1,2-Pentadiene - ≥95% , CAS No.591-95-7

CAS: 591-95-7 Cat. No.: P160269 Molecular Weight: 68.12 Beilstein Registry Number: 1(4)993 EC Number: 209-737-4 PubChem CID: 11588

GRADE & PURITY ≥95%

Synonyms

EINECS 209-737-4 | InChI=1/C5H8/c1-3-5-4-2/h5H,1,4H2,2H | T72673 | 1,2-PENTADIENE | MFCD00039943 | DTXSID40870643 | Penta-1,2-diene | P0805 | 1,2-Pentadien | TQ3OA4EJO9 | ethyl allenoate | CH2=C=CHCH2CH3 | LVMTVPFRTKXRPH-UHFFFAOYSA-N | Ethylallene | UNII-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

EINECS 209-737-4 | InChI=1/C5H8/c1-3-5-4-2/h5H, 1, 4H2, 2H | T72673 | 1, 2-PENTADIENE | MFCD00039943 | DTXSID40870643 | Penta-1, 2-diene | P0805 | 1, 2-Pentadien | TQ3OA4EJO9 | ethyl allenoate | CH2=C=CHCH2CH3 | LVMTVPFRTKXRPH-UHFFFAOYSA-N | Ethylallene | UNII-

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504752166
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752166
• Canonical Smiles: CCC=C=C
• InChIKey: LVMTVPFRTKXRPH-UHFFFAOYSA-N
• INCHI: 1S/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3
• Isomeric SMILES: CCC=C=C
• PubChem CID: 11588
• Molecular Weight: 68.12
• Beilstein: 1(4)993
• Reaxy-Rn: 1731570

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Allenes
    • Class Acyclic allenes

• Kingdom: Organic compounds
• Superclass: Allenes
• Class: Acyclic allenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyclic allenes
• Alternative Parents: Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic allene - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyclic allenes. These are acyclic hydrocarbons (and by extension, derivatives formed by substitution) having two double bonds from one carbon atom to two others.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Heat Sensitive
• Refractive Index: 1.42
• Flash Point(°C): -37 °C
• Boil Point(°C): 45°C
• Molecular Weight: 68.120 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 68.0626 Da
• Monoisotopic Mass: 68.0626 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 47.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1