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300-85-6 molecular structure
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3-hydroxybutanoic acid

ChemBase ID: 119934
Molecular Formular: C4H8O3
Molecular Mass: 104.10452
Monoisotopic Mass: 104.04734412
SMILES and InChIs

SMILES:
C(=O)(CC(O)C)O
Canonical SMILES:
CC(CC(=O)O)O
InChI:
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
InChIKey:
WHBMMWSBFZVSSR-UHFFFAOYSA-N

Cite this record

CBID:119934 http://www.chembase.cn/molecule-119934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxybutanoic acid
IUPAC Traditional name
3 hydroxybutyrate
Synonyms
3-hydroxybutanoic acid
3-Hydroxybutyric acid, tech.
Beta-Hydroxybutyric acid
(±)-3-Hydroxybutanoic acid
DL-β-Hydroxybutyric acid
3-Hydroxybutyric acid
3-羟基丁酸, tech.
(±)-3-羟基丁酸
DL-β-羟基丁酸
3-羟基丁酸
CAS Number
300-85-6
EC Number
206-099-9
MDL Number
MFCD00004546
Beilstein Number
773861
Merck Index
144816
PubChem SID
24850187
162103200
PubChem CID
441
CHEBI ID
20067
CHEMBL
1162496
Chemspider ID
428
IUPHAR ligand ID
1593
MeSH Name
beta-Hydroxybutyrate
Wikipedia Title
Beta-Hydroxybutyric_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 9.344846 Å3 Polar Surface Area 57.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 
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

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Soluble in water, alcohol, ether expand Show data source
Apperance
Liquid expand Show data source
Melting Point
36-39°C expand Show data source
Boiling Point
118-120 °C/2 mmHg(lit.) expand Show data source
130°C/12mm expand Show data source
Flash Point
>112°C(234°F) expand Show data source
112 °C expand Show data source
233.6 °F expand Show data source
Density
1.126 g/mL at 25 °C(lit.) expand Show data source
1.13 expand Show data source
Refractive Index
1.4445 expand Show data source
n20/D 1.443(lit.) expand Show data source
Storage Warning
Hygroscopic 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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
CH3CH(OH)CH2COOH expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 166898 external link
Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 166898.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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