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3074-71-3 molecular structure
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2,2-dimethylheptane

ChemBase ID: 112321
Molecular Formular: C9H20
Molecular Mass: 128.2551
Monoisotopic Mass: 128.15650064
SMILES and InChIs

SMILES:
CCCCCC(C)(C)C
Canonical SMILES:
CCCCCC(C)(C)C
InChI:
InChI=1S/C9H20/c1-5-6-7-8-9(2,3)4/h5-8H2,1-4H3
InChIKey:
PSABUFWDVWCFDP-UHFFFAOYSA-N

Cite this record

CBID:112321 http://www.chembase.cn/molecule-112321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethylheptane
IUPAC Traditional name
2,2-dimethylheptane
Synonyms
2,2-DIMETHYLHEPTANE
CAS Number
3074-71-3
PubChem SID
162097233
PubChem CID
14062

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05223499 external link Add to cart Please log in.
Data Source Data ID
PubChem 14062 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1627727  LogD (pH = 7.4) 4.1627727 
Log P 4.1627727  Molar Refractivity 43.0329 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)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05223499 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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