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24765-57-9 molecular structure
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2,2-dibutylpropane-1,3-diol

ChemBase ID: 92353
Molecular Formular: C11H24O2
Molecular Mass: 188.30706
Monoisotopic Mass: 188.17763001
SMILES and InChIs

SMILES:
OCC(CCCC)(CO)CCCC
Canonical SMILES:
CCCCC(CCCC)(CO)CO
InChI:
InChI=1S/C11H24O2/c1-3-5-7-11(9-12,10-13)8-6-4-2/h12-13H,3-10H2,1-2H3
InChIKey:
OJMJOSRCBAXSAQ-UHFFFAOYSA-N

Cite this record

CBID:92353 http://www.chembase.cn/molecule-92353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dibutylpropane-1,3-diol
IUPAC Traditional name
2,2-dibutylpropane-1,3-diol
Synonyms
2,2-Dibutyl-1,3-propanediol
2,2,-Dibutylpropane-1,3-diol
2-n-Butyl-2-hydroxymethyl-1-hexanol
2,2-Di-n-butyl-1,3-propanediol
2,2-二正丁基-1,3-丙二醇
2,2-二-正丁基-1,3-丙烷二醇
CAS Number
24765-57-9
EC Number
000-000-0
MDL Number
MFCD01863725
Beilstein Number
1699746
PubChem SID
24873760
162079051
PubChem CID
4080430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4080430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.739236  H Acceptors
H Donor LogD (pH = 5.5) 2.490368 
LogD (pH = 7.4) 2.490368  Log P 2.490368 
Molar Refractivity 55.7843 cm3 Polarizability 22.227657 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
38-42°C expand Show data source
41-43 °C(lit.) expand Show data source
Boiling Point
125-130°C/1mm expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Linear Formula
[CH3(CH2)3]2C(CH2OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 514454 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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