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Molecule
Panthenol
CAS: 16485-10-2 · C9H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16485-10-2
- Molecular Formula
- C9H19NO4
- Molecular Mass
- 205.25 g/mol
Identifiers
CAS Registry Number
16485-10-2
SMILES
CC(C)(CO)C(O)C(O)=NCCCO
InChI Key
SNPLKNRPJHDVJA-UHFFFAOYSA-N
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)
Names and Synonyms
- Panthenol Common Name
- Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl- Synonym
- Butyramide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (±)- Synonym
- Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (±)- Synonym
- Butyramide, α,γ-dihydroxy-N-(3-hydroxypropyl)-β,β-dimethyl- Synonym
- 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide Synonym
- (±)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide Synonym
- DL-Pantothenol Synonym
- DL-Panthenol Synonym
- 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide Synonym
- DL-Pantothenyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.25 g/mol | CAS Common Chemistry |
| 205.25399999999996 g/mol | RDKit | |
| 205.254 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Panthenol | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCCO)C(O)C(C)(C)CO | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=SNPLKNRPJHDVJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | DL-Panthenol | CAS Common Chemistry |
| Panthenol | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.28 Ų | RDKit |
| LogP | -0.29529999999999984 | RDKit |
| -0.2953 | RDKit | |
| Molar Refractivity | 53.50720000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 205.131408088 g/mol | RDKit |
| Boiling Point | 118-120 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 205.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H19NO4.
