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1-Hexadecyne
CAS: 629-74-3 | C16H30
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-74-3
Molecular Formula:
C16H30
Molecular Mass:
222.42 g/mol
Names and Synonyms:
1-Hexadecyne
1-Hexadecyne
Identifiers:
SMILES:
C#CCCCCCCCCCCCCCC
InChI:
InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3
Key Properties
Boiling Point
284 °C
CAS Common Chemistry
Melting Point
15 °C
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 | 222.42 g/mol | CAS Common Chemistry |
| 222.41599999999994 g/mol | RDKit | |
| 222.23475095999999 g/mol | RDKit | |
| Boiling Point | 284 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCIDYSLOTJMRAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | 1-Hexadecyne | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.710800000000006 | RDKit |
| Molar Refractivity | 74.52800000000006 | RDKit |
