Showing Compound Dexpanthenol (FDB008430)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:04 UTC

Update date

2018-05-29 00:43:32 UTC

Primary ID

FDB008430

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dexpanthenol

Description

Panthenol, also known as bepanthen or bepantol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Thus, panthenol is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on Panthenol.

CAS Number

81-13-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide	MeSH
(+)-Panthenol	ChEBI
(+-)-Pantothenyl alcohol	HMDB
(2R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	HMDB
(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	ChEBI
2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	ChEBI
Alcool DL-pantotenilico	HMDB
Alcopan-250	biospider
Artesan brand OF dexpanthenol	MeSH
Azupharma brand OF dexpanthenol	MeSH

Showing 1 to 10 of 106 entries

Predicted Properties

Property	Value	Source
Water Solubility	121 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.7	ChemAxon
logS	-0.23	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	51.88 m³·mol⁻¹	ChemAxon
Polarizability	21.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H19NO4

IUPAC name

(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

InChI Identifier

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

InChI Key

SNPLKNRPJHDVJA-ZETCQYMHSA-N

Isomeric SMILES

CC(C)(CO)[C@@H](O)C(=O)NCCCO

Average Molecular Weight

205.2515

Monoisotopic Molecular Weight

205.131408101

Classification

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:27373 )
amino alcohol (CHEBI:27373 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp0.2 118-120°	DFC
Charge	Not Available
Density	d2020 1.2	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 52.67%; H 9.33%; N 6.82%; O 31.18%	DFC
Melting Point	Not Available
Optical Rotation	[a]20D +29.7 (c, 0.03 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Dexpanthenol, 4 TMS, GC-MS Spectrum	splash10-0f8a-1921000000-f1d6cd175435f0634e26	Spectrum
GC-MS	Dexpanthenol, 3 TMS, GC-MS Spectrum	splash10-0ar9-0940000000-60184a3322815ca33b8c	Spectrum
Predicted GC-MS	Dexpanthenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ul0-6900000000-954514bfa59a23c86e49	Spectrum
Predicted GC-MS	Dexpanthenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Dexpanthenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0290000000-3a41e17463410b272ba9	2020-09-02	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0910000000-f4e5bccdc9f16d066c3c	2020-09-02	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0c09-0940000000-957d784682c5b786cb11	2020-09-02	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00dl-9000000000-fc130a0609407475144e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9000000000-bcd1d5b3be9fdf8105bc	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0uk9-9370000000-88598ab464361c07f25f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-76ccd81fe29004cee865	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0udi-1390000000-0d6e354c8473142b3111	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-b9b62101616994f3a89a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0a4i-0090000000-5b67146f56e988aeee48	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-7690000000-9d817761ffdabbb1ecf6	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-9570000000-3c2212a2280ff04d77dc	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0ar3-9000000000-3429856c34a930d2beb6	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0012-8920000000-ad3538f4688a6b2dcf9b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-9500000000-160357a35e76b8ed0afd	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-000i-0940000000-90f10f041a5be79e5899	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-05di-9300000000-904bc715f5d527084925	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9100000000-3437bf2464c6847a614e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-9000000000-d3bd6e1c06e48e78b502	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05g0-9510000000-d2d9fa108eddb07460c9	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9300000000-1f91c942e9bdd6b42509	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-c8a05e05963f03822948	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2950000000-1783767ddbab04af52e8	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-5900000000-a70488ad2a04bfe4c1b2	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9200000000-09e799aa2d7432cd4670	2017-07-26	View Spectrum