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Pantol

CAS: 81-13-0 | C9H19NO4

2D Structure

3D Structure

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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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
LogP -0.29529999999999984 RDKit
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

Molar

Property Value Source
Molar Refractivity 53.50720000000004 RDKit

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