Ethyl 3-hydroxy-3-methylbutyrate
Basic information
- CAS
18267-36-2- Standard SMILES
CCOC(=O)CC(C)(C)O- InChIKey
HKEDUIGHSRRIKD-UHFFFAOYSA-N- Molecular formula
- C7H14O3
- Average molar mass
- 146.18 g/mol
- Monoisotopic mass
- 146.0942943
Overview
Ethyl 3-hydroxy-3-methylbutyrate has been reported in Hippophae rhamnoides with data available.
Names & identifiers
- Preferred name
- Ethyl 3-hydroxy-3-methylbutyrate
- IUPAC
- ethyl 3-hydroxy-3-methylbutanoate
- English name
- ethyl 3-hydroxy-3-methylbutyrate
- Molecular formula
- C7H14O3
- Molecular weight
- 146.18
Names & synonyms
Ethyl 3-hydroxy-3-methylbutanoate18267-36-2Ethyl 3-hydroxy-3-methylbutyrateEINECS 242-147-5DTXSID70171317RefChem:594975DTXCID9093808242-147-5Butanoic acid, 3-hydroxy-3-methyl-, ethyl esterMFCD16749012Ethyl3-hydroxy-3-methylbutanoate(CH3)2C(OH)CH2C(O)OC2H5
Show more names
3-Hydroxy-3-methylbutanoic acid ethyl esterButanoic acid,3-hydroxy-3-Methyl-, ethyl ester
Ethyl 3-Hydroxy-3-Methyl-d3-butyrate--d3Ethyl -hydroxyisovalerateSCHEMBL927785orb3021429SCHEMBL2721071ethyl 3-hydroxy-3-methyl-butanoateEthyl 3-methyl 3-hydroxy-butanoateTYD-02609
Database identifiers
- CAS
18267-36-2- PubChem CID
- 87537
- DTXSID
DTXSID70171317- EC Number
- 242-147-5
- Nikkaji
- J266.086E
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 118
Physicochemical properties
- Melting point
- 141 · 141-142.5 °C
- Boiling point
- 179 · 179-180 °C
- Density
- 0.974 g/cm3 · 0.9740 g/cm3(Temp: 25 °C)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 14.52 · 14.52±0.29(Predicted)
- Appearance
- Colorless to light yellow Liquid
- LogP
- 0.33 · 0.330 (est)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 311 · H311-H302-H412
- Precautionary statements
- 501 · P501-P273-P270-P264-P280-P361+P364-P301+P312+P330-P302+P352+P312-P405
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
H227 (100%): Combustible liquid [Warning Flammable liquids]
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, 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 CategoriesFlam. Liq. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H311-H302-H412
- Precautionary statements
- P501-P273-P270-P264-P280-P361+P364-P301+P312+P330-P302+P352+P312-P405
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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Compound notes
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