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Molecule
1-Pentyn-1-Ylbenzene
CAS: 4250-81-1 · C11H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4250-81-1
- Molecular Formula
- C11H12
- Molecular Mass
- 144.22 g/mol
Identifiers
CAS Registry Number
4250-81-1
SMILES
CCCC#Cc1ccccc1
InChI Key
DEGIOKWPYFOHGH-UHFFFAOYSA-N
InChI
InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3H2,1H3
Names and Synonyms
- 1-Pentyn-1-Ylbenzene Synonym
- Benzene, 1-pentyn-1-yl- Synonym
- 1-Pentyne, 1-phenyl- Synonym
- Benzene, 1-pentynyl- Synonym
- 1-Pentyn-1-ylbenzene Synonym
- 1-Phenyl-1-pentyne Synonym
- 1-Phenyl-2-propylacetylene Synonym
- Phenylpropylacetylene Synonym
- 1-Pentynylbenzene Synonym
- Pent-1-yn-1-ylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.22 g/mol | CAS Common Chemistry |
| 144.21699999999998 g/mol | RDKit | |
| 144.217 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9138 g/cm3 @ 9 °C | CAS Common Chemistry | |
| Boiling Point | 198-200 °C | CAS Common Chemistry |
| Canonical SMILES | C(#CCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DEGIOKWPYFOHGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Pentyn-1-ylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.8382000000000014 | RDKit |
| 2.8382 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 48.22800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 144.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 144.22 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
