Home > Compound List > Compound details
26330-51-8 molecular structure
click picture or here to close

methyl 2-bromo-3-methylbutanoate

ChemBase ID: 69816
Molecular Formular: C6H11BrO2
Molecular Mass: 195.05434
Monoisotopic Mass: 193.99424159
SMILES and InChIs

SMILES:
C(=O)(C(C(C)C)Br)OC
Canonical SMILES:
COC(=O)C(C(C)C)Br
InChI:
InChI=1S/C6H11BrO2/c1-4(2)5(7)6(8)9-3/h4-5H,1-3H3
InChIKey:
CKDTYRDFEIGXNO-UHFFFAOYSA-N

Cite this record

CBID:69816 http://www.chembase.cn/molecule-69816.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-bromo-3-methylbutanoate
IUPAC Traditional name
methyl 2-bromo-3-methylbutanoate
Synonyms
Methyl 2-bromoisovalerate
methyl 2-bromo-3-methylbutanoate
CAS Number
26330-51-8
MDL Number
MFCD00798412
PubChem SID
162035541
PubChem CID
228837

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 228837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.101647  LogD (pH = 7.4) 2.101647 
Log P 2.101647  Molar Refractivity 38.639 cm3
Polarizability 15.425483 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.892 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle