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(S)-Verbenone
CAS: 1196-01-6 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1196-01-6
Molecular Formula:
C10H14O
Molecular Weight:
150.22099999999998 g/mol
Names and Synonyms:
(S)-Verbenone
L(-)-Verbenone
Levoverbenone
(1S)-(-)-Verbenone
NSC 6831
(1S)-Verbenone
(1S)-(-)-cis-Verbenone
(1S,5S)-Verbenone
(S)-Verbenone
(1S,5S)-(-)-Verbenone
(S)-(-)-Verbenone
(-)-Verbenone
(1S,5S)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one
Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S)-
2-Pinen-4-one, (1S,5S)-(-)-
Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S,5S)-
Identifiers:
SMILES:
CC1=CC(=O)[C@H]2C[C@@H]1C2(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/t7-,8+/m0/s1
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 | |
| cas-boiling-point | 227.5 °C | Legacy Database | |
| cas-canonical-smile | O=C1C=C(C)C2CC1C2(C)C | Legacy Database | |
| cas-density | 0.980 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/t7-,8+/m0/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=DCSCXTJOXBUFGB-JGVFFNPUSA-N | Legacy Database | |
| cas-name | (S)-Verbenone | Legacy Database | |
| LogP | 2.1776999999999997 | RDKit | |
| 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 |
