tert-Butyl 2-hydroxyisobutyrate
Basic information
- CAS
36293-63-7- Standard SMILES
CC(C)(C)OC(=O)C(C)(C)O- InChIKey
LYFHIDOIJPOKKR-UHFFFAOYSA-N- Molecular formula
- C8H16O3
- Average molar mass
- 160.21 g/mol
- Monoisotopic mass
- 160.10994437
Names & identifiers
- Preferred name
- tert-Butyl 2-hydroxyisobutyrate
- IUPAC
- tert-butyl 2-hydroxy-2-methylpropanoate
- English name
- TERT-BUTYL ALPHA-HYDROXYISOBUTYRATE
- Molecular formula
- C8H16O3
- Molecular weight
- 160.21
Names & synonyms
tert-Butyl 2-hydroxyisobutyrateEINECS 252-952-3RefChem:892628252-952-3tert-butyl 2-hydroxy-2-methylpropanoate36293-63-7tert-Butyl alpha-hydroxyisobutyrateMFCD00042977t-butyl 2-hydroxyisobutyrateSCHEMBL362903tert.-Butyl 2-hydroxy-2-methylpropanoatetert-Butyl |A-hydroxyisobutyrate
Show more names
tert-butyl α-hydroxyisobutyratetert-Butyl α-hydroxyisobutyrateTERT-BUTYL ALPHA-HYDROXYISOBUTRATE)tert-Butyl α-hydroxyisobutyrateTert-butyl 2-hydroxy-2- methylpropanoate2-Hydroxyisobutyric acid tertiarybutyl ester2-hydroxy-2-methylpropanoic acidtertbutyl estertert-Butyl α-hydroxyisobutyrate, CAS 36293-63-72-Hydroxy-2-methylpropanoic acid 1,1-dimethylethyl ester
tert-Butyl alpha -hydroxyisobutyratet-butyl 2-methyl-2hySCHEMBL4677923SCHEMBL27819886tert-Butyl |_-hydroxyisobutyrateDTXSID00957666t-butyl 2-methyl-2hydroxypropionateAC9296
Database identifiers
- CAS
36293-63-7- PubChem CID
- 118940
- DTXSID
DTXSID00957666- EC Number
- 252-952-3
- Nikkaji
- J319.623B
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 153
Physicochemical properties
- Boiling point
- 161.7 · 161.7±8.0 °C(Predicted)
- Density
- 0.924 g/mL · 0.924 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.404(lit.)
- Flash point
- 49 °C · 49°C
- storage temp.
- Store at room temperature
- pka
- 13.14 · 13.14±0.29(Predicted)
- Appearance
- Colorless to light yellow Liquid
- BRN
- 2351840 · 2351840
- InChI
- InChI=1S/C8H16O3/c1-7(2,3)11-6(9)8(4,5)10/h10H,1-5H3
- InChIKey
- LYFHIDOIJPOKKR-UHFFFAOYSA-N
- SMILES
- C(OC(C)(C)C)(=O)C(O)(C)C
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 08-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21268
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3272 3/PG 3
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- REACH Registrations
- Active
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P233-P240-P241-P242-P243
Related reactions
11 records
Compound notes
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