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141550-13-2 molecular structure
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4,4,5,5-tetramethyl-2-(3-methylbut-2-en-1-yl)-1,3,2-dioxaborolane

ChemBase ID: 141122
Molecular Formular: C11H21BO2
Molecular Mass: 196.09424
Monoisotopic Mass: 196.16346031
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)CC=C(C)C
Canonical SMILES:
CC(=CCB1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C11H21BO2/c1-9(2)7-8-12-13-10(3,4)11(5,6)14-12/h7H,8H2,1-6H3
InChIKey:
QXDMQRNIDKVRCN-UHFFFAOYSA-N

Cite this record

CBID:141122 http://www.chembase.cn/molecule-141122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5-tetramethyl-2-(3-methylbut-2-en-1-yl)-1,3,2-dioxaborolane
IUPAC Traditional name
4,4,5,5-tetramethyl-2-(3-methylbut-2-en-1-yl)-1,3,2-dioxaborolane
Synonyms
2-(3-Methyl-but-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3,3-Dimethylallylboronic acid pinacol ester
3-Methyl-2-butenylboronic acid pinacol ester
2-(3-甲基-2-丁烯)-4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷
3,3-二甲基烯丙基硼酸频哪醇酯
3-甲基-2-丁烯基硼酸频哪醇酯
CAS Number
141550-13-2
MDL Number
MFCD10567001
PubChem SID
162235357
PubChem CID
15385603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
696528 external link Add to cart Please log in.
Data Source Data ID
PubChem 15385603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3247  LogD (pH = 7.4) 3.3247 
Log P 3.3247  Molar Refractivity 55.2197 cm3
Polarizability 23.399754 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
42-45 °C/0.6 mmHg expand Show data source
Flash Point
168.8 °F expand Show data source
76 °C expand Show data source
Density
0.885 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.4395 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C11H21BO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 696528 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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