81-13-0

Product Name: Dexpanthenol

Formula: C9H19NO4

Synonyms: Dexpanthenol;Provitamin B;(R)-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide;(R)-2,4-Dihydroxy-3,3-dimethylbutyric 3-hydroxypropylamide;D-Panthenol

Inquiry

CHEMICAL AND PHYSICAL PROPERTIES SAFETY INFORMATION COMPUTED DESCRIPTORS PRODUCT INTRODUCTION RELATED SUPPLIERS

CHEMICAL AND PHYSICAL PROPERTIES

Physical Description	Solid
Color/Form	Hygroscopic oil
Taste	Slightly bitter taste
Boiling Point	Decomposes
Melting Point	< 25 °C
Solubility	Freely soluble in methanol, water, alcohol; slightly soluble in ether
Density	1.2 at 20 °C/20 °C
Stability/Shelf Life	Reasonably stable to usual sterilization time and temp in aqueous solution at pH 3.0-4.0; long heating causes racemization.
Optical Rotation	Specific optical rotation: +29.5 deg at 20 °C/D (water, 5%)
Decomposition	When heated to decomposition it emits toxic fumes of /nitric oxide/.
pH	pH 9.5
Refractive Index	Index of refraction: 1.497 at 20 °C/D
Collision Cross Section	144.7 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Kovats Retention Index	1807
Other Experimental Properties	The alcohol corresponding to pantothenic acid, with vitamin activity

SAFETY INFORMATION

Signal word	Warning
Pictogram(s)	Exclamation Mark Irritant GHS07
GHS Hazard Statements	H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H332:Acute toxicity,inhalation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes	P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight	205.25 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	205.13140809 g/mol
Monoisotopic Mass	205.13140809 g/mol
Topological Polar Surface Area	89.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	182
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

PRODUCT INTRODUCTION

description

Pantothenol is a monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen. It has a role as a cholinergic drug and a provitamin. It is an amino alcohol and a monocarboxylic acid amide.