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Molecule
1-(2-Propen-1-Yl)Naphthalene
CAS: 2489-86-3 · C13H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2489-86-3
- Molecular Formula
- C13H12
- Molecular Mass
- 168.24 g/mol
Identifiers
CAS Registry Number
2489-86-3
SMILES
C=CCc1cccc2ccccc12
InChI Key
RJFCFNWLPJRCLR-UHFFFAOYSA-N
InChI
InChI=1S/C13H12/c1-2-6-11-8-5-9-12-7-3-4-10-13(11)12/h2-5,7-10H,1,6H2
Names and Synonyms
- 1-(2-Propen-1-Yl)Naphthalene Synonym
- Naphthalene, 1-(2-propen-1-yl)- Synonym
- Naphthalene, 1-allyl- Synonym
- Naphthalene, 1-(2-propenyl)- Synonym
- 1-(2-Propen-1-yl)naphthalene Synonym
- α-Allylnaphthalene Synonym
- 1-Allylnaphthalene Synonym
- 3-(1-Naphthyl)-1-propene Synonym
- 1-(Propen-2-yl)naphthalene Synonym
- 1-Prop-2-enylnaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| 168.23899999999998 g/mol | RDKit | |
| 168.239 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0228 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 266 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12/c1-2-6-11-8-5-9-12-7-3-4-10-13(11)12/h2-5,7-10H,1,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RJFCFNWLPJRCLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Propen-1-yl)naphthalene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5683000000000025 | RDKit |
| 3.5683 | RDKit | |
| Molar Refractivity | 57.84900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 168.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 168.24 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12.
