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Isobornyl Thiocyanoacetate
CAS: 115-31-1 | C13H19NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-31-1
Molecular Formula:
C13H19NO2S
Molecular Mass:
253.37 g/mol
Names and Synonyms:
Isobornyl Thiocyanoacetate
Acetic acid, 2-thiocyanato-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-
Acetic acid, thiocyanato-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-
Acetic acid, thiocyanato-, isobornyl ester
Acetic acid, thiocyanato-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-
Terpinyl thiocyanoacetate
Thanisol
Thiocyanatoacetic acid isobornyl ester
Thanite
Isobornyl thiocyanoacetate
Isobornyl thiocyanatoacetate
Bornate
Cidalon
SX 850
NSC 3552
ENT 92
Identifiers:
SMILES:
CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)CSC#N)C2
InChI:
InChI=1/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/s2
Key Properties
Boiling Point
95 °C @ Press: 0.06 Torr
CAS Common Chemistry
Density
1.15 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 | 253.37 g/mol | CAS Common Chemistry |
| 253.36699999999996 g/mol | RDKit | |
| 253.113649848 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1465 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 95 °C @ Press: 0.06 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CSCC(=O)OC1CC2CCC1(C)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=IXEVGHXRXDBAOB-YFGZVMCONA-N | CAS Common Chemistry |
| Name | Isobornyl thiocyanoacetate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 2.958680000000001 | RDKit |
| Molar Refractivity | 67.18000000000004 | RDKit |
