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12-Chloro-5-Dodecyne
CAS: 42513-36-0 | C12H21Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42513-36-0
Molecular Formula:
C12H21Cl
Molecular Mass:
200.75 g/mol
Names and Synonyms:
12-Chloro-5-Dodecyne
5-Dodecyne, 12-chloro-
12-Chloro-5-dodecyne
Identifiers:
SMILES:
CCCCC#CCCCCCCCl
InChI:
InChI=1S/C12H21Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-4,7-12H2,1H3
Key Properties
Boiling Point
92-93 °C @ Press: 0.5 Torr
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 | 200.75 g/mol | CAS Common Chemistry |
| 200.75299999999996 g/mol | RDKit | |
| 200.133178352 g/mol | RDKit | |
| Boiling Point | 92-93 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCCCCCC#CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H21Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-4,7-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJJGBABLSKSRGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 12-Chloro-5-dodecyne | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.369300000000004 | RDKit |
| Molar Refractivity | 61.106000000000044 | RDKit |
