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2216-32-2 molecular structure
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4-ethylheptane

ChemBase ID: 110438
Molecular Formular: C9H20
Molecular Mass: 128.2551
Monoisotopic Mass: 128.15650064
SMILES and InChIs

SMILES:
CCCC(CC)CCC
Canonical SMILES:
CCCC(CCC)CC
InChI:
InChI=1S/C9H20/c1-4-7-9(6-3)8-5-2/h9H,4-8H2,1-3H3
InChIKey:
XMROPFQWHHUFFS-UHFFFAOYSA-N

Cite this record

CBID:110438 http://www.chembase.cn/molecule-110438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethylheptane
IUPAC Traditional name
heptane, 4-ethyl-
Synonyms
4-ETHYLHEPTANE
CAS Number
2216-32-2
PubChem SID
162096440
PubChem CID
16663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215027 external link Add to cart Please log in.
Data Source Data ID
PubChem 16663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3072944  LogD (pH = 7.4) 4.3072944 
Log P 4.3072944  Molar Refractivity 43.1588 cm3
Polarizability 17.36981 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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:29 expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215027 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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