ContaminantDB: 4,4,5,5-Tetramethyl-1,3,2-dioxaborolane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:27:47 UTC

Update Date

2016-11-09 01:23:22 UTC

Accession Number

CHEM045574

Identification

Common Name

4,4,5,5-Tetramethyl-1,3,2-dioxaborolane

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,4,5,5-Tetramethyl(1,3,2)dioxaborolane	MeSH

Chemical Formula

C₆H₁₂BO₂

Average Molecular Mass

126.970 g/mol

Monoisotopic Mass

127.093 g/mol

CAS Registry Number

25015-63-8

IUPAC Name

tetramethyl-1,3,2-dioxaborolan-2-yl

Traditional Name

tetramethyl-1,3,2-dioxaborolan-2-yl

SMILES

CC1(C)O[B]OC1(C)C

InChI Identifier

InChI=1S/C6H12BO2/c1-5(2)6(3,4)9-7-8-5/h1-4H3

InChI Key

LZPWAYBEOJRFAX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dioxaborolanes. Dioxaborolanes are compounds containing a five-member saturated aliphatic heterocycle made up of two oxygen atoms, a boron atom, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxaborolanes

Sub Class

Not Available

Direct Parent

Dioxaborolanes

Alternative Parents

Substituents

1,3,2-dioxaborolane
Oxacycle
Organic metalloid salt
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	24.6 g/L	ALOGPS
logP	2.09	ALOGPS
logP	1.52	ChemAxon
logS	-0.72	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	30.24 m³·mol⁻¹	ChemAxon
Polarizability	14.21 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-5851030a41883f3f27b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-6900000000-8d1e0b027c289fe97d6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lu-9100000000-ce41bc98c3c75dbfbfd4	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6364989

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4,4,5,5-Tetramethyl-1,3,2-dioxaborolane (CHEM045574)

Structure for CHEM045574: 4,4,5,5-Tetramethyl-1,3,2-dioxaborolane