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598-01-6 molecular structure
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4-methylheptan-4-ol

ChemBase ID: 110038
Molecular Formular: C8H18O
Molecular Mass: 130.22792
Monoisotopic Mass: 130.1357652
SMILES and InChIs

SMILES:
CCCC(C)(O)CCC
Canonical SMILES:
CCCC(CCC)(O)C
InChI:
InChI=1S/C8H18O/c1-4-6-8(3,9)7-5-2/h9H,4-7H2,1-3H3
InChIKey:
IQXKGRKRIRMQCQ-UHFFFAOYSA-N

Cite this record

CBID:110038 http://www.chembase.cn/molecule-110038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylheptan-4-ol
IUPAC Traditional name
4-heptanol, 4-methyl-
Synonyms
4-METHYL-4-HEPTANOL
CAS Number
598-01-6
PubChem SID
162096387
PubChem CID
136394

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05213481 external link Add to cart Please log in.
Data Source Data ID
PubChem 136394 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.41674  H Acceptors
H Donor LogD (pH = 5.5) 2.4695644 
LogD (pH = 7.4) 2.4695647  Log P 2.4695647 
Molar Refractivity 40.3169 cm3 Polarizability 16.091919 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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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05213481 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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