3-Hydroxyisobutyric acid

HCID 87CAS 2068-83-9
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Basic information

Standard SMILES
CC(CO)C(=O)O
InChIKey
DBXBTMSZEOQQDU-UHFFFAOYSA-N
Molecular formula
C4H8O3
Average molar mass
104.1 g/mol
Monoisotopic mass
104.04734411

Names & identifiers

Preferred name
3-Hydroxyisobutyric acid
IUPAC
3-hydroxy-2-methylpropanoic acid
English name
3-hydroxy-2-methylpropanoic acid
Molecular formula
C4H8O3
Molecular weight
104.1

Names & synonyms

3-Hydroxyisobutyric acid2068-83-93-Hydroxy-2-methylpropanoic acidK75C8JDF5WCHEBI:18064DTXSID20862824RefChem:911411DTXCID50811542819-819-7propanoic acid, 3-hydroxy-2-methyl-2-Methyl-3-hydroxypropanoic Acidrac 3-Hydroxyisobutyric Acid
Show more names
(S)-3-Hydroxyisobutyric acid2-(Hydroxymethyl)propionic Acid2-Methyl-3-hydroxypropionic Acid3-hydroxy-2-methyl-propionic acid
MFCD11975300(R)-2-Hydroxymethylpropanoic acidbeta-hydroxyisobutyric acid3-hydroxy-2-methylpropionic acid3-hydroxy-2-methyl-propanoic acidUNII-K75C8JDF5WDL-3-Hydroxyisobutyric Acidrac-3-Hydroxyisobutyric acid

Database identifiers

CAS
2068-83-9
PubChem CID
87
DTXSID
DTXSID20862824
ChEBI
CHEBI:18064
UNII
K75C8JDF5W
EC Number
819-819-7
Nikkaji
J740.168J

Properties

Computed structural properties

XLogP
-0.4
Topological polar surface area
57.5 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
7

Physicochemical properties

Boiling point
252.9 · 252.9±23.0 °C(Predicted)
Density
1.195 · 1.195±0.06 g/cm3(Predicted)
storage temp.
-20 °C · Store at -20°C
form
Liquid
pka
4.46 · 4.46±0.10(Predicted)
color
Colorless to light yellow

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H315-H319-H335
Precautionary statements
P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

Usesrac 3-Hydroxyisobutyric Acid is a metabolite of 3-Hydroxyisobutyrate dehydrogenase.

Suppliers31 total

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
United Life Science020-82099279 18988941402 · [email protected]

Additional notes

DefinitionChEBI: 3-hydroxyisobutyric acid is a 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine. It is functionally related to a propionic acid. It is a conjugate acid of a 3-hydroxyisobutyrate.

Related reactions

1 records
New reaction record

Linked notes

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