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Molecule
(±)-Acenaphthenol
CAS: 6306-07-6 · C12H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6306-07-6
- Molecular Formula
- C12H10O
- Molecular Mass
- 170.21 g/mol
Identifiers
CAS Registry Number
6306-07-6
SMILES
OC1Cc2cccc3cccc1c23
InChI Key
MXUCIEHYJYRTLT-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6,11,13H,7H2
Names and Synonyms
- (±)-Acenaphthenol Common Name
- 1-Acenaphthylenol, 1,2-dihydro- Synonym
- 1-Acenaphthenol Synonym
- 1-Acenaphthylenol, 1,2-dihydro-, (±)- Synonym
- 1,2-Dihydro-1-acenaphthylenol Synonym
- (±)-Acenaphthenol Synonym
- (±)-1-Acenaphthenol Synonym
- NSC 22834 Synonym
- 1-Acenaphthol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.21 g/mol | CAS Common Chemistry |
| 170.21099999999996 g/mol | RDKit | |
| 170.211 g/mol | RDKit | |
| Canonical SMILES | OC1C2=CC=CC3=CC=CC(=C32)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6,11,13H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MXUCIEHYJYRTLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | (±)-Acenaphthenol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.4293000000000005 | RDKit |
| 2.4293 | RDKit | |
| Molar Refractivity | 52.611800000000024 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 170.07316494 g/mol | RDKit |
| Boiling Point | 183-193 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 170.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O.
