Back to Search
Verbenone
CAS: 80-57-9 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-57-9
Molecular Formula:
C10H14O
Molecular Weight:
150.22099999999998 g/mol
Names and Synonyms:
Verbenone
2,6,6-Trimethylbicyclo[3.1.1]hept-2-en-4-one
NSC 6832
(RS)-Verbenone
(±)-Verbenone
Verbenone
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one
2-Pinen-4-one
Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-
Identifiers:
SMILES:
CC1=CC(=O)C2CC1C2(C)C
InChI:
InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
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 |
|---|
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.22 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database | |
| LogP | 2.1776999999999997 | RDKit | |
| wikipedia_url | https://en.wikipedia.org/wiki/Verbenone | Legacy Database | |
| cas-boiling-point | 100 °C @ Press: 16 Torr | Legacy Database | |
| cas-canonical-smile | O=C1C=C(C)C2CC1C2(C)C | Legacy Database | |
| cas-density | 0.981 g/cm3 @ Temp: 15 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=DCSCXTJOXBUFGB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 6.5 °C | Legacy Database | |
| cas-name | (±)-Verbenone | Legacy Database | |
| wikipedia-name | Verbenone | Legacy Database | |
| Molecular | Molecular Weight | 150.22099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.104465068 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 44.142000000000024 | RDKit |
