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Molecule
(2-Propyn-1-Yloxy)Benzene
CAS: 13610-02-1 · C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13610-02-1
- Molecular Formula
- C9H8O
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
13610-02-1
SMILES
C#CCOc1ccccc1
InChI Key
AIQRJSXKXVZCJO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2
Names and Synonyms
- (2-Propyn-1-Yloxy)Benzene Common Name
- Benzene, (2-propyn-1-yloxy)- Synonym
- Ether, phenyl 2-propynyl Synonym
- Benzene, (2-propynyloxy)- Synonym
- (2-Propyn-1-yloxy)benzene Synonym
- Phenyl propargyl ether Synonym
- 3-Phenoxypropyne Synonym
- (2-Propynyloxy)benzene Synonym
- Propargyl phenyl ether Synonym
- Phenyl 2-propynyl ether Synonym
- 3-Phenoxy-1-propyne Synonym
- (Phenoxymethyl)acetylene Synonym
- 1-Phenoxy-2-propyne Synonym
- (Propargyloxy)benzene Synonym
- Phenyloxymethylacetylene Synonym
- 3-Phenyloxy-1-propyne Synonym
- 2-Propynyoxybenzene Synonym
- 1-(Prop-2-ynyloxy)benzene Synonym
- 1-Naphthyl propargyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.16199999999998 g/mol | RDKit | |
| 132.162 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0426 g/cm3 @ 9 °C | CAS Common Chemistry | |
| Canonical SMILES | C#CCOC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AIQRJSXKXVZCJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 273 °C (decomp) | CAS Common Chemistry |
| Name | (2-Propyn-1-yloxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.6986 | RDKit |
| 1.55 | chempirical lib | |
| Molar Refractivity | 40.770000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 132.057514876 g/mol | RDKit |
| Boiling Point | 98 °C @ 23 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 132.16 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O.
