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3-[(3R,4R)-3,4-Dimethyl-4-Piperidinyl]Phenol
CAS: 119193-19-0 | C13H19NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119193-19-0
Molecular Formula:
C13H19NO
Molecular Mass:
205.30 g/mol
Names and Synonyms:
3-[(3R,4R)-3,4-Dimethyl-4-Piperidinyl]Phenol
Phenol, 3-[(3R,4R)-3,4-dimethyl-4-piperidinyl]-
Phenol, 3-(3,4-dimethyl-4-piperidinyl)-, (3R-cis)-
3-[(3R,4R)-3,4-Dimethyl-4-piperidinyl]phenol
(+)-(3R,4R)-Dimethyl-4-(3-hydroxyphenyl)piperidine
(+)-(3R,4R)-3,4-Dimethyl-4-(3-hydroxyphenyl)piperidine
(3R,4R)-3,4-Dimethyl-4-(3-hydroxyphenyl)piperidine
(3R,4R)-3-(3,4-Dimethyl-4-piperidinyl)phenol
Identifiers:
SMILES:
C[C@H]1CNCC[C@@]1(C)c1cccc(O)c1
InChI:
InChI=1S/C13H19NO/c1-10-9-14-7-6-13(10,2)11-4-3-5-12(15)8-11/h3-5,8,10,14-15H,6-7,9H2,1-2H3/t10-,13+/m0/s1
Key Properties
Melting Point
174-175 °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 | 205.30 g/mol | CAS Common Chemistry |
| 205.30100000000002 g/mol | RDKit | |
| 205.146664228 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(=C1)C2(C)CCNCC2C | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO/c1-10-9-14-7-6-13(10,2)11-4-3-5-12(15)8-11/h3-5,8,10,14-15H,6-7,9H2,1-2H3/t10-,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HXZDAOSDNCHKFE-GXFFZTMASA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | 3-[(3R,4R)-3,4-Dimethyl-4-piperidinyl]phenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 2.2793 | RDKit |
| Molar Refractivity | 62.10950000000004 | RDKit |
