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Isobornyl Isovalerate
CAS: 7779-73-9 | C15H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7779-73-9
Molecular Formula:
C15H26O2
Molecular Mass:
238.37 g/mol
Names and Synonyms:
Isobornyl Isovalerate
Butanoic acid, 3-methyl-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-
Isovaleric acid, isobornyl ester
Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-
Isoborneol, isovalerate
Isobornyl isovalerate
Gynoval
Isobornyl 3-methylbutanoate
Isobornyl-3-methyl butyrate
Identifiers:
SMILES:
CC(C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChI:
InChI=1/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12-,15+/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.37 g/mol | CAS Common Chemistry |
| 238.37099999999992 g/mol | RDKit | |
| 238.193280072 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2CCC1(C)C2(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12-,15+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=MPYYVGIJHREDBO-HUEPSZFENA-N | CAS Common Chemistry |
| Name | Isobornyl isovalerate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.7905000000000033 | RDKit |
| Molar Refractivity | 68.56400000000005 | RDKit |
