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(-)-1,2,3,4-Tetrahydronaphthalene-1-Carboxylic Acid
CAS: 85977-52-2 | C11H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85977-52-2
Molecular Formula:
C11H12O2
Molecular Mass:
176.22 g/mol
Names and Synonyms:
(-)-1,2,3,4-Tetrahydronaphthalene-1-Carboxylic Acid
D-(-)-1,2,3,4-Tetrahydro-1-naphthoic acid
1-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-, (1S)-
1-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-, (S)-
(1S)-1,2,3,4-Tetrahydro-1-naphthalenecarboxylic acid
(S)-1,2,3,4-Tetrahydro-1-naphthoic acid
(-)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid
(S)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid
(1S)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@H]1CCCc2ccccc21
InChI:
InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H,12,13)/t10-/m0/s1
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 | 176.22 g/mol | CAS Common Chemistry |
| 176.21500000000003 g/mol | RDKit | |
| 176.083729624 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C=2C=CC=CC2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H,12,13)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VDLWTJCSPSUGOA-JTQLQIEISA-N | CAS Common Chemistry |
| Name | (-)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic 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 | 2.1911000000000005 | RDKit |
| Molar Refractivity | 49.75680000000003 | RDKit |
