ContaminantDB: 2,2′-[(1-methylpropane-1,3-diyl)bis(oxy)]bis[4-methyl-1,3,2-dioxaborinane]

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:56:12 UTC

Update Date

2016-11-09 01:22:55 UTC

Accession Number

CHEM043458

Identification

Common Name

2,2′-[(1-methylpropane-1,3-diyl)bis(oxy)]bis[4-methyl-1,3,2-dioxaborinane]

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₂₄B₂O₆

Average Molecular Mass

285.940 g/mol

Monoisotopic Mass

286.176 g/mol

CAS Registry Number

2665-13-6

IUPAC Name

4-methyl-2-{3-[(4-methyl-1,3,2-dioxaborinan-2-yl)oxy]butoxy}-1,3,2-dioxaborinane

Traditional Name

4-methyl-2-{3-[(4-methyl-1,3,2-dioxaborinan-2-yl)oxy]butoxy}-1,3,2-dioxaborinane

SMILES

CC(CCOB1OCCC(C)O1)OB1OCCC(C)O1

InChI Identifier

InChI=1S/C12H24B2O6/c1-10-4-7-15-13(18-10)16-8-5-11(2)19-14-17-9-6-12(3)20-14/h10-12H,4-9H2,1-3H3

InChI Key

RCIYLEACODIIKU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic oxoanionic compounds. These are organic compounds containing an oxoanion.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Not Available

Direct Parent

Organic oxoanionic compounds

Alternative Parents

Substituents

Organic borate
Oxacycle
Organic metalloid salt
Organoheterocyclic 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	1.05 g/L	ALOGPS
logP	2.73	ALOGPS
logP	4.21	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.23 m³·mol⁻¹	ChemAxon
Polarizability	32.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-4910000000-66ebac2c300725ca8a74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-6f13b73674f4f6f7b054	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-3a3bed82baad2a697d8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-1890000000-119346b3d6964f565898	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-07be-5920000000-25d29d70e9dadd4a0b0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-9410000000-782aab6ef274b359d15b	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

62455

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

2,2′-[(1-methylpropane-1,3-diyl)bis(oxy)]bis[4-methyl-1,3,2-dioxaborinane] (CHEM043458)

Structure for CHEM043458: 2,2′-[(1-methylpropane-1,3-diyl)bis(oxy)]bis[4-methyl-1,3,2-dioxaborinane]