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Molecule
1-Heptyn-1-Ylbenzene
CAS: 14374-45-9 · C13H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14374-45-9
- Molecular Formula
- C13H16
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
14374-45-9
SMILES
CCCCCC#Cc1ccccc1
InChI Key
MDKGOJZZRHBMQU-UHFFFAOYSA-N
InChI
InChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5H2,1H3
Names and Synonyms
- 1-Heptyn-1-Ylbenzene Systematic Name
- Benzene, 1-heptyn-1-yl- Synonym
- 1-Heptyne, 1-phenyl- Synonym
- Benzene, 1-heptynyl- Synonym
- 1-Heptyn-1-ylbenzene Synonym
- 1-Phenylheptyne Synonym
- 1-Phenyl-1-heptyne Synonym
- 1-Heptynylbenzene Synonym
- 1-(Hept-1-ynyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.27100000000002 g/mol | RDKit | |
| 172.271 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Canonical SMILES | C(#CCCCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MDKGOJZZRHBMQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Heptyn-1-ylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.618400000000002 | RDKit |
| 3.6184 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 57.46200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 172.125200512 g/mol | RDKit |
| Boiling Point | 138 °C @ 13 Torr | CAS Common Chemistry |
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
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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 = 172.27 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16.
