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(1S,4R)-4,7,7-Trimethyl-3-Oxo-2-Oxabicyclo[2.2.1]Heptane-1-Carboxylic Acid
CAS: 13429-83-9 | C10H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13429-83-9
- Molecular Formula
- C10H14O4
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
13429-83-9
SMILES
CC1(C)[C@@]2(C)CC[C@]1(C(=O)O)OC2=O
InChI Key
KPWKPGFLZGMMFX-VHSXEESVSA-N
InChI
InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9-,10+/m0/s1
Names and Synonyms
- (1S,4R)-4,7,7-Trimethyl-3-Oxo-2-Oxabicyclo[2.2.1]Heptane-1-Carboxylic Acid Synonym
- 2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, (1S,4R)- Synonym
- 2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, (1S)- Synonym
- (1S,4R)-4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid Synonym
- (-)-Camphanic acid Synonym
- Camphanic acid Synonym
- ω-Camphanic acid, (-)- Synonym
- (-)-ω-Camphanic acid Synonym
- (1S,4R)-(-)-Camphanic acid Synonym
- (1S)-Camphanic acid Synonym
- (1S)-(-)-Camphanic acid Synonym
- (1S,4R)-ω-Camphanic acid Synonym
- (S)-Camphanic acid Synonym
- (1R,4R)-4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.218 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12OC(=O)C(C)(CC1)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9-,10+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KPWKPGFLZGMMFX-VHSXEESVSA-N | CAS Common Chemistry |
| Melting Point | 199-200 °C | CAS Common Chemistry |
| Name | (1S,4R)-4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.6 Ų | RDKit |
| LogP | 1.1929 | RDKit |
| Molar Refractivity | 47.580800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 198.089208928 g/mol | RDKit |
| Boiling Point | 108-110 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
Related
Related molecules
Other compounds with formula C10H14O4.
