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21078-72-8 molecular structure
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3-methylnonan-3-ol

ChemBase ID: 112664
Molecular Formular: C10H22O
Molecular Mass: 158.28108
Monoisotopic Mass: 158.16706532
SMILES and InChIs

SMILES:
CCCCCCC(C)(O)CC
Canonical SMILES:
CCCCCCC(CC)(O)C
InChI:
InChI=1S/C10H22O/c1-4-6-7-8-9-10(3,11)5-2/h11H,4-9H2,1-3H3
InChIKey:
VZBFPIMCUSPDLS-UHFFFAOYSA-N

Cite this record

CBID:112664 http://www.chembase.cn/molecule-112664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylnonan-3-ol
IUPAC Traditional name
3-methylnonan-3-ol
Synonyms
3-METHYL NONANOL-3
Ethyl n-hexyl methyl carbinol
3-Methyl-3-nonanol
3-甲基-3-壬醇
CAS Number
21078-72-8
EC Number
244-195-2
MDL Number
MFCD00046612
PubChem SID
162106758
PubChem CID
89428

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89428 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.094189  H Acceptors
H Donor LogD (pH = 5.5) 3.358702 
LogD (pH = 7.4) 3.358702  Log P 3.358702 
Molar Refractivity 49.5189 cm3 Polarizability 19.78336 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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TSCA Listed
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Purity
97% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05225235 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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