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Molecule
Verbenone
CAS: 80-57-9 · C10H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-57-9
- Molecular Formula
- C10H14O
- Molecular Mass
- 150.22 g/mol
Identifiers
CAS Registry Number
80-57-9
SMILES
CC1=CC(=O)C2CC1C2(C)C
InChI Key
DCSCXTJOXBUFGB-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
Names and Synonyms
- Verbenone Common Name
- Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl- Synonym
- 2-Pinen-4-one Synonym
- 4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one Synonym
- Verbenone Synonym
- (±)-Verbenone Synonym
- (RS)-Verbenone Synonym
- NSC 6832 Synonym
- 2,6,6-Trimethylbicyclo[3.1.1]hept-2-en-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.22 g/mol | CAS Common Chemistry |
| 150.22099999999998 g/mol | RDKit | |
| 150.221 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.981 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Verbenone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(C)C2CC1C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DCSCXTJOXBUFGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 6.5 °C | CAS Common Chemistry |
| Name | (±)-Verbenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1776999999999997 | RDKit |
| 2.1777 | RDKit | |
| Molar Refractivity | 44.142000000000024 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 150.104465068 g/mol | RDKit |
| Boiling Point | 100 °C @ 16 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 = 150.22 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O.
