Basic information
- CAS
26519-91-5- Standard SMILES
CC1=CC=CC1- InChIKey
NFWSQSCIDYBUOU-UHFFFAOYSA-N- Molecular formula
- C6H8
- Average molar mass
- 80.13 g/mol
- Monoisotopic mass
- 80.06260026
Overview
Methylcyclopentadiene appears as a pale yellow liquid or crystalline solid. Less dense than water and insoluble in water. Hence floats on water. Vapors are heavier than air. Vapor can injure the eyes and respiratory tract and may cause headaches and dizziness. Vapor is anesthetic and may have other central nervous system effects. Vapor may also cause liver and kidney disorder. Ingestion of the liquid into the respiratory system, or from vomiting, may cause bronchopneumonia or pulmonary edema.
Names & identifiers
- Preferred name
- 1-Methyl-1,3-cyclopentadiene
- IUPAC
- 1-methylcyclopenta-1,3-diene
- English name
- 1-methylcyclopenta-1,3-diene
- Molecular formula
- C6H8
- Molecular weight
- 80.13
Names & synonyms
1,3-Cyclopentadiene, 1-methyl-96-39-91-Methyl-1,3-cyclopentadiene1-MethylcyclopentadieneK4O53GR393DTXSID101027739NSC-157581RefChem:1055720DTXCID1037515Methylcyclopentadiene1-methylcyclopenta-1,3-dieneMethylcyclopenta-1,3-diene
Show more names
26519-91-51,3-Cyclopentadiene, methyl-MonomethylcyclopentadieneNSC 157581methyl cyclopentadieneEINECS 247-757-5Cyclopentadiene, methyl-SCHEMBL135427
Database identifiers
- CAS
26519-91-5、96-39-9- PubChem CID
- 66775
- DTXSID
DTXSID101027739- UNII
- K4O53GR393
- EC Number
- 247-757-5
- Nikkaji
- J23.455I
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 96.6
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
SpringerMaterials PropertiesDensity
Physical Description
Methylcyclopentadiene appears as a pale yellow liquid or crystalline solid. Less dense than water and insoluble in water. Hence floats on water. Vapors are heavier than air. Vapor can injure the eyes and respiratory tract and may cause headaches and dizziness. Vapor is anesthetic and may have other central nervous system effects. Vapor may also cause liver and kidney disorder. Ingestion of the liquid into the respiratory system, or from vomiting, may cause bronchopneumonia or pulmonary edema.
Liquid
Pale yellow liquid or solid; [CAMEO]
Physicochemical properties
- Melting point
- 66 · 66-66.5 °C
- Boiling point
- 73.5 · 73.5-74 °C(Press: 749 Torr)
- Density
- 0.8053 g/cm3 · 0.8053 g/cm3
- InChI
- InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-4H,5H2,1H3
- InChIKey
- NFWSQSCIDYBUOU-UHFFFAOYSA-N
- SMILES
- C1(C)CC=CC=1
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 O53GR393 · K4O53GR393
Safety & regulation
Hazard information
Regulatory Information
Chemical: 1,3-Cyclopentadiene, methyl-
1,3-Cyclopentadiene, methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Cyclopentadiene, methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
1,3-Cyclopentadiene, methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
DOT LabelFlammable Liquid
Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Hazards Summary
Highly flammable; Vapor may cause eye and respiratory tract injury; Inhalation may have anesthetic and other CNS effects; May cause liver and kidney injury; An aspiration hazard by ingestion (may cause respiratory tract damage); [CAMEO] See Cyclopentadiene.
Reactive GroupHydrocarbons, Aliphatic Unsaturated
Reactivity AlertsHighly Flammable
Reactivity ProfileMETHYLCYCLOPENTADIENE may react vigorously with strong oxidizing agents. Can react exothermically with reducing agents to release gaseous hydrogen. May undergo autoxidation upon exposure to the air to form explosive peroxides.
History and IncidentsDecember 19, 2007, T2 Laboratories runaway reaction and explosionc, Methylcyclopentadienyl Manganese Tricarbonyl, Methylcyclopentadiene, and Diglyme, 4 fatalities 32 injured
Air and Water ReactionsHighly flammable. Insoluble in water.
Safety & protection
Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
First AidExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,000,000 - <5,000,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,3-Cyclopentadiene, methyl-: ACTIVE
Applications
UsesUsed as a raw material for the production of high-energy rocket fuel, plasticizers and curing agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
18 records
Compound notes
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