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7564-64-9 molecular structure
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3-methylpentane-1,3,5-triol

ChemBase ID: 144970
Molecular Formular: C6H14O3
Molecular Mass: 134.17356
Monoisotopic Mass: 134.09429431
SMILES and InChIs

SMILES:
CC(CCO)(CCO)O
Canonical SMILES:
OCCC(CCO)(O)C
InChI:
InChI=1S/C6H14O3/c1-6(9,2-4-7)3-5-8/h7-9H,2-5H2,1H3
InChIKey:
AHHQDHCTHYTBSV-UHFFFAOYSA-N

Cite this record

CBID:144970 http://www.chembase.cn/molecule-144970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylpentane-1,3,5-triol
IUPAC Traditional name
3-methylpentane-1,3,5-triol
Synonyms
3-Methyl-1,3,5-pentanetriol
3-甲基-1,3,5-戊三醇
CAS Number
7564-64-9
EC Number
231-466-5
MDL Number
MFCD00059880
Beilstein Number
1900970
PubChem SID
162239182
24869501
PubChem CID
24219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
458767 external link Add to cart Please log in.
Data Source Data ID
PubChem 24219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.827795  H Acceptors
H Donor LogD (pH = 5.5) -1.4385179 
LogD (pH = 7.4) -1.4385179  Log P -1.4385179 
Molar Refractivity 34.8851 cm3 Polarizability 13.6826 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
216 °C/0.5 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.112 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.475(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
80% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
HOCH2CH2C(CH3)(OH)CH2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 458767 external link
Other Notes
Contains branched alkyl polyhydroxy alcohols
Packaging
250 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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