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1-Heptyn-1-Ylbenzene
CAS: 14374-45-9 | C13H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14374-45-9
Molecular Formula:
C13H16
Molecular Mass:
172.27 g/mol
Names and Synonyms:
1-Heptyn-1-Ylbenzene
Benzene, 1-heptyn-1-yl-
1-Heptyne, 1-phenyl-
Benzene, 1-heptynyl-
1-Heptyn-1-ylbenzene
1-Phenylheptyne
1-Phenyl-1-heptyne
1-Heptynylbenzene
1-(Hept-1-ynyl)benzene
Identifiers:
SMILES:
CCCCCC#Cc1ccccc1
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
Key Properties
Boiling Point
138 °C @ Press: 13 Torr
CAS Common Chemistry
Density
0.90 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.27100000000002 g/mol | RDKit | |
| 172.125200512 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 138 °C @ Press: 13 Torr | 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 |
| Molar Refractivity | 57.46200000000004 | RDKit |
