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Pentamethylcyclopentadiene
CAS: 4045-44-7 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4045-44-7
Molecular Formula:
C10H16
Molecular Weight:
136.23799999999997 g/mol
Names and Synonyms:
Pentamethylcyclopentadiene
NSC 222823
Pentamethylcyclopentadiene
1,2,3,4,5-Pentamethylcyclopentadiene
1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene
Cyclopentadiene, 1,2,3,4,5-pentamethyl-
1,3-Cyclopentadiene, 1,2,3,4,5-pentamethyl-
Identifiers:
SMILES:
CC1=C(C)C(C)C(C)=C1C
InChI:
InChI=1S/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.24 g/mol | Legacy Database |
density | 0.84 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Pentamethylcyclopentadiene None | Legacy Database |
cas-boiling-point | 58.3 °C @ Press: 13.5 Torr None | Legacy Database |
cas-canonical-smile | C=1(C(=C(C)C(C1C)C)C)C None | Legacy Database |
cas-density | 0.8395 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3 None | Legacy Database |
cas-inchi-key | InChIKey=WQIQNKQYEUMPBM-UHFFFAOYSA-N None | Legacy Database |
cas-name | Pentamethylcyclopentadiene None | Legacy Database |
wikipedia-name | Pentamethylcyclopentadiene None | Legacy Database |
LogP | 3.308900000000002 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.23799999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.125200512 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 45.91200000000003 | RDKit |