Panthenol

C9H19NO4CAS 16485-10-2205.25 g/mol

Open in Covalent MOL file
HOOHONHOH
Alcohol

Properties

Molecular formula
C9H19NO4
Molar mass
205.25 g/mol
Exact mass
205.1314 Da
Melting point
60–61 °C
Boiling point
118–120 °C (at 0.02 Torr)
logP
-0.30Crippen estimate
Polar surface area
93.3 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
6

Hazards

Not classified as hazardous under GHS by 356 ECHA notifiers. Aggregated from 356 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
16485-10-2
SMILES
CC(C)(CO)C(O)C(O)=NCCCO
InChIKey
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-
  • Butyramide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (±)-
  • Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (±)-
  • Butyramide, α,γ-dihydroxy-N-(3-hydroxypropyl)-β,β-dimethyl-
  • 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
  • (±)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
  • DL-Pantothenol
  • DL-Panthenol
  • 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
  • DL-Pantothenyl alcohol

Work with Panthenol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(+)-Panthenol81-13-0Defined stereoisomer

Similar compounds

(+)-Pantothenic acid79-83-463 % similar Pantethine16816-67-458 % similar Lactamide MEA5422-34-440 % similar 1,1-Dimethylethyl N-(5-hydroxypentyl)carbamate75178-90-436 % similar 2,2,4-Trimethyl-1,3-pentanediol144-19-433 % similar 3-Amino-2-piperidinone1892-22-432 % similar Calcium pantothenate137-08-631 % similar Racemic calcium pantothenate6381-63-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Boc-diethanolamine103898-11-9 (S)-(-)-2-(Boc-amino)-1,4-butanediol128427-10-1 2-(2-Boc-aminoethoxy)ethanol139115-91-6 (R)-(+)-2-(BOC-Amino)-1,4-butanediol397246-14-9

Elsewhere

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