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6168-83-8 molecular structure
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(3S)-3-hydroxybutanoic acid

ChemBase ID: 134439
Molecular Formular: C4H8O3
Molecular Mass: 104.10452
Monoisotopic Mass: 104.04734412
SMILES and InChIs

SMILES:
C[C@@H](CC(=O)O)O
Canonical SMILES:
C[C@@H](CC(=O)O)O
InChI:
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
InChIKey:
WHBMMWSBFZVSSR-VKHMYHEASA-N

Cite this record

CBID:134439 http://www.chembase.cn/molecule-134439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-hydroxybutanoic acid
IUPAC Traditional name
β-hydroxybutyrate,l
Synonyms
(S)-3-Hydroxybutyric acid
(S)-3-Hydroxybutanoic acid
(S)-3-羟基丁酸
CAS Number
6168-83-8
EC Number
228-209-4
MDL Number
MFCD00137685
Beilstein Number
1720567
PubChem SID
162228715
24874676
PubChem CID
94318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 94318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4062915  H Acceptors
H Donor LogD (pH = 5.5) -1.5127869 
LogD (pH = 7.4) -3.2701502  Log P -0.38700598 
Molar Refractivity 23.4641 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
45-50 °C expand Show data source
Optical Rotation
[α]20/D +25±1°, c = 6% in H2O 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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C4H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 54925 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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