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5,6,7,8-Tetrahydro-1-Naphthalenecarboxylic Acid
CAS: 4242-18-6 | C11H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4242-18-6
Molecular Formula:
C11H12O2
Molecular Mass:
176.21 g/mol
Names and Synonyms:
5,6,7,8-Tetrahydro-1-Naphthalenecarboxylic Acid
1-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-
1-Naphthoic acid, 5,6,7,8-tetrahydro-
5,6,7,8-Tetrahydro-1-naphthalenecarboxylic acid
5,6,7,8-Tetrahydro-1-naphthoic acid
NSC 44874
5,6,7,8-Tetrahydronaphthalen-1-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cccc2c1CCCC2
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)
Key Properties
Melting Point
148-150 °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 | 176.21 g/mol | CAS Common Chemistry |
| 176.21499999999992 g/mol | RDKit | |
| 176.083729624 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 |
| Molar Refractivity | 50.04330000000002 | RDKit |
