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Molecule
Isobornyl Isovalerate
CAS: 7779-73-9 · C15H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7779-73-9
- Molecular Formula
- C15H26O2
- Molecular Mass
- 238.37 g/mol
Identifiers
CAS Registry Number
7779-73-9
SMILES
CC(C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChI Key
MPYYVGIJHREDBO-HUEPSZFENA-N
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
Names and Synonyms
- Isobornyl Isovalerate Common Name
- Butanoic acid, 3-methyl-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel- Synonym
- Isovaleric acid, isobornyl ester Synonym
- Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo- Synonym
- Isoborneol, isovalerate Synonym
- Isobornyl isovalerate Synonym
- Gynoval Synonym
- Isobornyl 3-methylbutanoate Synonym
- Isobornyl-3-methyl butyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.37 g/mol | CAS Common Chemistry |
| 238.37099999999992 g/mol | RDKit | |
| 238.371 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 |
| 3.7905 | RDKit | |
| Molar Refractivity | 68.56400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 238.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 238.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H26O2.
