Showing Compound Poly(vinyl alcohol) (FDB016802)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:39 UTC

Update date

2015-07-20 23:32:40 UTC

Primary ID

FDB016802

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Poly(vinyl alcohol)

Description

Diluent in colour additive mixtures for marking food PVA is an atactic material but exhibits crystallinity as the hydroxyl groups are small enough to fit into the lattice without disrupting it.; Polyvinyl alcohol (PVOH, PVA, or PVAL) is a water-soluble synthetic polymer (not to be confused with polyvinyl acetate, a popular wood glue).; Polyvinyl alcohol has excellent film forming, emulsifying, and adhesive properties. It is also resistant to oil, grease and solvent. It is odorless and nontoxic. It has high tensile strength and flexibility, as well as high oxygen and aroma barrier properties. However these properties are dependent on humidity, in other words, with higher humidity more water is absorbed. The water, which acts as a plasticiser, will then reduce its tensile strength, but increase its elongation and tear strength. PVA is fully degradable and is a quick dissolver. PVA has a melting point of 230°C and 180?190°C for the fully hydrolysed and partially hydrolysed grades, respectively. It decomposes rapidly above 200°C as it can undergo pyrolysis at high temperatures.

CAS Number

9002-89-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Methyl-1-propanol	ChEBI
1-Methylpropyl alcohol	ChEBI
2-Butanol	ChEBI
2-Butanol, (+)-isomer	MeSH, HMDB
2-Butanol, (+-)-isomer	MeSH, HMDB
2-Butanol, (-)-isomer	MeSH, HMDB
2-Butanol, aluminum salt	MeSH, HMDB
2-Butanol, lithium salt, (+-)-isomer	MeSH, HMDB
2-Butanol, lithium salt, (R)-isomer	MeSH, HMDB
2-Butanol, lithium salt, (S)-isomer	MeSH, HMDB

Showing 1 to 10 of 170 entries

Predicted Properties

Property	Value	Source
Water Solubility	195 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.78	ChemAxon
logS	0.42	ALOGPS
pKa (Strongest Acidic)	17.69	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	21.95 m³·mol⁻¹	ChemAxon
Polarizability	9.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H10O

IUPAC name

butan-2-ol

InChI Identifier

InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

InChI Key

BTANRVKWQNVYAZ-UHFFFAOYSA-N

Isomeric SMILES

CCC(C)O

Average Molecular Weight

74.1216

Monoisotopic Molecular Weight

74.073164942

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

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol (CHEBI:35687 )
a small molecule (CPD-326 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	230°C
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-771b68c9e84f9101ec6d	2015-03-01	View Spectrum
GC-MS	2-Butanol, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-69a1867b969261fbdf06	Spectrum
GC-MS	2-Butanol, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-ccad0f1d1aa3a22b166d	Spectrum
GC-MS	2-Butanol, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-ef7cd62aa636fe20c0eb	Spectrum
GC-MS	2-Butanol, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-69a1867b969261fbdf06	Spectrum
GC-MS	2-Butanol, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-ccad0f1d1aa3a22b166d	Spectrum
GC-MS	2-Butanol, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-ef7cd62aa636fe20c0eb	Spectrum
Predicted GC-MS	2-Butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056r-9000000000-88d60fe7c83e55440455	Spectrum
Predicted GC-MS	2-Butanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00wi-9300000000-cb203a619c04be21a120	Spectrum
Predicted GC-MS	2-Butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-de5df4899287d1e83d60	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9000000000-920e6cee03b9b4c5fb07	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-fab3878f8110affe65c2	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-4256cf8850659dacd159	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-196f07d2f495373b81ea	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-2e44988393496e99b51f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-4e78283c55f36c9feda2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-c325f8fdffc2a59e1d10	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-18f52ab5703ab9a7a1b0	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-2aeeb231544bed908c5f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-9d972b42b1bf6cc3b0d8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-0a72cbd1fb3863ce68eb	2021-09-23	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C00980

Pubchem Compound ID

11199

Pubchem Substance ID

Not Available

ChEBI ID

17246

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

KTH10-S:KTH10-S

EAFUS ID

3100

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1276741

SuperScent ID

Not Available

Wikipedia ID

Poly(vinyl_alcohol)

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Poly(vinyl alcohol) (FDB016802)

Structure for FDB016802 (Poly(vinyl alcohol))