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615-29-2 molecular structure
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4-methylhexan-3-ol

ChemBase ID: 110543
Molecular Formular: C7H16O
Molecular Mass: 116.20134
Monoisotopic Mass: 116.12011513
SMILES and InChIs

SMILES:
CCC(C)C(O)CC
Canonical SMILES:
CCC(C(CC)C)O
InChI:
InChI=1S/C7H16O/c1-4-6(3)7(8)5-2/h6-8H,4-5H2,1-3H3
InChIKey:
NZPGYIBESMMUFU-UHFFFAOYSA-N

Cite this record

CBID:110543 http://www.chembase.cn/molecule-110543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylhexan-3-ol
IUPAC Traditional name
4-methylhexan-3-ol
Synonyms
3-METHYL-4-HEXANOL
CAS Number
615-29-2
PubChem SID
162095966
PubChem CID
11991

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215487 external link Add to cart Please log in.
Data Source Data ID
PubChem 11991 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.904137  H Acceptors
H Donor LogD (pH = 5.5) 2.1093922 
LogD (pH = 7.4) 2.1093922  Log P 2.1093922 
Molar Refractivity 35.5493 cm3 Polarizability 14.24668 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 - 05215487 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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