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31807-55-3 molecular structure
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2,2,4,6,6-pentamethylheptane

ChemBase ID: 110706
Molecular Formular: C12H26
Molecular Mass: 170.33484
Monoisotopic Mass: 170.20345083
SMILES and InChIs

SMILES:
CC(CC(C)(C)C)CC(C)(C)C
Canonical SMILES:
CC(CC(C)(C)C)CC(C)(C)C
InChI:
InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
InChIKey:
VKPSKYDESGTTFR-UHFFFAOYSA-N

Cite this record

CBID:110706 http://www.chembase.cn/molecule-110706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,4,6,6-pentamethylheptane
IUPAC Traditional name
2,2,4,6,6-pentamethylheptane
Synonyms
2,2,4,6,6-PENTAMETHYLHEPTANE
CAS Number
31807-55-3
PubChem SID
162096464
PubChem CID
26058

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215991 external link Add to cart Please log in.
Data Source Data ID
PubChem 26058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.036858  LogD (pH = 7.4) 5.036858 
Log P 5.036858  Molar Refractivity 56.605198 cm3
Polarizability 22.910648 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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