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Molecule
3-Phenyl-2-Propyn-1-Ol
CAS: 1504-58-1 · C9H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1504-58-1
- Molecular Formula
- C9H8O
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
1504-58-1
SMILES
OCC#Cc1ccccc1
InChI Key
NITUNGCLDSFVDL-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2
Names and Synonyms
- 3-Phenyl-2-Propyn-1-Ol Systematic Name
- 2-Propyn-1-ol, 3-phenyl- Synonym
- 2-Propin-1-ol, 3-phenyl- Synonym
- 3-Phenyl-2-propyn-1-ol Synonym
- 3-Phenyl-2-propynol Synonym
- 3-Phenylpropargyl alcohol Synonym
- 3-Phenyl-2-propynyl alcohol Synonym
- Phenylpropargyl alcohol Synonym
- (Hydroxymethyl)phenylacetylene Synonym
- 1-Hydroxy-3-phenyl-2-propyne Synonym
- 1-Phenyl-3-hydroxyprop-1-yne Synonym
- 3-Phenyl-2-propyne-1-ol Synonym
- (3-Hydroxy-1-propyn-1-yl)benzene 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 | 1.07 g/cm³ | CAS Common Chemistry |
| 1.07 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 137-138 °C | CAS Common Chemistry |
| Canonical SMILES | OCC#CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NITUNGCLDSFVDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-122 °C | CAS Common Chemistry |
| Name | 3-Phenyl-2-propyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.0304 | RDKit |
| Molar Refractivity | 40.40580000000002 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 |
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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20
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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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Quick conversion
MW = 132.16 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O.
