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131433-93-7 molecular structure
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(1S,2S,6R,8S)-2,9,9-trimethyl-4-(prop-2-en-1-yl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

ChemBase ID: 141238
Molecular Formular: C13H21BO2
Molecular Mass: 220.11564
Monoisotopic Mass: 220.16346031
SMILES and InChIs

SMILES:
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)CC=C
Canonical SMILES:
C=CCB1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C
InChI:
InChI=1S/C13H21BO2/c1-5-6-14-15-11-8-9-7-10(12(9,2)3)13(11,4)16-14/h5,9-11H,1,6-8H2,2-4H3/t9-,10-,11+,13-/m0/s1
InChIKey:
ZWEMLWHNKCNXMY-KQXIARHKSA-N

Cite this record

CBID:141238 http://www.chembase.cn/molecule-141238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,6R,8S)-2,9,9-trimethyl-4-(prop-2-en-1-yl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
IUPAC Traditional name
(1S,2S,6R,8S)-2,9,9-trimethyl-4-(prop-2-en-1-yl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
Synonyms
(+)-Allylboronic acid pinanediol ester
(+)-烯丙基硼酸蒎烷二醇酯
CAS Number
131433-93-7
PubChem SID
162235473
PubChem CID
71310588

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
694584 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7718  LogD (pH = 7.4) 3.7718 
Log P 3.7718  Molar Refractivity 59.5125 cm3
Polarizability 25.61975 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)
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
Density
0.990 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.475 expand Show data source
Optical Rotation
[α]20/D +30°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H21BO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 694584 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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