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86595-32-6 molecular structure
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bis(propan-2-yl) butylboronate

ChemBase ID: 150931
Molecular Formular: C10H23BO2
Molecular Mass: 186.09942
Monoisotopic Mass: 186.17911038
SMILES and InChIs

SMILES:
B(CCCC)(OC(C)C)OC(C)C
Canonical SMILES:
CCCCB(OC(C)C)OC(C)C
InChI:
InChI=1S/C10H23BO2/c1-6-7-8-11(12-9(2)3)13-10(4)5/h9-10H,6-8H2,1-5H3
InChIKey:
QNRNUKUCUSOJKW-UHFFFAOYSA-N

Cite this record

CBID:150931 http://www.chembase.cn/molecule-150931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(propan-2-yl) butylboronate
IUPAC Traditional name
diisopropyl butylboronate
Synonyms
Diisopropyl butylboronate
Butyldiisopropoxyborane
丁基二异丙氧基硼烷
CAS Number
86595-32-6
MDL Number
MFCD00010342
PubChem SID
162245090
24856498
PubChem CID
3775344

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
277975 external link Add to cart Please log in.
Data Source Data ID
PubChem 3775344 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1379  LogD (pH = 7.4) 4.1379 
Log P 4.1379  Molar Refractivity 52.0109 cm3
Polarizability 22.527409 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)
Apperance
liquid expand Show data source
Boiling Point
145-147 °C/746 mmHg(lit.) expand Show data source
Flash Point
29 °C expand Show data source
84.2 °F expand Show data source
Density
0.794 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.395(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3(CH2)3B[OCH(CH3)2]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 277975 external link
Packaging
10 g in glass bottle
Application
Potential derivatizing agent for difunctional compounds for GC and GC-MS analysis.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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