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Molecule
(-)-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
Identifiers
CAS Registry Number
85977-52-2
SMILES
O=C(O)[C@H]1CCCc2ccccc21
InChI Key
VDLWTJCSPSUGOA-JTQLQIEISA-N
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
Names and Synonyms
- (-)-1,2,3,4-Tetrahydronaphthalene-1-Carboxylic Acid Systematic Name
- D-(-)-1,2,3,4-Tetrahydro-1-naphthoic acid Synonym
- 1-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-, (1S)- Synonym
- 1-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-, (S)- Synonym
- (1S)-1,2,3,4-Tetrahydro-1-naphthalenecarboxylic acid Synonym
- (S)-1,2,3,4-Tetrahydro-1-naphthoic acid Synonym
- (-)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid Synonym
- (S)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid Synonym
- (1S)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.22 g/mol | CAS Common Chemistry |
| 176.21500000000003 g/mol | RDKit | |
| 176.215 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 |
| 2.1911 | RDKit | |
| 2.09 | chempirical lib | |
| Molar Refractivity | 49.75680000000003 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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40
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 = 176.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O2.
