Pentamethylcyclopentadiene

C10H16CAS 4045-44-7136.24 g/mol

Open in Covalent MOL file
Alkene

Properties

Molecular formula
C10H16
Molar mass
136.24 g/mol
Exact mass
136.1252 Da
Density
0.8395 g/mL (at 20 °C)
Boiling point
58.3 °C (at 13.5 Torr)
logP
3.31Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Flammable (GHS02)

Aggregated from 55 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number
4045-44-7
SMILES
CC1=C(C)C(C)C(C)=C1C
InChIKey
WQIQNKQYEUMPBM-UHFFFAOYSA-N
InChI
InChI=1S/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 2.30 (q, J = 7.0 Hz, 1H), 1.71 (s, 6H), 1.71 (s, 6H), 1.06 (d, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 141.2, 127.1, 52.3, 19.5, 17.2, 17.2.
[M + H]+
[M + H]+ Calcd for C10H17 137.1325
[M + Na]+
[M + Na]+ Calcd for C10H16Na 159.1144
[M − H]−
[M − H]− Calcd for C10H15 135.1179
Elemental analysis
Anal. Calcd for C10H16: C, 88.16; H, 11.84.

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Names and synonyms

5 names
  • 1,3-Cyclopentadiene, 1,2,3,4,5-pentamethyl-
  • Cyclopentadiene, 1,2,3,4,5-pentamethyl-
  • 1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene
  • 1,2,3,4,5-Pentamethylcyclopentadiene
  • NSC 222823

Reactions

Work with Pentamethylcyclopentadiene

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3,4,5-Tetramethyl-2-cyclopentenone54458-61-636 % similar 3-Methyl-2,4-pentanedione815-57-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Myrcene123-35-3 β-Pinene127-91-3 3-Carene13466-78-9 β-Ocimene13877-91-3 1-Methyl-4-prop-1-en-2-ylcyclohexene138-86-3 (-)-beta-Pinene18172-67-3 (+-)-alpha-Pinene2437-95-8 Adamantane281-23-2

Elsewhere

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