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Relaxil
CAS: 59-47-2 | C10H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59-47-2
Molecular Formula:
C10H14O3
Molecular Weight:
182.219 g/mol
Names and Synonyms:
Relaxil
Sinan
(±)-Mephenesin
1,2-Propanediol, 3-(2-methylphenoxy)-
1,2-Propanediol, 3-(o-tolyloxy)-
3-(2-Methylphenoxy)-1,2-propanediol
BDH 312
RP 3602
Atensin
Avosyl
o-Cresyl α-glyceryl ether
Daserol
Decontractyl
1,2-Dihydroxy-3-(2-methylphenoxy)propane
Dioloxol
Glykresin
Glyotol
Kinavosyl
Lissephen
Mephedan
Mephelor
Mephenesin
Mephenesine
Mephensin
Mepherol
Mephson
3-(o-Methylphenoxy)-1,2-propanediol
Myanesin
Myanol
Myasin
Mycocuran
Myodetensine
Myopan
Myoserol
Myoten
Myoxane
Oranixon
Prolax
Relaxar
Spartoloxyn
Spasmolyn
Stilalgin
Thoxidil
Tolansin
Tolax
Tolcil
Tolhart
Tolosate
Toloxyn
3-o-Toloxy-1,2-propanediol
Tolserol
Tolseron
Tolsin
Tolulexin
Tolulox
Tolyspaz
Cresoxydiol
3-(o-Tolyloxy)-1,2-propanediol
Glyceryl o-tolyl ether
o-Cresyl glycerol ether
Cresoxypropanediol
Avoxyl
Curythan
Memphenesin
Mephesin
Myolysin
Renarcol
Sansdolor
Walconesin
Mervaldin
Mephin
Daserd
Myodetensin
3-(2-Tolyloxy)-1,2-propanediol
3-(2-Methylphenoxy)propane-1,2-diol
(±)-Mephenesin
Rhex
NSC 25234
NSC 36140
NSC 50788
NSC 8134
Identifiers:
SMILES:
Cc1ccccc1OCC(O)CO
InChI:
InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 182.219 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 182.094294308 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 13 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 182.22 g/mol | Legacy Database |
| cas-boiling-point | 180-184 °C @ Press: 9 Torr None | Legacy Database |
| cas-canonical-smile | OCC(O)COC=1C=CC=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JWDYCNIAQWPBHD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 70 °C (decomp) None | Legacy Database |
| cas-name | (±)-Mephenesin None | Legacy Database |
| LogP | 0.7270199999999998 | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 49.76660000000003 | RDKit |
