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Pantol
CAS: 81-13-0 | C9H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81-13-0
Molecular Formula:
C9H19NO4
Molecular Weight:
205.25399999999996 g/mol
Names and Synonyms:
Pantol
NSC 302962
(+)-Panthenol
Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (2R)-
Butyramide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, D-(+)-
Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (R)-
(2R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Bepanthen
Bepanthene
Bepantol
Cozyme
Dexpanthenol
D(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
D(+)-α,γ-Dihydroxy-N-(3-hydroxypropyl)-β,β-dimethylbutyramide
Ilopan
D-P-A Injection
Motilyn
Panadon
Panthoderm
d-Pantothenol
d-Pantothenyl alcohol
Thenalton
Zentinic
D-Panthenol
Panthenol
Pantothenol
Pantothenyl alcohol
Propanolamine, N-pantoyl-
Panthenol, (+)-
D(+)-Pantothenyl alcohol
D(+)-Panthenol
Synapan
Provitamin B
d-Panthenol
D-Pantothenyl alcohol
Provitamin B5
d-Panthenol 50
Urupan
Alcopan 250
Pantenyl
Intrapan
(+)-Panthenol
Panthenol 50W
Cornergel
Dolobene
D-Panthenol 75L
Pantogel
(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
(2R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Identifiers:
SMILES:
CC(C)(CO)[C@@H](O)C(O)=NCCCO
InChI:
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 205.25 g/mol | Legacy Database |
| density | 1.20 g/cm³ | Legacy Database |
| cas-boiling-point | 119 °C None | Legacy Database |
| cas-canonical-smile | O=C(NCCCO)C(O)C(C)(C)CO None | Legacy Database |
| cas-density | 1.2 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=SNPLKNRPJHDVJA-ZETCQYMHSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | (+)-Panthenol None | Legacy Database |
| LogP | -0.29529999999999984 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 205.25399999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 205.131408088 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 93.28 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 53.50720000000004 | RDKit |
