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126688-97-9 molecular structure
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2-[(1E)-hex-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 140308
Molecular Formular: C12H23BO2
Molecular Mass: 210.12082
Monoisotopic Mass: 210.17911038
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)/C=C/CCCC
Canonical SMILES:
CCCC/C=C/B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C12H23BO2/c1-6-7-8-9-10-13-14-11(2,3)12(4,5)15-13/h9-10H,6-8H2,1-5H3/b10-9+
InChIKey:
PAOJMGKYYPHNDO-MDZDMXLPSA-N

Cite this record

CBID:140308 http://www.chembase.cn/molecule-140308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1E)-hex-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[(1E)-hex-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
(E)-2-(1-Hexenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
trans-1-Hexenylboronic acid pinacol ester
trans-1-Hexen-1-ylboronic acid pinacol ester
TRANS-1-HEXENYLBORONIC ACID PINACOL ESTER
(E)-2-(1-己烯基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷
反-1-己烯基硼酸频哪醇酯
反式-1-己烯-1-基硼酸频哪醇酯
CAS Number
126688-97-9
MDL Number
MFCD05663883
PubChem SID
24884656
162234552
PubChem CID
11106616

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11106616 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3594  LogD (pH = 7.4) 4.3594 
Log P 4.3594  Molar Refractivity 59.1976 cm3
Polarizability 25.245113 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
62-65 °C/0.5-0.6 mmHg expand Show data source
Flash Point
195.8 °F expand Show data source
91 °C expand Show data source
Density
0.875 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.443 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H23BO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 663743 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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