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16777-87-0 molecular structure
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3,3-diethoxypropan-1-ol

ChemBase ID: 147331
Molecular Formular: C7H16O3
Molecular Mass: 148.20014
Monoisotopic Mass: 148.10994437
SMILES and InChIs

SMILES:
CCOC(CCO)OCC
Canonical SMILES:
OCCC(OCC)OCC
InChI:
InChI=1S/C7H16O3/c1-3-9-7(5-6-8)10-4-2/h7-8H,3-6H2,1-2H3
InChIKey:
ASERXEZXVIJBRO-UHFFFAOYSA-N

Cite this record

CBID:147331 http://www.chembase.cn/molecule-147331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-diethoxypropan-1-ol
IUPAC Traditional name
3,3-diethoxypropan-1-ol
Synonyms
3,3-Diethoxy-1-propanol
3,3-二乙氧基-1-丙醇
CAS Number
16777-87-0
MDL Number
MFCD00074850
PubChem SID
24856536
162241521
PubChem CID
140135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
273252 external link Add to cart Please log in.
Data Source Data ID
PubChem 140135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.809745  H Acceptors
H Donor LogD (pH = 5.5) 0.697269 
LogD (pH = 7.4) 0.697269  Log P 0.697269 
Molar Refractivity 39.0349 cm3 Polarizability 15.65072 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
90-93 °C/14 mmHg(lit.) expand Show data source
Flash Point
195.8 °F expand Show data source
91 °C expand Show data source
Density
0.941 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.421(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
98% expand Show data source
Linear Formula
(C2H5O)2CHCH2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 273252 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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