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4,4,5,5-Tetramethyl-2-[(1E)-2-(4-methylphenyl)ethenyl]-1,3,2-dioxaborolane

PubChem CID
11042960
Structure
4,4,5,5-Tetramethyl-2-[(1E)-2-(4-methylphenyl)ethenyl]-1,3,2-dioxaborolane_small.png
Molecular Formula
Synonyms
  • 149777-84-4
  • 4-METHYL-BETA-STYRYLBORONIC ACID PINACOL ESTER
  • (E)-4,4,5,5-Tetramethyl-2-(4-methylstyryl)-1,3,2-dioxaborolane
  • 1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-[(1E)-2-(4-methylphenyl)ethenyl]-
  • 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3,2-dioxaborolane
Molecular Weight
244.14 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4,4,5,5-Tetramethyl-2-[(1E)-2-(4-methylphenyl)ethenyl]-1,3,2-dioxaborolane.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3,2-dioxaborolane
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C15H21BO2/c1-12-6-8-13(9-7-12)10-11-16-17-14(2,3)15(4,5)18-16/h6-11H,1-5H3/b11-10+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

HHBWKASJNTZJLB-ZHACJKMWSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

B1(OC(C(O1)(C)C)(C)C)/C=C/C2=CC=C(C=C2)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H21BO2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
244.14 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
244.1634601 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
244.1634601 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
18.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
298
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
Source of Spectrum
CAJ-8-50/SM3-E_5a
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Instrument Name
SHIMADZU GC-MS QP 2010SE
Source of Spectrum
ASC-365-SM100-18b (DOI: 10.1002/adsc.202201027)
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

7.3 Wiley References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Information Sources

CONTENTS