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20016-85-7 molecular structure
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(2R)-2-hydroxybutanoic acid

ChemBase ID: 152566
Molecular Formular: C4H8O3
Molecular Mass: 104.10452
Monoisotopic Mass: 104.04734412
SMILES and InChIs

SMILES:
CC[C@H](C(=O)O)O
Canonical SMILES:
CC[C@H](C(=O)O)O
InChI:
InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
InChIKey:
AFENDNXGAFYKQO-GSVOUGTGSA-N

Cite this record

CBID:152566 http://www.chembase.cn/molecule-152566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-hydroxybutanoic acid
IUPAC Traditional name
(R)-2-hydroxybutyric acid
Synonyms
(R)-2-Hydroxybutyric acid
(R)-2-羟基丁酸
CAS Number
20016-85-7
MDL Number
MFCD01318570
Beilstein Number
1720939
PubChem SID
24879064
162246711
PubChem CID
449265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
54917 external link Add to cart Please log in.
Data Source Data ID
PubChem 449265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9899988  H Acceptors
H Donor LogD (pH = 5.5) -1.4683932 
LogD (pH = 7.4) -3.1140854  Log P 0.05069288 
Molar Refractivity 23.3638 cm3 Polarizability 9.344846 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-54 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (T) expand Show data source
Optical Purity
enantiomeric ratio: ≥99:1 (GC) expand Show data source
Empirical Formula (Hill Notation)
C4H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 54917 external link
Other Notes
Chiral building block1,2,3
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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