E)- Related Literature
-
Claudio De Rosa,Finizia Auriemma,Chiara Santillo,Rocco Di Girolamo,Giuseppe Leone,Giovanni Ricci CrystEngComm 2015 17 6006
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