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Molecule
NSC 5179
CAS: 774-55-0 · C12H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 774-55-0
- Molecular Formula
- C12H14O
- Molecular Mass
- 174.24 g/mol
Identifiers
CAS Registry Number
774-55-0
SMILES
CC(=O)c1ccc2c(c1)CCCC2
InChI Key
VEPUKHYQNXSSKV-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h6-8H,2-5H2,1H3
Names and Synonyms
- NSC 5179 Synonym
- 6-Acetyltetralin Synonym
- Ethanone, 1-(5,6,7,8-tetrahydro-2-naphthalenyl)- Synonym
- 2′-Acetonaphthone, 5′,6′,7′,8′-tetrahydro- Synonym
- 1-(5,6,7,8-Tetrahydro-2-naphthalenyl)ethanone Synonym
- 6-Acetyl-1,2,3,4-tetrahydronaphthalene Synonym
- 5,6,7,8-Tetrahydronaphth-2-yl methyl ketone Synonym
- 6-Acetyltetralin Synonym
- 1-(5,6,7,8-Tetrahydronaphthalen-2-yl)ethanone Synonym
- 2-Acetyl-5,6,7,8-tetrahydronaphthalene Synonym
- Floranton Synonym
- 1-(5,6,7,8-Tetrahydronaphthalen-2-yl)ethan-1-one Synonym
- (1,2,3,4-Tetrahydronaphthalen-6-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.2429999999999 g/mol | RDKit | |
| 174.243 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C2C(=C1)CCCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h6-8H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VEPUKHYQNXSSKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Acetyltetralin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.7680000000000016 | RDKit |
| 2.768 | RDKit | |
| 2.77 | chempirical lib | |
| Molar Refractivity | 53.08850000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 174.104465068 g/mol | RDKit |
| Boiling Point | 167-169 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 174.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O.
