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Basic information
- CAS
3639-21-2- Standard SMILES
CCC(O)(CC)C(=O)O- InChIKey
LXVSANCQXSSLPA-UHFFFAOYSA-N- Molecular formula
- C6H12O3
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.07864424
Names & identifiers
- Preferred name
- 2-Ethyl-2-hydroxybutanoic acid
- IUPAC
- 2-ethyl-2-hydroxybutanoic acid
- English name
- 2-Ethyl-2-hydroxybutyric acid
- Molecular formula
- C6H12O3
- Molecular weight
- 132.16
Names & synonyms
2-Ethyl-2-hydroxybutanoic acid2-Ethyl-2-hydroxybutyric acid3639-21-2DTXSID90189914RefChem:4717622-Et-2-HBADTXCID50112405222-867-62-Ethyl-2-hydroxy-butyric acid2-ethyl-2-hydroxy-butanoic acidCHEBI:165404Butanoic acid, 2-ethyl-2-hydroxy-
Show more names
Diethoxalic acid2,2-DIETHYLGLYCOLIC ACID2-ethyl-2-hydroxybutanoicaci2-Hydroxy-2-ethylbutanoic acid2-ETHYL-2-HYDROXYBUTYRICACID,99%2-ETHYL-2-HYDROXYBUTYRIC ACID 99%2-Ethyl-2-hydroxybutyric acid 99%
EINECS 222-867-6MFCD000041832-Ethyl-2-Hydroxybutyrate2-ethyl-2-hydroxybutanoate2-Ethyl-2-hydroxybutanoicacidSCHEMBL283370orb30270762-Ethyl-2-hydroxybutanoic acid #
Database identifiers
- CAS
3639-21-2- PubChem CID
- 77199
- DTXSID
DTXSID90189914- ChEBI
CHEBI:165404- EC Number
- 222-867-6
- Nikkaji
- J1.825B
Properties
Computed structural propertiesFilling in
- XLogP
- 0.8
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 105
Experimental & physicochemical properties
Solubility26 mg/mL at 18 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 79 · 79-82 °C (lit.)
- Boiling point
- 277.83 °C · 277.83°C (rough estimate)
- Density
- 1.016 · 1.0160 (rough estimate)
- refractive index
- 1.4691 · 1.4691 (estimate)
- pka
- 4.05 · 4.05±0.15(Predicted)
- form
- Solid
- color
- White to off-white
- InChI
- 1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
- InChIKey
- LXVSANCQXSSLPA-UHFFFAOYSA-N
- SMILES
- CCC(O)(CC)C(O)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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)
Aggregated GHS information provided per 76 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-37/39-26
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular；Membrane
Applications
Uses2-Ethyl-2-hydroxybutyric acid was used as internal standard during quantification of medium-chain-length bacterial poly(3-hydroxyalkanoate) by gas chromatography. It was used as ligand to study the effect of anionic and cationic surfactants on kinetics of electron transfer reaction from organic sulfides to [CrV(ehba)2]- (ehba=2-ethyl-2-hydroxy butyric acid).
General Description2-Ethyl-2-hydroxybutyric acid forms 99mTc complexes.
Suppliers28 total
河南赢创生物科技有限公司16650615803 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Syntechem Co.,Ltd[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
Related reactions
4 records
Compound notes
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