Ethyl 2-hydroxy-2-methylbutyrate
Basic information
- CAS
77-70-3- Standard SMILES
CCOC(=O)C(C)(O)CC- InChIKey
KIYWRWLZHQZKKD-UHFFFAOYSA-N- Molecular formula
- C7H14O3
- Average molar mass
- 146.18 g/mol
- Monoisotopic mass
- 146.0942943
Overview
(+/-)-Ethyl 2-hydroxy-2-methylbutyrate is a fatty acid ester.
Names & identifiers
- Preferred name
- Ethyl 2-hydroxy-2-methylbutyrate
- IUPAC
- ethyl 2-hydroxy-2-methylbutanoate
- English name
- ethyl 2-hydroxy-2-methylbutyrate
- Molecular formula
- C7H14O3
- Molecular weight
- 146.18
Names & synonyms
77-70-3Ethyl 2-hydroxy-2-methylbutyrateButanoic acid, 2-hydroxy-2-methyl-, ethyl esterFGG7G355MXEINECS 201-050-8FEMA NO. 4268DTXSID208616302-HYDROXY-2-METHYLBUTYRIC ACID ETHYL ESTERBUTYRIC ACID, 2-HYDROXY-2-METHYL-, ETHYL ESTERRefChem:594408DTXCID20810527(+-)-ETHYL 2-HYDROXY-2-METHYLBUTYRATE
Show more names
2-Hydroxy-2-methylbutanoic acid ethyl ester
ETHYL 2-HYDROXY-2-METHYLBUTYRATE, (+-)-(+-)-ETHYL 2-HYDROXY-2-METHYLBUTYRATE [FHFI]BUTANOIC ACID, 2-HYDROXY-2-METHYL-, ETHYL ESTER, (+-)-201-050-8Ethyl 2-hydroxy-2-methylbutanoate(+/-)-Ethyl 2-hydroxy-2-methylbutyrateUNII-FGG7G355MXButanoic acid,2-hydroxy-2-methyl-, ethyl ester
Database identifiers
- CAS
77-70-3- PubChem CID
- 101536
- DTXSID
DTXSID20861630- ChEBI
CHEBI:168906- UNII
- FGG7G355MX
- EC Number
- 201-050-8
- Nikkaji
- J192.564D
Properties
Computed structural properties
- XLogP
- 0.9
- 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
- 122
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.964-0.974
Solubility
Sparingly soluble in water; soluble in most non-polar organic solvents
Sparingly soluble (in ethanol)
Boiling Point92 °C (64-68 mm Hg)
Refractive Index1.409-1.416
Physical DescriptionClear, colourless liquid; Caramelised, nutty aroma
Physicochemical properties
- Boiling point
- 68 · 68-70 °C(Press: 25 Torr)
- Density
- 1.007 · 1.007±0.06 g/cm3(Predicted)
- FEMA
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
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 93 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Butanoic acid, 2-hydroxy-2-methyl-, ethyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS02,GHS07
- Hazard statements
- H304-H226-H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 2-hydroxy-2-methyl-, ethyl ester: INACTIVE
Additional notes
DefinitionChEBI: (+/-)-Ethyl 2-hydroxy-2-methylbutyrate is a fatty acid ester.
Related reactions
2 records
Compound notes
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