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Molecule
2-Heptylcyclopentanone
CAS: 137-03-1 · C12H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137-03-1
- Molecular Formula
- C12H22O
- Molecular Mass
- 182.31 g/mol
Identifiers
CAS Registry Number
137-03-1
SMILES
CCCCCCCC1CCCC1=O
InChI Key
PJXHBTZLHITWFX-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3
Names and Synonyms
- 2-Heptylcyclopentanone Systematic Name
- Cyclopentanone, 2-heptyl- Synonym
- 2-Heptylcyclopentanone Synonym
- Alismone Synonym
- 2-(n-Heptyl)cyclopentanone Synonym
- 2-Heptylcyclopentan-1-one Synonym
- NSC 78468 Synonym
- Fleuramone Synonym
- Projasmone P Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.31 g/mol | CAS Common Chemistry |
| 182.30699999999996 g/mol | RDKit | |
| 182.307 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8871 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CCCC1CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJXHBTZLHITWFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Heptylcyclopentanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.7161000000000026 | RDKit |
| 3.7161 | RDKit | |
| Molar Refractivity | 55.724000000000046 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 182.167065324 g/mol | RDKit |
| Boiling Point | 130 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 182.31 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O.
