Home > Compound List > Compound details
1002-43-3 molecular structure
click picture or here to close

3-methylundecane

ChemBase ID: 111642
Molecular Formular: C12H26
Molecular Mass: 170.33484
Monoisotopic Mass: 170.20345083
SMILES and InChIs

SMILES:
CCCCCCCCC(C)CC
Canonical SMILES:
CCCCCCCCC(CC)C
InChI:
InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3
InChIKey:
HTZWVZNRDDOFEI-UHFFFAOYSA-N

Cite this record

CBID:111642 http://www.chembase.cn/molecule-111642.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylundecane
IUPAC Traditional name
3-methylundecane
Synonyms
3-METHYLUNDECANE
CAS Number
1002-43-3
PubChem SID
162097117
PubChem CID
13845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05220157 external link Add to cart Please log in.
Data Source Data ID
PubChem 13845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.6410003  LogD (pH = 7.4) 5.6410003 
Log P 5.6410003  Molar Refractivity 56.9618 cm3
Polarizability 22.910648 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
0.75 g/ml expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:18 expand Show data source
Safety Statements
S:9-16-29 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05220157 external link
MP Biomedicals Rare Chemical collection

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