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Isobornyl Acetate
CAS: 125-12-2 | C12H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125-12-2
Molecular Formula:
C12H20O2
Molecular Mass:
196.29 g/mol
Names and Synonyms:
Isobornyl Acetate
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2R,4R)-rel-
Isoborneol, acetate
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, exo-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2R,4R)-rel-
Isobornyl acetate
Pichtosine
Pichtosin
(±)-Isobornyl acetate
exo-Bornyl acetate
NSC 62486
Identifiers:
SMILES:
CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChI:
InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/s2
Key Properties
Boiling Point
106-107 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
211-212 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.29 g/mol | CAS Common Chemistry |
| 196.14632988 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobornyl_acetate | CAS Common Chemistry |
| Boiling Point | 106-107 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC2CCC1(C)C2(C)C)C | CAS Common Chemistry |
| InChI | InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=KGEKLUUHTZCSIP-BEYHTBJANA-N | CAS Common Chemistry |
| Melting Point | 211-212 °C | CAS Common Chemistry |
| Name | Isobornyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.7643000000000013 | RDKit |
| Molar Refractivity | 54.783000000000044 | RDKit |
