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Isoborneol
CAS: 124-76-5 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124-76-5
Molecular Formula:
C10H18O
Molecular Weight:
154.253 g/mol
Names and Synonyms:
Isoborneol
NSC 26350
DL-Isoborneol
dl-Isoborneol
(±)-Isoborneol
2-exo-Bornyl alcohol
exo-2-Hydroxy-1,7,7-trimethylnorbornane
Isobornyl alcohol
rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, exo-
Isoborneol
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1R,2R,4R)-rel-
Identifiers:
SMILES:
CC1(C)[C@H]2CC[C@]1(C)[C@@H](O)C2
InChI:
InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/s2
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 |
|---|---|---|---|
| Molar | Molar Refractivity | 45.23580000000002 | RDKit |
| Physical Properties | molecular_mass | 154.25 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database | |
| cas-boiling-point | 76-77 °C @ Press: 3 Torr | Legacy Database | |
| cas-canonical-smile | OC1CC2CCC1(C)C2(C)C | Legacy Database | |
| LogP | 2.1935000000000002 | RDKit | |
| cas-density | 0.9867 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/s2 | Legacy Database | |
| cas-inchi-key | InChIKey=DTGKSKDOIYIVQL-AFAAIUEZNA-N | Legacy Database | |
| cas-melting-point | 213 °C | Legacy Database | |
| cas-name | Isoborneol | Legacy Database | |
| Molecular | Molecular Weight | 154.253 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.135765196 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
