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Molecule
5,6,7,8-Tetrahydro-1-Naphthalenecarboxylic Acid
CAS: 4242-18-6 · C11H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4242-18-6
- Molecular Formula
- C11H12O2
- Molecular Mass
- 176.21 g/mol
Identifiers
CAS Registry Number
4242-18-6
SMILES
O=C(O)c1cccc2c1CCCC2
InChI Key
GCFQXKYHWFWGSB-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2,(H,12,13)
Names and Synonyms
- 5,6,7,8-Tetrahydro-1-Naphthalenecarboxylic Acid Synonym
- 1-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro- Synonym
- 1-Naphthoic acid, 5,6,7,8-tetrahydro- Synonym
- 5,6,7,8-Tetrahydro-1-naphthalenecarboxylic acid Synonym
- 5,6,7,8-Tetrahydro-1-naphthoic acid Synonym
- NSC 44874 Synonym
- 5,6,7,8-Tetrahydronaphthalen-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.21 g/mol | CAS Common Chemistry |
| 176.21499999999992 g/mol | RDKit | |
| 176.215 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC2=C1CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GCFQXKYHWFWGSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-150 °C | CAS Common Chemistry |
| Name | 5,6,7,8-Tetrahydro-1-naphthalenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.2636000000000003 | RDKit |
| 2.2636 | RDKit | |
| 2.09 | chempirical lib | |
| Molar Refractivity | 50.04330000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 176.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 176.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O2.
