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24915-95-5 molecular structure
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ethyl (3R)-3-hydroxybutanoate

ChemBase ID: 69514
Molecular Formular: C6H12O3
Molecular Mass: 132.15768
Monoisotopic Mass: 132.07864424
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](C)O)OCC
Canonical SMILES:
CCOC(=O)C[C@H](O)C
InChI:
InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1
InChIKey:
OMSUIQOIVADKIM-RXMQYKEDSA-N

Cite this record

CBID:69514 http://www.chembase.cn/molecule-69514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (3R)-3-hydroxybutanoate
IUPAC Traditional name
ethyl (R)-3-hydroxybutanoate
Synonyms
Ethyl (R)-(-)-3-hydroxybutyrate
Ethyl (R)-3-hydroxybutyrate
(R)-(-)-3-羟基丁酸乙酯
CAS Number
24915-95-5
MDL Number
MFCD00075386
PubChem SID
24861478
162035240
PubChem CID
440030

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 440030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.407232  H Acceptors
H Donor LogD (pH = 5.5) 0.11569601 
LogD (pH = 7.4) 0.115696006  Log P 0.11569601 
Molar Refractivity 32.9818 cm3 Polarizability 13.213227 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
75-76 °C/12 mmHg(lit.) expand Show data source
Flash Point
147.2 °F expand Show data source
64 °C expand Show data source
Density
1.017 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.42(lit.) expand Show data source
Optical Rotation
[α]20/D -46°, c = 1 in chloroform expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
52 expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Optical Purity
ee: 99% (GLC) expand Show data source
Linear Formula
CH3CH(OH)CH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 347329 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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