4-Hydroxy-3-methylbutan-2-one
Basic information
- CAS
3393-64-4- Standard SMILES
CC(=O)C(C)CO- InChIKey
VVSRECWZBBJOTG-UHFFFAOYSA-N- Molecular formula
- C5H10O2
- Average molar mass
- 102.13 g/mol
- Monoisotopic mass
- 102.06807956
Overview
4-Hydroxy-3-methyl-2-butanone is a beta-hydroxy ketone.
Names & identifiers
- Preferred name
- 4-Hydroxy-3-methylbutan-2-one
- IUPAC
- 4-hydroxy-3-methylbutan-2-one
- English name
- 4-Hydroxy-3-methyl-2-butanone
- Molecular formula
- C5H10O2
- Molecular weight
- 102.13
Names & synonyms
4-Hydroxy-3-methylbutan-2-one2-Butanone, 4-hydroxy-3-methyl-EINECS 222-238-6AI3-04080VVSRECWZBBJOTG-UHFFFAOYSA-DTXSID80871018NSC 62078RefChem:523841DTXCID10818693222-238-6InChI=1/C5H10O2/c1-4(3-6)5(2)7/h4,6H,3H2,1-2H34-HYDROXY-3-METHYL-2-BUTANONE
Show more names
4-HYDROXY-4-METHYL-2-BUTANONE1-Hydroxy-2-methyl-3-butanone4-hydroxy-3-methylbutan-2-one(WXC09112)4-Hydroxy-3-methyl-2-butanone, tech 85%4-Hydroxy-3-methyl-2-butanone,85%,tech.
3393-64-44-Hydroxy-3-methyl-butan-2-one3-(Hydroxymethyl)-2-butanoneMFCD000047392-Butanone, 4-hydroxy-3-methyl-, (+)-SCHEMBL422046SCHEMBL7669117CHEBI:167070
Database identifiers
- CAS
3393-64-4- PubChem CID
- 18829
- DTXSID
DTXSID80871018- ChEBI
CHEBI:167070- EC Number
- 222-238-6
- Nikkaji
- J180E
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 68.5
Physicochemical properties
- Melting point
- 2.5 °C · 2.5°C (estimate)
- Boiling point
- 90 · 90-95 °C/15 mmHg(lit.)
- Density
- 0.993 g/mL · 0.993 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.438(lit.)
- Flash point
- 79 °C · 79 °C
- pka
- 14.44 · 14.44±0.10(Predicted)
- Sensitive
- Hygroscopic
- LogP
- -0.44 · -0.440 (est)
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 227 · H227-H315-H319-H335
- Precautionary statements
- 210 e-P261-P280a-P305+P351+P338-P405-P501a · P210e-P261-P280a-P305+P351+P338-P405-P501a
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
This chemical does not meet GHS hazard criteria for 86% (37 of 43) of all reports.
Warning
H315 (14%): Causes skin irritation [Warning Skin corrosion/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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (14%)
Safety data
- Symbol(GHS)
- GHS07
- Hazard statements
- H227-H315-H319-H335
- Precautionary statements
- P210e-P261-P280a-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesProtonated diacetone alcohol and protonated 4- hydroxy-3-methyl-2-butanone undergo vinylation and colli- sion-induced dehydration as the only primary reactions, the product of the former reaction consisting of up to 40% of the total product ion distribution.
Additional notes
DefinitionChEBI: 4-Hydroxy-3-methyl-2-butanone is a beta-hydroxy ketone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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