Cyclopentadiene
Properties
- Molecular formula
- C5H6
- Molar mass
- 66.10 g/mol
- Exact mass
- 66.0470 Da
- Density
- 0.8021 g/mL (at 20 °C)
- Melting point
- −85 °C
- Boiling point
- 41.5–42.1 °C
- Water solubility
- 1.8 g/L (25 °C)
- logP
- 1.50Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 0
Hazards
Danger
- H225 Highly Flammable liquid and vapor28.2% of notifiers
- H226 Flammable liquid and vapor71.8% of notifiers
- H301+H311 Toxic if swallowed or in contact with skin28% of notifiers
- H301 Toxic if swallowed92.2% of notifiers
- H311 Toxic in contact with skin29.6% of notifiers
- H312 Harmful in contact with skin62.6% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled87.6% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 372 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
542-92-7SMILES
C1=CCC=C1InChIKey
ZSWFCLXCOIISFI-UHFFFAOYSA-NInChI
InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.97 (d, J = 5.5 Hz, 2H), 5.71 (td, J = 6.8, 5.5 Hz, 2H), 2.30 (t, J = 6.8 Hz, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 133.6, 127.2, 32.3.[M + H]+
[M + H]+ Calcd for C5H7 67.0542[M + Na]+
[M + Na]+ Calcd for C5H6Na 89.0362[M − H]−
[M − H]− Calcd for C5H5 65.0397Elemental analysis
Anal. Calcd for C5H6: C, 90.85; H, 9.15.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- 1,3-Cyclopentadiene
- R-Pentine
- Pentole
- Pyropentylene
Reactions
Work with Cyclopentadiene
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Cycloheptatriene544-25-289 % similar
Cyclohexa-1,4-diene628-41-156 % similar
Cyclohexa-1,3-diene592-57-445 % similar
1,3,5-Cyclooctatriene1871-52-942 % similar
1,3-Cyclooctadiene1700-10-338 % similar
1,3-Cyclooctadiene3806-59-538 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.