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4209-91-0 molecular structure
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3,5-dimethylhexan-3-ol

ChemBase ID: 108093
Molecular Formular: C8H18O
Molecular Mass: 130.22792
Monoisotopic Mass: 130.1357652
SMILES and InChIs

SMILES:
CCC(C)(O)CC(C)C
Canonical SMILES:
CCC(CC(C)C)(O)C
InChI:
InChI=1S/C8H18O/c1-5-8(4,9)6-7(2)3/h7,9H,5-6H2,1-4H3
InChIKey:
INMGJWCKWKKMPN-UHFFFAOYSA-N

Cite this record

CBID:108093 http://www.chembase.cn/molecule-108093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethylhexan-3-ol
IUPAC Traditional name
3,5-dimethyl-3-hexanol
Synonyms
Isobutyl ethyl methyl carbinol
3,5-Dimethyl-3-hexanol
3,5-DIMETHYL-3-HEXANOL
3,5-二甲基-3-己醇
CAS Number
4209-91-0
EC Number
224-136-7
MDL Number
MFCD00021823
PubChem SID
162093805
PubChem CID
98266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 98266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.416702  H Acceptors
H Donor LogD (pH = 5.5) 2.312015 
LogD (pH = 7.4) 2.312015  Log P 2.312015 
Molar Refractivity 40.2645 cm3 Polarizability 16.091919 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
0.83 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05206062 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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